# Bonding information for index 28 -- 0VA_12@O3 0VA_14@H6O 0VA_14@O6 # Index Sim # Frame Type Length Angle N-N dist ## Starting information for simulation # 1 28 1 7995 1 2.83 2.4222 12.996 28 1 7996 1 2.94 2.9820 13.263 28 1 7997 1 2.75 2.8582 13.311 28 1 7998 1 2.68 2.7162 13.200 28 1 8000 1 2.78 2.7457 13.378 28 1 8001 1 2.76 2.7639 13.368 28 1 8002 1 2.96 2.6012 13.359 28 1 8019 1 2.88 2.0241 13.598 28 1 8020 1 2.76 2.5806 13.307 28 1 8021 1 2.77 2.4432 13.471 28 1 8034 1 2.71 2.7685 13.443 28 1 9642 1 2.96 1.8798 13.781 28 1 9644 1 2.71 2.7897 13.792 28 1 9665 1 2.81 2.4740 13.653 28 1 9666 1 2.96 2.5847 14.018 28 1 9667 1 2.72 2.3086 13.907 28 1 9668 1 2.74 2.8566 13.771 28 1 9670 1 2.65 2.3859 13.074 28 1 9672 1 2.79 2.5375 13.185 ## Starting information for simulation # 2 28 2 755 1 2.86 2.3565 13.376 28 2 765 1 2.77 2.5698 13.609 ## Starting information for simulation # 3 ## Starting information for simulation # 4 28 4 1567 1 2.66 2.6952 13.470 ## Starting information for simulation # 5 28 5 2104 1 2.97 2.4367 13.412 28 5 2107 1 2.78 2.8483 13.591 28 5 2109 1 2.73 2.6000 13.289 28 5 2110 1 2.62 3.0945 12.840 28 5 2111 1 2.88 2.2907 13.539 28 5 8084 1 2.93 2.9037 13.899 28 5 8880 1 2.96 2.5197 13.955 28 5 8895 1 2.83 2.3325 14.230 28 5 8896 1 2.73 2.9321 13.789 28 5 8897 1 2.93 2.1607 13.493 28 5 8898 1 2.85 1.9605 13.957 28 5 8913 1 2.89 3.0820 13.840 28 5 8914 1 2.72 2.6401 14.402 28 5 8918 1 2.83 3.0504 14.324 28 5 8919 1 2.86 2.8025 14.537 28 5 8960 1 2.80 2.8113 14.141 28 5 8989 1 2.98 2.8126 13.815 ## Starting information for simulation # 6 28 6 7552 1 2.67 2.3349 13.789 28 6 7560 1 2.77 2.8845 13.255 28 6 7562 1 2.96 2.1708 13.567 28 6 7563 1 2.67 2.4777 13.447 28 6 7564 1 3.00 2.9299 13.196 28 6 7565 1 2.97 1.7997 13.036 28 6 9659 1 2.70 2.7340 13.506 28 6 9699 1 2.79 2.0069 13.553 ## Starting information for simulation # 7 28 7 7522 1 2.85 2.7467 13.493 28 7 7524 1 2.68 2.5190 13.555 28 7 7526 1 2.91 2.0577 13.682 28 7 8329 1 2.59 2.5250 13.763 ## Starting information for simulation # 8 28 8 4697 1 2.89 2.4779 13.503 28 8 4876 1 2.91 1.7846 13.852 28 8 7279 1 2.81 2.2052 13.644 28 8 7331 1 2.88 2.5721 13.615 28 8 7350 1 2.89 2.3654 13.441 28 8 7354 1 2.83 2.8231 13.297 28 8 7356 1 2.81 2.9828 13.388 ## Starting information for simulation # 9 28 9 132 1 2.94 2.8691 13.957 28 9 133 1 2.88 2.8439 13.714 28 9 6402 1 2.72 3.1338 13.517 28 9 6411 1 2.81 2.8493 13.477 28 9 6412 1 2.95 2.4517 13.257 28 9 6413 1 2.74 2.8123 13.899 28 9 6414 1 3.00 1.7681 13.568 28 9 6421 1 2.65 2.8754 13.661 28 9 6426 1 2.92 2.8546 13.531 28 9 6429 1 2.86 2.3976 13.991 28 9 9725 1 2.75 2.5293 13.007 28 9 9726 1 2.73 2.5784 13.460 28 9 9727 1 2.94 2.7089 13.454 ## Starting information for simulation # 10 28 10 1086 1 2.90 2.6811 12.425 28 10 1141 1 2.97 2.2291 12.958 28 10 1142 1 2.79 2.8723 12.788 28 10 1143 1 2.89 2.7896 12.541 28 10 1144 1 2.86 2.8838 13.562 28 10 1145 1 2.94 2.4899 13.383 ## Starting information for simulation # 11 28 11 11 1 2.87 2.4441 12.743 28 11 22 1 2.87 2.7639 13.202 ## Starting information for simulation # 12 28 12 467 1 2.66 3.0757 13.983 28 12 1383 1 2.87 2.6116 13.860 ## Starting information for simulation # 13 ## Starting information for simulation # 14 28 14 7024 1 2.69 2.2430 13.818 28 14 9403 1 2.68 3.0219 13.445 28 14 9404 1 2.73 2.7645 13.258 ## Starting information for simulation # 15 28 15 655 1 2.74 2.4093 12.831 28 15 658 1 2.99 2.4994 13.321 28 15 664 1 2.77 2.5593 13.441 28 15 684 1 2.80 2.6748 12.964 28 15 694 1 2.86 2.7734 13.112 28 15 714 1 2.90 2.3659 13.389 28 15 719 1 2.69 2.7303 12.838 28 15 720 1 2.69 2.6080 13.415 28 15 750 1 2.82 2.9419 13.226 28 15 788 1 2.79 2.5329 13.197 ## Starting information for simulation # 16 ## Starting information for simulation # 17 28 17 725 1 2.91 2.2513 13.554 28 17 4248 1 2.87 2.6890 13.949 28 17 4399 1 2.72 2.9263 13.451 28 17 4400 1 2.76 2.8814 13.403 28 17 4401 1 2.59 2.7231 13.366 28 17 4402 1 2.60 2.5124 13.260 28 17 4403 1 2.90 2.8002 13.333 28 17 4410 1 2.60 2.7784 13.745 28 17 4413 1 2.85 2.5298 13.117 28 17 4415 1 2.76 2.6775 13.567 28 17 4416 1 2.72 2.3538 13.445 28 17 4417 1 2.74 2.9437 13.399 28 17 9415 1 2.95 2.0702 13.491 ## Starting information for simulation # 18 28 18 987 1 2.98 2.2650 13.215 28 18 1024 1 2.71 2.6025 13.422 28 18 1031 1 2.82 2.7838 13.123 28 18 1033 1 2.74 2.3139 13.297 28 18 6166 1 2.80 2.5877 13.052 28 18 8175 1 2.75 2.6738 13.477 28 18 8181 1 2.84 2.0130 13.657 ## Starting information for simulation # 19 28 19 647 1 2.97 1.9113 13.753 28 19 882 1 2.82 2.5988 13.817 28 19 883 1 2.86 2.5790 13.447 28 19 884 1 2.91 3.0510 13.851 28 19 964 1 2.70 2.6145 13.523 28 19 3643 1 2.81 2.2714 13.937 28 19 3662 1 2.94 2.9364 14.001 ## Starting information for simulation # 20 28 20 5560 1 2.87 2.2091 13.221 28 20 5578 1 2.95 2.9681 13.573 28 20 8448 1 2.95 2.7445 13.458 28 20 8449 1 2.61 2.9806 13.706 28 20 8450 1 2.81 2.5870 13.394 28 20 8451 1 2.80 2.4605 13.672 28 20 8486 1 2.65 2.7247 13.466 28 20 8492 1 2.82 2.4780 12.824 28 20 8496 1 2.83 2.1394 13.704 28 20 8501 1 2.67 2.4414 13.752 ## Starting information for simulation # 21 28 21 91 1 2.77 2.7582 13.607 28 21 92 1 2.99 2.7768 13.439 28 21 94 1 2.96 1.8224 13.663 28 21 95 1 2.93 2.0085 13.553 28 21 96 1 2.73 2.7908 12.980 28 21 111 1 2.84 2.9237 13.295 28 21 120 1 2.96 2.1549 13.312 28 21 8133 1 2.82 2.4576 13.432 28 21 9701 1 2.75 2.5513 13.602 28 21 9702 1 2.88 2.3013 13.544 28 21 9703 1 2.93 1.8612 13.393 28 21 9705 1 2.92 2.1532 13.227 28 21 9706 1 2.61 2.5477 13.217 ## Starting information for simulation # 22 28 22 9117 1 2.90 2.4966 13.936 28 22 9136 1 2.78 2.5937 13.595 28 22 9164 1 2.64 2.9074 13.701 28 22 9168 1 2.81 2.9293 13.635 28 22 9191 1 2.80 1.8796 13.306 28 22 9205 1 2.83 1.9456 13.240 28 22 9207 1 2.86 2.5016 13.416 ## Starting information for simulation # 23 28 23 3319 1 2.74 2.3960 13.100 28 23 3331 1 2.80 2.0772 13.395 28 23 3332 1 2.62 2.8177 13.545 28 23 3333 1 2.93 2.5148 13.198 28 23 3334 1 2.81 2.4955 13.036 28 23 3335 1 2.95 2.6776 13.398 28 23 3336 1 2.86 2.8496 13.555 28 23 3383 1 2.96 2.1496 13.096 28 23 3384 1 2.74 2.8682 13.401 28 23 3385 1 2.69 2.2835 12.789 28 23 3386 1 2.94 2.6550 13.111 28 23 3388 1 2.61 2.8228 13.151 28 23 3401 1 2.67 2.6239 13.340 28 23 3404 1 2.82 2.9066 13.408 28 23 3405 1 2.83 3.0329 13.316 28 23 3408 1 2.83 2.9312 13.461 28 23 3411 1 2.92 2.3417 13.396 28 23 3415 1 2.93 2.5792 13.423 28 23 3467 1 2.62 2.7133 13.764 28 23 3468 1 2.84 2.5736 13.567 28 23 3944 1 2.73 2.7159 13.497 28 23 3959 1 2.89 2.7239 13.253 28 23 3974 1 2.95 2.9458 13.502 28 23 3978 1 2.79 2.2033 13.042 28 23 3979 1 2.93 2.9563 12.832 28 23 3993 1 2.88 2.4258 13.603 28 23 3994 1 3.00 2.5438 13.149 28 23 3995 1 2.85 2.1644 13.999 28 23 3996 1 2.74 2.9775 13.092 28 23 3997 1 2.66 3.0535 13.219 28 23 3998 1 2.74 2.8784 12.876 28 23 3999 1 2.62 2.4772 13.222 28 23 4000 1 2.83 2.9807 13.110 28 23 4001 1 2.55 2.4871 13.214 28 23 4002 1 2.91 2.4885 13.002 28 23 4098 1 2.91 2.3905 12.925 28 23 4903 1 2.95 2.8094 13.792 28 23 4904 1 2.89 3.0813 13.435 28 23 4975 1 2.74 3.0404 13.243 ## Starting information for simulation # 24 28 24 3867 1 2.86 3.0710 13.465 28 24 3868 1 2.59 2.9669 13.502 28 24 3869 1 2.80 2.9418 13.203 28 24 3870 1 2.69 2.8544 13.755 ## Starting information for simulation # 25 28 25 6291 1 2.99 2.9874 13.639 28 25 6292 1 2.72 2.8757 13.443 ## Starting information for simulation # 26 28 26 3003 1 2.80 2.8786 13.230 28 26 3004 1 2.87 2.8376 13.888 28 26 3005 1 2.88 2.6119 13.328 28 26 3188 1 2.91 1.9185 13.470 28 26 5651 1 2.63 2.5862 13.688 ## Starting information for simulation # 27 ## Starting information for simulation # 28 28 28 962 1 2.79 2.0092 13.904 28 28 1049 1 2.81 2.8767 14.055 28 28 1051 1 2.91 2.5343 14.216 28 28 1052 1 2.73 2.8546 14.097 28 28 1053 1 2.77 2.7308 14.066 ## Starting information for simulation # 29 28 29 92 1 2.63 2.7481 13.949 28 29 94 1 2.67 2.2659 13.878 28 29 96 1 2.77 2.6710 13.557 28 29 103 1 2.89 2.8571 13.692 28 29 106 1 2.79 2.7143 13.573 28 29 107 1 2.83 2.6057 13.583 28 29 109 1 2.74 2.8485 13.508 28 29 110 1 2.66 3.0659 13.443 28 29 111 1 2.71 2.9068 13.655 28 29 325 1 2.95 2.4221 13.555 28 29 327 1 2.97 1.8664 13.914 28 29 329 1 3.00 2.3596 13.964 28 29 330 1 2.73 3.0087 13.717 28 29 331 1 2.66 2.9452 13.480 28 29 2566 1 2.95 2.3171 13.743 28 29 2567 1 2.79 2.8036 13.555 28 29 2568 1 2.69 2.7693 13.544 28 29 2569 1 2.96 2.4497 13.709 ## Starting information for simulation # 30 28 30 962 1 2.96 2.6133 13.897 28 30 965 1 2.64 2.9126 13.714 28 30 967 1 2.76 3.0676 13.606 28 30 5268 1 2.84 2.7192 13.260 28 30 5273 1 2.96 2.5658 13.483 28 30 5913 1 2.90 1.8224 13.347 28 30 5950 1 2.96 2.1161 13.763 28 30 5960 1 2.87 2.3896 13.597 28 30 5963 1 2.90 2.6497 13.292 28 30 5964 1 2.64 2.7025 13.461 28 30 5966 1 2.89 2.3071 13.110 28 30 6049 1 2.97 2.8404 13.476 28 30 6077 1 2.93 2.2898 12.739 28 30 6095 1 2.88 3.0051 12.942 28 30 6148 1 2.87 2.8809 13.083 28 30 6154 1 2.75 2.7161 13.789 ## Starting information for simulation # 31 ## Starting information for simulation # 32 28 32 961 1 2.99 2.8521 13.734 28 32 1163 1 2.65 2.8136 13.624 28 32 1222 1 2.92 1.9856 13.105 28 32 6660 1 2.57 3.0231 13.573 28 32 6661 1 2.84 2.9264 12.891 28 32 6662 1 2.66 2.9536 13.352 28 32 6664 1 2.94 2.3174 13.335 28 32 6676 1 2.90 2.7210 12.861 28 32 6679 1 2.78 2.8365 13.376 28 32 6681 1 2.89 2.8041 12.990 28 32 6697 1 2.93 2.3652 13.671 28 32 6699 1 2.74 3.0551 12.672 28 32 6785 1 2.91 2.2786 13.187 28 32 6786 1 2.71 2.7930 13.516 28 32 6787 1 2.66 2.7454 13.195 28 32 6789 1 2.68 2.3417 12.951 28 32 7112 1 2.84 3.0572 14.328 28 32 7113 1 2.97 2.8823 13.833 28 32 7117 1 2.82 2.5586 13.562 28 32 7118 1 2.78 2.9325 13.843