# Mol2 file generated by Materials Studio @MOLECULE "Armchair nanotube (7,7)" 1843 1274 0 0 0 SMALL USER_CHARGES @ATOM 1 O3 2.78689 0.808039 0.474948 O.2 0 **** -0.810684 2 O3 6.0675 -2.7021 0.474948 O.2 0 **** -0.810684 3 O3 7.46707 1.89406 0.474948 O.2 0 **** -0.810684 4 O3 5.37384 3.90356 3.9166 O.2 0 **** -0.810684 5 O3 2.09323 7.4137 3.9166 O.2 0 **** -0.810684 6 O3 0.693662 2.81754 3.9166 O.2 0 **** -0.810684 7 O3 5.37384 3.90356 6.40835 O.2 0 **** -0.810684 8 O3 2.09323 7.4137 6.40835 O.2 0 **** -0.810684 9 O3 0.693662 2.81754 6.40835 O.2 0 **** -0.810684 10 O3 2.78689 0.808039 2.9667 O.2 0 **** -0.810684 11 O3 6.0675 -2.7021 2.9667 O.2 0 **** -0.810684 12 O3 7.46707 1.89406 2.9667 O.2 0 **** -0.810684 13 Ca1 5.44049 -1.26923e-014 0.00963662 Ca 0 **** 2 14 Ca1 2.72024 4.7116 3.45129 Ca 0 **** 2 15 Ca1 2.72024 4.7116 6.87366 Ca 0 **** 2 16 Ca1 5.44049 -1.26923e-014 3.43201 Ca 0 **** 2 17 Ca2 2.01488 8.19489 1.72082 Ca 0 **** 2 18 P 3.25124 1.58969 1.72082 P.3 0 **** 1.24274 19 O1 2.67101 3.02626 1.72082 O.2 0 **** -0.810684 20 O2 4.77566 1.61042 1.72082 O.2 0 **** -0.810684 21 Ca2 0.056309 2.3591 1.72082 Ca 0 **** 2 22 P 5.1584 -2.69079 1.72082 P.3 0 **** 1.24274 23 O1 4.20441 -3.91157 1.72082 O.2 0 **** -0.810684 24 O2 4.37823 -1.38097 1.72082 O.2 0 **** -0.810684 25 Ca2 6.08954 3.58082 1.72082 Ca 0 **** 2 26 P 7.91183 1.1011 1.72082 P.3 0 **** 1.24274 27 O1 9.44605 0.88531 1.72082 O.2 0 **** -0.810684 28 O2 7.16757 -0.229455 1.72082 O.2 0 **** -0.810684 29 Ca2 6.14585 -3.48329 5.16247 Ca 0 **** 2 30 P 4.9095 3.12191 5.16247 P.3 0 **** 1.24274 31 O1 5.48972 1.68534 5.16247 O.2 0 **** -0.810684 32 O2 3.38507 3.10118 5.16247 O.2 0 **** -0.810684 33 Ca2 8.10442 2.3525 5.16247 Ca 0 **** 2 34 P 3.00233 7.40239 5.16247 P.3 0 **** 1.24274 35 O1 3.95632 8.62317 5.16247 O.2 0 **** -0.810684 36 O2 3.7825 6.09257 5.16247 O.2 0 **** -0.810684 37 Ca2 2.07119 1.13078 5.16247 Ca 0 **** 2 38 P 0.248902 3.6105 5.16247 P.3 0 **** 1.24274 39 O1 -1.28532 3.82629 5.16247 O.2 0 **** -0.810684 40 O2 0.993161 4.94105 5.16247 O.2 0 **** -0.810684 41 OH -1.21216e-015 -7.76772e-015 5.56377 O.3 0 **** -0.254582 42 H -1.21216e-015 -7.76772e-015 6.4648 H 0 **** 0.254582 43 OH -1.21216e-015 -7.76772e-015 2.12212 O.3 0 **** -0.254582 44 H -1.21216e-015 -7.76772e-015 3.02315 H 0 **** 0.254582 45 O3 10.9476 -3.90356 0.474948 O.2 0 **** -0.810684 46 O3 14.2282 -7.4137 0.474948 O.2 0 **** -0.810684 47 O3 15.6278 -2.81754 0.474948 O.2 0 **** -0.810684 48 O3 13.5346 -0.808039 3.9166 O.2 0 **** -0.810684 49 O3 10.254 2.7021 3.9166 O.2 0 **** -0.810684 50 O3 8.85439 -1.89406 3.9166 O.2 0 **** -0.810684 51 O3 13.5346 -0.808039 6.40835 O.2 0 **** -0.810684 52 O3 10.254 2.7021 6.40835 O.2 0 **** -0.810684 53 O3 8.85439 -1.89406 6.40835 O.2 0 **** -0.810684 54 O3 10.9476 -3.90356 2.9667 O.2 0 **** -0.810684 55 O3 14.2282 -7.4137 2.9667 O.2 0 **** -0.810684 56 O3 15.6278 -2.81754 2.9667 O.2 0 **** -0.810684 57 Ca1 13.6012 -4.7116 0.00963662 Ca 0 **** 2 58 Ca1 10.881 -1.4923e-014 3.45129 Ca 0 **** 2 59 Ca1 10.881 -1.4923e-014 6.87366 Ca 0 **** 2 60 Ca1 13.6012 -4.7116 3.43201 Ca 0 **** 2 61 Ca2 10.1756 3.48329 1.72082 Ca 0 **** 2 62 P 11.412 -3.12191 1.72082 P.3 0 **** 1.24274 63 O1 10.8317 -1.68534 1.72082 O.2 0 **** -0.810684 64 O2 12.9364 -3.10118 1.72082 O.2 0 **** -0.810684 65 Ca2 8.21704 -2.3525 1.72082 Ca 0 **** 2 66 P 13.3191 -7.40239 1.72082 P.3 0 **** 1.24274 67 O1 12.3651 -8.62317 1.72082 O.2 0 **** -0.810684 68 O2 12.539 -6.09257 1.72082 O.2 0 **** -0.810684 69 Ca2 14.2503 -1.13078 1.72082 Ca 0 **** 2 70 P 16.0726 -3.6105 1.72082 P.3 0 **** 1.24274 71 O1 17.6068 -3.82629 1.72082 O.2 0 **** -0.810684 72 O2 15.3283 -4.94105 1.72082 O.2 0 **** -0.810684 73 Ca2 14.3066 -8.19489 5.16247 Ca 0 **** 2 74 P 13.0702 -1.58969 5.16247 P.3 0 **** 1.24274 75 O1 13.6505 -3.02626 5.16247 O.2 0 **** -0.810684 76 O2 11.5458 -1.61042 5.16247 O.2 0 **** -0.810684 77 Ca2 16.2652 -2.3591 5.16247 Ca 0 **** 2 78 P 11.1631 2.69079 5.16247 P.3 0 **** 1.24274 79 O1 12.1171 3.91157 5.16247 O.2 0 **** -0.810684 80 O2 11.9432 1.38097 5.16247 O.2 0 **** -0.810684 81 Ca2 10.2319 -3.58082 5.16247 Ca 0 **** 2 82 P 8.40963 -1.1011 5.16247 P.3 0 **** 1.24274 83 O1 6.87542 -0.88531 5.16247 O.2 0 **** -0.810684 84 O2 9.15389 0.229455 5.16247 O.2 0 **** -0.810684 85 OH 8.16073 -4.7116 1.31953 O.3 0 **** -0.254582 86 H 8.16073 -4.7116 0.418505 H 0 **** 0.254582 87 OH 8.16073 -4.7116 4.76118 O.3 0 **** -0.254582 88 H 8.16073 -4.7116 3.86015 H 0 **** 0.254582 89 O3 19.1084 -8.61516 0.474948 O.2 0 **** -0.810684 90 O3 22.389 -12.1253 0.474948 O.2 0 **** -0.810684 91 O3 23.7885 -7.52914 0.474948 O.2 0 **** -0.810684 92 O3 21.6953 -5.51964 3.9166 O.2 0 **** -0.810684 93 O3 18.4147 -2.0095 3.9166 O.2 0 **** -0.810684 94 O3 17.0151 -6.60566 3.9166 O.2 0 **** -0.810684 95 O3 21.6953 -5.51964 6.40835 O.2 0 **** -0.810684 96 O3 18.4147 -2.0095 6.40835 O.2 0 **** -0.810684 97 O3 17.0151 -6.60566 6.40835 O.2 0 **** -0.810684 98 O3 19.1084 -8.61516 2.9667 O.2 0 **** -0.810684 99 O3 22.389 -12.1253 2.9667 O.2 0 **** -0.810684 100 O3 23.7885 -7.52914 2.9667 O.2 0 **** -0.810684 101 Ca1 21.7619 -9.4232 0.00963662 Ca 0 **** 2 102 Ca1 19.0417 -4.7116 3.45129 Ca 0 **** 2 103 Ca1 19.0417 -4.7116 6.87366 Ca 0 **** 2 104 Ca1 21.7619 -9.4232 3.43201 Ca 0 **** 2 105 Ca2 18.3363 -1.22831 1.72082 Ca 0 **** 2 106 P 19.5727 -7.83351 1.72082 P.3 0 **** 1.24274 107 O1 18.9925 -6.39694 1.72082 O.2 0 **** -0.810684 108 O2 21.0971 -7.81278 1.72082 O.2 0 **** -0.810684 109 Ca2 16.3778 -7.0641 1.72082 Ca 0 **** 2 110 P 21.4799 -12.114 1.72082 P.3 0 **** 1.24274 111 O1 20.5259 -13.3348 1.72082 O.2 0 **** -0.810684 112 O2 20.6997 -10.8042 1.72082 O.2 0 **** -0.810684 113 Ca2 22.411 -5.84238 1.72082 Ca 0 **** 2 114 P 24.2333 -8.3221 1.72082 P.3 0 **** 1.24274 115 O1 25.7675 -8.53789 1.72082 O.2 0 **** -0.810684 116 O2 23.489 -9.65265 1.72082 O.2 0 **** -0.810684 117 Ca2 22.4673 -12.9065 5.16247 Ca 0 **** 2 118 P 21.231 -6.30129 5.16247 P.3 0 **** 1.24274 119 O1 21.8112 -7.73786 5.16247 O.2 0 **** -0.810684 120 O2 19.7065 -6.32202 5.16247 O.2 0 **** -0.810684 121 Ca2 24.4259 -7.0707 5.16247 Ca 0 **** 2 122 P 19.3238 -2.02081 5.16247 P.3 0 **** 1.24274 123 O1 20.2778 -0.80003 5.16247 O.2 0 **** -0.810684 124 O2 20.104 -3.33063 5.16247 O.2 0 **** -0.810684 125 Ca2 18.3927 -8.29242 5.16247 Ca 0 **** 2 126 P 16.5704 -5.8127 5.16247 P.3 0 **** 1.24274 127 O1 15.0361 -5.59691 5.16247 O.2 0 **** -0.810684 128 O2 17.3146 -4.48215 5.16247 O.2 0 **** -0.810684 129 OH 16.3215 -9.4232 5.56377 O.3 0 **** -0.254582 130 H 16.3215 -9.4232 6.4648 H 0 **** 0.254582 131 OH 16.3215 -9.4232 2.12212 O.3 0 **** -0.254582 132 H 16.3215 -9.4232 3.02315 H 0 **** 0.254582 133 O3 27.2691 -13.3268 0.474948 O.2 0 **** -0.810684 134 O3 30.5497 -16.8369 0.474948 O.2 0 **** -0.810684 135 O3 31.9493 -12.2407 0.474948 O.2 0 **** -0.810684 136 O3 29.856 -10.2312 3.9166 O.2 0 **** -0.810684 137 O3 26.5754 -6.7211 3.9166 O.2 0 **** -0.810684 138 O3 25.1759 -11.3173 3.9166 O.2 0 **** -0.533467 139 O3 29.856 -10.2312 6.40835 O.2 0 **** -0.810684 140 O3 26.5754 -6.7211 6.40835 O.2 0 **** -0.810684 141 O3 25.1759 -11.3173 6.40835 O.3 0 **** 0 142 O3 27.2691 -13.3268 2.9667 O.2 0 **** -0.810684 143 O3 30.5497 -16.8369 2.9667 O.2 0 **** -0.810684 144 O3 31.9493 -12.2407 2.9667 O.2 0 **** -0.810684 145 Ca1 29.9227 -14.1348 0.00963662 Ca 0 **** 2 146 Ca1 27.2024 -9.4232 3.45129 Ca 0 **** 2 147 Ca1 27.2024 -9.4232 6.87366 Ca 0 **** 2 148 Ca1 29.9227 -14.1348 3.43201 Ca 0 **** 2 149 Ca2 26.4971 -5.93991 1.72082 Ca 0 **** 2 150 P 27.7334 -12.5451 1.72082 P.3 0 **** 1.24274 151 O1 27.1532 -11.1085 1.72082 O.2 0 **** -0.810684 152 O2 29.2579 -12.5244 1.72082 O.2 0 **** -0.810684 153 P 29.6406 -16.8256 1.72082 P.3 0 **** 1.24274 154 O1 28.6866 -18.0464 1.72082 O.2 0 **** -0.810684 155 O2 28.8604 -15.5158 1.72082 O.2 0 **** -0.810684 156 Ca2 30.5717 -10.554 1.72082 Ca 0 **** 2 157 P 32.394 -13.0337 1.72082 P.3 0 **** 1.24274 158 O1 33.9282 -13.2495 1.72082 O.2 0 **** -0.810684 159 O2 31.6498 -14.3643 1.72082 O.2 0 **** -0.810684 160 Ca2 30.628 -17.6181 5.16247 Ca 0 **** 2 161 P 29.3917 -11.0129 5.16247 P.3 0 **** 1.24274 162 O1 29.9719 -12.4495 5.16247 O.2 0 **** -0.810684 163 O2 27.8673 -11.0336 5.16247 O.2 0 **** -0.810684 164 Ca2 32.5866 -11.7823 5.16247 Ca 0 **** 2 165 P 27.4845 -6.73241 5.16247 P.3 0 **** 1.24274 166 O1 28.4385 -5.51163 5.16247 O.2 0 **** -0.810684 167 O2 28.2647 -8.04223 5.16247 O.2 0 **** -0.810684 168 Ca2 26.5534 -13.004 5.16247 Ca 0 **** 2 169 P 24.7311 -10.5243 5.16247 Du 0 **** 1.6004 170 O1 23.1969 -10.3085 5.16247 O.2 0 **** -0.533467 171 O2 25.4754 -9.19375 5.16247 O.2 0 **** -0.533467 172 OH 24.4822 -14.1348 1.31953 O.3 0 **** -0.254582 173 H 24.4822 -14.1348 0.418505 H 0 **** 0.254582 174 OH 24.4822 -14.1348 4.76118 O.3 0 **** -0.254582 175 H 24.4822 -14.1348 3.86015 H 0 **** 0.254582 176 O3 2.78689 10.2312 0.474948 O.2 0 **** -0.810684 177 O3 6.0675 6.7211 0.474948 O.2 0 **** -0.810684 178 O3 7.46707 11.3173 0.474948 O.2 0 **** -0.810684 179 O3 5.37384 13.3268 3.9166 O.2 0 **** -0.810684 180 O3 2.09323 16.8369 3.9166 O.2 0 **** -0.810684 181 O3 0.693662 12.2407 3.9166 O.2 0 **** -0.810684 182 O3 5.37384 13.3268 6.40835 O.2 0 **** -0.810684 183 O3 2.09323 16.8369 6.40835 O.2 0 **** -0.810684 184 O3 0.693662 12.2407 6.40835 O.2 0 **** -0.810684 185 O3 2.78689 10.2312 2.9667 O.2 0 **** -0.810684 186 O3 6.0675 6.7211 2.9667 O.2 0 **** -0.810684 187 O3 7.46707 11.3173 2.9667 O.2 0 **** -0.810684 188 Ca1 5.44049 9.4232 0.00963662 Ca 0 **** 2 189 Ca1 2.72024 14.1348 3.45129 Ca 0 **** 2 190 Ca1 2.72024 14.1348 6.87366 Ca 0 **** 2 191 Ca1 5.44049 9.4232 3.43201 Ca 0 **** 2 192 Ca2 2.01488 17.6181 1.72082 Ca 0 **** 2 193 P 3.25124 11.0129 1.72082 P.3 0 **** 1.24274 194 O1 2.67101 12.4495 1.72082 O.2 0 **** -0.810684 195 O2 4.77566 11.0336 1.72082 O.2 0 **** -0.810684 196 Ca2 0.056309 11.7823 1.72082 Ca 0 **** 2 197 P 5.1584 6.73241 1.72082 P.3 0 **** 1.24274 198 O1 4.20441 5.51163 1.72082 O.2 0 **** -0.810684 199 O2 4.37823 8.04223 1.72082 O.2 0 **** -0.810684 200 Ca2 6.08954 13.004 1.72082 Ca 0 **** 2 201 P 7.91183 10.5243 1.72082 P.3 0 **** 1.24274 202 O1 9.44605 10.3085 1.72082 O.2 0 **** -0.810684 203 O2 7.16757 9.19375 1.72082 O.2 0 **** -0.810684 204 Ca2 6.14585 5.93991 5.16247 Ca 0 **** 2 205 P 4.9095 12.5451 5.16247 P.3 0 **** 1.24274 206 O1 5.48972 11.1085 5.16247 O.2 0 **** -0.810684 207 O2 3.38507 12.5244 5.16247 O.2 0 **** -0.810684 208 Ca2 8.10442 11.7757 5.16247 Ca 0 **** 2 209 P 3.00233 16.8256 5.16247 P.3 0 **** 1.24274 210 O1 3.95632 18.0464 5.16247 O.2 0 **** -0.810684 211 O2 3.7825 15.5158 5.16247 O.2 0 **** -0.810684 212 Ca2 2.07119 10.554 5.16247 Ca 0 **** 2 213 P 0.248902 13.0337 5.16247 P.3 0 **** 1.24274 214 O1 -1.28532 13.2495 5.16247 O.2 0 **** -0.810684 215 O2 0.993161 14.3643 5.16247 O.2 0 **** -0.810684 216 OH -1.21216e-015 9.4232 5.56377 O.3 0 **** -0.254582 217 H -1.21216e-015 9.4232 6.4648 H 0 **** 0.254582 218 OH -1.21216e-015 9.4232 2.12212 O.3 0 **** -0.254582 219 H -1.21216e-015 9.4232 3.02315 H 0 **** 0.254582 220 OH 8.16073 4.7116 1.31953 O.3 0 **** -0.254582 221 H 8.16073 4.7116 0.418505 H 0 **** 0.254582 222 OH 8.16073 4.7116 4.76118 O.3 0 **** -0.254582 223 H 8.16073 4.7116 3.86015 H 0 **** 0.254582 224 OH 16.3215 -1.4014e-014 5.56377 O.3 0 **** -0.254582 225 H 16.3215 -1.4014e-014 6.4648 H 0 **** 0.254582 226 OH 16.3215 -1.4014e-014 2.12212 O.3 0 **** -0.254582 227 H 16.3215 -1.4014e-014 3.02315 H 0 **** 0.254582 228 O3 27.2691 -3.90356 0.474948 O.2 0 **** -0.810684 229 O3 30.5497 -7.4137 0.474948 O.2 0 **** -0.810684 230 O3 31.9493 -2.81754 0.474948 O.2 0 **** -0.810684 231 O3 29.856 -0.808039 3.9166 O.2 0 **** -0.810684 232 O3 26.5754 2.7021 3.9166 O.2 0 **** -0.810684 233 O3 25.1759 -1.89406 3.9166 O.2 0 **** -0.810684 234 O3 29.856 -0.808039 6.40835 O.2 0 **** -0.810684 235 O3 26.5754 2.7021 6.40835 O.2 0 **** -0.810684 236 O3 25.1759 -1.89406 6.40835 O.2 0 **** -0.810684 237 O3 27.2691 -3.90356 2.9667 O.2 0 **** -0.810684 238 O3 30.5497 -7.4137 2.9667 O.2 0 **** -0.810684 239 O3 31.9493 -2.81754 2.9667 O.2 0 **** -0.810684 240 Ca1 29.9227 -4.7116 0.00963662 Ca 0 **** 2 241 Ca1 27.2024 -2.05677e-014 3.45129 Ca 0 **** 2 242 Ca1 27.2024 -2.05677e-014 6.87366 Ca 0 **** 2 243 Ca1 29.9227 -4.7116 3.43201 Ca 0 **** 2 244 Ca2 26.4971 3.48329 1.72082 Ca 0 **** 2 245 P 27.7334 -3.12191 1.72082 P.3 0 **** 1.24274 246 O1 27.1532 -1.68534 1.72082 O.2 0 **** -0.810684 247 O2 29.2579 -3.10118 1.72082 O.2 0 **** -0.810684 248 Ca2 24.5385 -2.3525 1.72082 Ca 0 **** 2 249 P 29.6406 -7.40239 1.72082 P.3 0 **** 1.24274 250 O1 28.6866 -8.62317 1.72082 O.2 0 **** -0.810684 251 O2 28.8604 -6.09257 1.72082 O.2 0 **** -0.810684 252 Ca2 30.5717 -1.13078 1.72082 Ca 0 **** 2 253 P 32.394 -3.6105 1.72082 P.3 0 **** 1.24274 254 O1 33.9282 -3.82629 1.72082 O.2 0 **** -0.810684 255 O2 31.6498 -4.94105 1.72082 O.2 0 **** -0.810684 256 Ca2 30.628 -8.19489 5.16247 Ca 0 **** 2 257 P 29.3917 -1.58969 5.16247 P.3 0 **** 1.24274 258 O1 29.9719 -3.02626 5.16247 O.2 0 **** -0.810684 259 O2 27.8673 -1.61042 5.16247 O.2 0 **** -0.810684 260 Ca2 32.5866 -2.3591 5.16247 Ca 0 **** 2 261 P 27.4845 2.69079 5.16247 P.3 0 **** 1.24274 262 O1 28.4385 3.91157 5.16247 O.2 0 **** -0.810684 263 O2 28.2647 1.38097 5.16247 O.2 0 **** -0.810684 264 Ca2 26.5534 -3.58082 5.16247 Ca 0 **** 2 265 P 24.7311 -1.1011 5.16247 P.3 0 **** 1.24274 266 O1 23.1969 -0.88531 5.16247 O.2 0 **** -0.810684 267 O2 25.4754 0.229455 5.16247 O.2 0 **** -0.810684 268 OH 24.4822 -4.7116 1.31953 O.3 0 **** -0.254582 269 H 24.4822 -4.7116 0.418505 H 0 **** 0.254582 270 OH 24.4822 -4.7116 4.76118 O.3 0 **** -0.254582 271 H 24.4822 -4.7116 3.86015 H 0 **** 0.254582 272 O3 2.78689 19.6544 0.474948 O.2 0 **** -0.810684 273 O3 6.0675 16.1443 0.474948 O.2 0 **** -0.810684 274 O3 7.46707 20.7405 0.474948 O.2 0 **** -0.810684 275 O3 5.37384 22.75 3.9166 O.2 0 **** -0.810684 276 O3 2.09323 26.2601 3.9166 O.2 0 **** -0.810684 277 O3 0.693662 21.6639 3.9166 O.2 0 **** -0.810684 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1.72082 O.2 0 **** -0.810684 299 O2 7.16757 18.6169 1.72082 O.2 0 **** -0.810684 300 Ca2 6.14585 15.3631 5.16247 Ca 0 **** 2 301 P 4.9095 21.9683 5.16247 P.3 0 **** 1.24274 302 O1 5.48972 20.5317 5.16247 O.2 0 **** -0.810684 303 O2 3.38507 21.9476 5.16247 O.2 0 **** -0.810684 304 Ca2 8.10442 21.1989 5.16247 Ca 0 **** 2 305 P 3.00233 26.2488 5.16247 P.3 0 **** 1.24274 306 O1 3.95632 27.4696 5.16247 O.2 0 **** -0.810684 307 O2 3.7825 24.939 5.16247 O.2 0 **** -0.810684 308 Ca2 2.07119 19.9772 5.16247 Ca 0 **** 2 309 P 0.248902 22.4569 5.16247 P.3 0 **** 1.24274 310 O1 -1.28532 22.6727 5.16247 O.2 0 **** -0.810684 311 O2 0.993161 23.7875 5.16247 O.2 0 **** -0.810684 312 OH -1.21216e-015 18.8464 5.56377 O.3 0 **** -0.254582 313 H -1.21216e-015 18.8464 6.4648 H 0 **** 0.254582 314 OH -1.21216e-015 18.8464 2.12212 O.3 0 **** -0.254582 315 H -1.21216e-015 18.8464 3.02315 H 0 **** 0.254582 316 OH 8.16073 14.1348 1.31953 O.3 0 **** -0.254582 317 H 8.16073 14.1348 0.418505 H 0 **** 0.254582 318 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