# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 16 22:41:33 2020
#   Inital geometry file: a 290 line input string
#   Ligand name: (2S)-2-{[(1R)-1-hydroxyhexadecyl]oxy}-3-{[(1R)-1-hydroxyoctadecyl]oxy}propyl 2-(trimethylammonio)ethyl phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCC[C@H](O)OC[C@@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)O[C@@H](O)CCCCCCCCCCCCCCC
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 P42  P42  '(2S)-2-{[(1R)-1-hydroxyhexadecyl]oxy}-3-{[(1R)-1-hydroxyoctadecyl]oxy}propyl 2-(trimethylammonio)ethyl phosphate'  ligand  140  52  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P42
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 P42  C4    C  CH2    0  -0.188   -2.3251  -3.7190  -2.1001
 P42  C5    C  CH2    0  -0.352   -3.4165  -2.6746  -2.0200
 P42  C6    C  CH3    0  -0.565   -2.7296  -1.5268  -4.0962
 P42  C7    C  CH3    0  -0.542   -4.4690  -0.6085  -2.6760
 P42  C8    C  CH3    0  -0.559   -2.1598  -0.5229  -1.9592
 P42  CBX   C  CH3    0  -0.662  -20.8044   5.0958  -1.6640
 P42  CBV   C  CH2    0  -0.418  -19.8140   4.5831  -0.6277
 P42  CBS   C  CH2    0  -0.406  -18.4301   4.3159  -1.2072
 P42  CBH   C  CH2    0  -0.411  -17.4315   3.8105  -0.1737
 P42  CAQ   C  CH2    0  -0.411  -16.0515   3.5265  -0.7539
 P42  CAP   C  CH2    0  -0.411  -15.0557   3.0213   0.2827
 P42  CAO   C  CH2    0  -0.412  -13.6762   2.7302  -0.2951
 P42  CAN   C  CH2    0  -0.412  -12.6830   2.2240   0.7437
 P42  CAM   C  CH2    0  -0.412  -11.3038   1.9287   0.1673
 P42  CAL   C  CH2    0  -0.412  -10.3119   1.4221   1.2072
 P42  CAK   C  CH2    0  -0.412   -8.9346   1.1202   0.6300
 P42  CAJ   C  CH2    0  -0.411   -7.9422   0.6150   1.6699
 P42  CAI   C  CH2    0  -0.417   -6.5666   0.3121   1.0899
 P42  CAH   C  CH2    0  -0.404   -5.5677  -0.1894   2.1254
 P42  CAG   C  CH2    0  -0.441   -4.2081  -0.5140   1.5236
 P42  CAE   C  CH2    0  -0.518   -1.8432  -1.3173   1.8820
 P42  CAD   C  CH1    0   0.314   -0.8545  -2.0120   2.8015
 P42  OAA   O  OH1    0  -0.665   -0.6067  -1.3069   3.9841
 P42  CAB   C  CH2    0  -0.176    1.2027  -3.1712   2.5937
 P42  CBE   C  CH1    0  -0.021    2.1858  -3.6191   1.5290
 P42  CBK   C  CH2    0  -0.156    1.5038  -4.2221   0.2963
 P42  OBL   O  O2     0  -0.593    1.1407  -3.1980  -0.6064
 P42  PBM   P  P      0   1.378    0.2910  -3.5412  -1.9422
 P42  OBF   O  OP    -1  -0.778    0.4847  -2.3966  -2.8936
 P42  OBU   O  O      0  -0.794    0.5030  -4.9536  -2.3903
 P42  OBN   O  O2     0  -0.608   -1.2240  -3.4110  -1.2826
 P42  OBD   O  O2     0  -0.501    3.0202  -2.5247   1.2179
 P42  CBC   C  CH1    0   0.300    4.3099  -2.8166   0.7656
 P42  OBJ   O  OH1    0  -0.654    4.3188  -3.3842  -0.5122
 P42  CBB   C  CH2    0  -0.498    5.1081  -1.5247   0.8445
 P42  CBA   C  CH2    0  -0.418    6.5576  -1.6791   0.4029
 P42  CAZ   C  CH2    0  -0.412    7.3577  -0.3977   0.6012
 P42  CAY   C  CH2    0  -0.412    8.8151  -0.5226   0.1767
 P42  CAX   C  CH2    0  -0.412    9.6103   0.7582   0.3953
 P42  CAW   C  CH2    0  -0.412   11.0731   0.6430  -0.0138
 P42  CAV   C  CH2    0  -0.412   11.8625   1.9244   0.2218
 P42  CAU   C  CH2    0  -0.412   13.3302   1.8136  -0.1705
 P42  CAT   C  CH2    0  -0.412   14.1152   3.0957   0.0758
 P42  CAS   C  CH2    0  -0.412   15.5872   2.9864  -0.3007
 P42  CAR   C  CH2    0  -0.411   16.3696   4.2680  -0.0439
 P42  CBI   C  CH2    0  -0.412   17.8451   4.1585  -0.4066
 P42  CBT   C  CH2    0  -0.406   18.6263   5.4391  -0.1417
 P42  CBW   C  CH2    0  -0.419   20.1047   5.3290  -0.4931
 P42  CBY   C  CH3    0  -0.662   20.8755   6.6132  -0.2212
 P42  H4    H  HCH2   0   0.259   -2.7980  -4.6428  -1.7520
 P42  H4A   H  HCH2   0   0.236   -2.0512  -3.9024  -3.1436
 P42  H5    H  HCH2   0   0.305   -4.3043  -3.0894  -2.4984
 P42  H5A   H  HCH2   0   0.298   -3.6681  -2.4627  -0.9807
 P42  H6    H  HCH3   0   0.296   -2.7382  -0.5599  -4.5926
 P42  H6A   H  HCH3   0   0.293   -3.4145  -2.2016  -4.6035
 P42  H6B   H  HCH3   0   0.295   -1.7203  -1.9274  -4.1074
 P42  H7    H  HCH3   0   0.299   -5.2031  -1.1611  -3.2558
 P42  H7A   H  HCH3   0   0.298   -4.3246   0.3779  -3.1086
 P42  H7B   H  HCH3   0   0.274   -4.8167  -0.5066  -1.6497
 P42  H8    H  HCH3   0   0.286   -2.1151   0.4554  -2.4306
 P42  H8A   H  HCH3   0   0.312   -1.1873  -0.9982  -2.0138
 P42  H8B   H  HCH3   0   0.269   -2.4701  -0.4074  -0.9247
 P42  HBX   H  HCH3   0   0.215  -20.4725   6.0423  -2.0955
 P42  HBXA  H  HCH3   0   0.215  -20.9207   4.3848  -2.4844
 P42  HBV   H  HCH2   0   0.210  -19.7300   5.3069   0.1889
 P42  HBS   H  HCH2   0   0.205  -18.5138   3.5856  -2.0198
 P42  HBSA  H  HCH2   0   0.205  -18.0468   5.2346  -1.6653
 P42  HBH   H  HCH2   0   0.206  -17.3405   4.5459   0.6335
 P42  HBHA  H  HCH2   0   0.205  -17.8219   2.8985   0.2915
 P42  HAQ   H  HCH2   0   0.206  -16.1419   2.7900  -1.5601
 P42  HAQA  H  HCH2   0   0.206  -15.6599   4.4376  -1.2198
 P42  HAP   H  HCH2   0   0.206  -14.9632   3.7593   1.0871
 P42  HAPA  H  HCH2   0   0.205  -15.4501   2.1124   0.7507
 P42  HAO   H  HCH2   0   0.206  -13.7686   1.9916  -1.0993
 P42  HAOA  H  HCH2   0   0.205  -13.2807   3.6385  -0.7632
 P42  HAN   H  HCH2   0   0.206  -12.5895   2.9633   1.5469
 P42  HANA  H  HCH2   0   0.205  -13.0800   1.3169   1.2127
 P42  HAM   H  HCH2   0   0.206  -11.3975   1.1891  -0.6356
 P42  HAL   H  HCH2   0   0.207  -10.2150   2.1636   2.0080
 P42  HAK   H  HCH2   0   0.207   -9.0319   0.3776  -0.1697
 P42  HAKA  H  HCH2   0   0.206   -8.5349   2.0236   0.1560
 P42  HAJ   H  HCH2   0   0.208   -7.8430   1.3578   2.4691
 P42  HAJA  H  HCH2   0   0.207   -8.3412  -0.2885   2.1438
 P42  HAI   H  HCH2   0   0.206   -6.6678  -0.4337   0.2924
 P42  HAIA  H  HCH2   0   0.208   -6.1690   1.2140   0.6114
 P42  HAH   H  HCH2   0   0.212   -5.4477   0.5633   2.9117
 P42  HAG   H  HCH2   0   0.205   -4.3420  -1.2708   0.7412
 P42  HAF   H  HCH2   0   0.219   -3.0718  -0.2944   3.3356
 P42  HAFA  H  HCH2   0   0.214   -3.5764  -1.9389   3.0009
 P42  HAE   H  HCH2   0   0.238   -1.9827  -1.9646   1.0123
 P42  HAEA  H  HCH2   0   0.226   -1.4004  -0.3858   1.5087
 P42  HAD   H  HCH1   0   0.193   -1.2728  -2.9738   3.1325
 P42  HOAA  H  HOH1   0   0.445   -0.3808  -0.3956   3.7619
 P42  HAB   H  HCH2   0   0.217    1.7577  -2.7666   3.4494
 P42  HABA  H  HCH2   0   0.205    0.6650  -4.0602   2.9510
 P42  HBE   H  HCH1   0   0.227    2.7740  -4.4263   1.9919
 P42  HBK   H  HCH2   0   0.218    2.1801  -4.9279  -0.1882
 P42  HBKA  H  HCH2   0   0.210    0.6317  -4.7930   0.6345
 P42  HBC   H  HCH1   0   0.196    4.7708  -3.5796   1.4095
 P42  HOBJ  H  HOH1   0   0.444    3.9542  -2.7462  -1.1373
 P42  HBB   H  HCH2   0   0.227    4.6141  -0.7555   0.2391
 P42  HBBA  H  HCH2   0   0.229    5.0814  -1.1695   1.8786
 P42  HBA   H  HCH2   0   0.212    7.0297  -2.4903   0.9682
 P42  HAZ   H  HCH2   0   0.209    6.8851   0.4166   0.0407
 P42  HAY   H  HCH2   0   0.207    9.2862  -1.3421   0.7309
 P42  HAYA  H  HCH2   0   0.207    8.8642  -0.8057  -0.8807
 P42  HAX   H  HCH2   0   0.207    9.1409   1.5767  -0.1620
 P42  HAXA  H  HCH2   0   0.206    9.5519   1.0423   1.4521
 P42  HAW   H  HCH2   0   0.206   11.5411  -0.1790   0.5394
 P42  HAWA  H  HCH2   0   0.206   11.1350   0.3674  -1.0725
 P42  HAV   H  HCH2   0   0.206   11.3981   2.7450  -0.3365
 P42  HAVA  H  HCH2   0   0.206   11.7912   2.2026   1.2794
 P42  HAU   H  HCH2   0   0.206   13.7937   0.9915   0.3864
 P42  HAUA  H  HCH2   0   0.206   13.4046   1.5396  -1.2289
 P42  HAT   H  HCH2   0   0.206   13.6562   3.9166  -0.4864
 P42  HATA  H  HCH2   0   0.206   14.0321   3.3724   1.1329
 P42  HAS   H  HCH2   0   0.206   16.0449   2.1634   0.2597
 P42  HAR   H  HCH2   0   0.206   15.9163   5.0901  -0.6090
 P42  HBI   H  HCH2   0   0.206   18.2970   3.3345   0.1571
 P42  HBIA  H  HCH2   0   0.206   17.9402   3.8874  -1.4640
 P42  HBT   H  HCH2   0   0.206   18.1788   6.2627  -0.7096
 P42  HBTA  H  HCH2   0   0.205   18.5257   5.7133   0.9146
 P42  HBW   H  HCH2   0   0.210   20.5498   4.5056   0.0744
 P42  HBY   H  HCH3   0   0.225   21.9284   6.5147  -0.4882
 P42  HBYA  H  HCH3   0   0.215   20.4659   7.4474  -0.7942
 P42  N     N  NT     1  -0.376   -3.1722  -1.3435  -2.6859
 P42  H77   H  HCH3   0   0.226  -21.7907   5.2604  -1.2285
 P42  H78   H  HCH2   0   0.209  -20.2001   3.6633  -0.1776
 P42  H79   H  HCH2   0   0.206  -10.9060   2.8354  -0.3019
 P42  H80   H  HCH2   0   0.206  -10.7119   0.5178   1.6793
 P42  H81   H  HCH2   0   0.210   -5.9678  -1.0829   2.6166
 P42  H82   H  HCH2   0   0.213   -3.8121   0.3776   1.0242
 P42  H83   H  HCH2   0   0.216    6.6003  -1.9744  -0.6489
 P42  H84   H  HCH2   0   0.208    7.3118  -0.1030   1.6555
 P42  H85   H  HCH2   0   0.206   15.6730   2.7141  -1.3587
 P42  H86   H  HCH2   0   0.206   16.2764   4.5427   1.0128
 P42  H87   H  HCH2   0   0.210   20.2061   5.0571  -1.5485
 P42  H88   H  HCH3   0   0.215   20.8267   6.8864   0.8348
 P42  OAC   O  O2     0  -0.486    0.3076  -2.2287   2.0590
 P42  CAF   C  CH2    0  -0.410   -3.1891  -1.0274   2.5328

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 P42  C4   H4    single  0.970  0.020  1.090
 P42  C4   H4A   single  0.970  0.020  1.090
 P42  C5   C4    single  1.513  0.020  1.513
 P42  C5   H5    single  0.970  0.020  1.090
 P42  C5   H5A   single  0.970  0.020  1.090
 P42  C6   N     single  1.489  0.020  1.489
 P42  C6   H6    single  0.970  0.020  1.090
 P42  C6   H6A   single  0.970  0.020  1.090
 P42  C6   H6B   single  0.970  0.020  1.090
 P42  C7   N     single  1.491  0.020  1.491
 P42  C7   H7    single  0.970  0.020  1.090
 P42  C7   H7A   single  0.970  0.020  1.090
 P42  C7   H7B   single  0.970  0.020  1.090
 P42  C8   N     single  1.492  0.020  1.492
 P42  C8   H8    single  0.970  0.020  1.090
 P42  C8   H8A   single  0.970  0.020  1.090
 P42  C8   H8B   single  0.970  0.020  1.090
 P42  CBX  CBV   single  1.522  0.020  1.522
 P42  CBX  HBX   single  0.970  0.020  1.090
 P42  CBX  HBXA  single  0.970  0.020  1.090
 P42  CBV  CBS   single  1.524  0.020  1.524
 P42  CBV  HBV   single  0.970  0.020  1.090
 P42  CBS  CBH   single  1.523  0.020  1.523
 P42  CBS  HBS   single  0.970  0.020  1.090
 P42  CBS  HBSA  single  0.970  0.020  1.090
 P42  CBH  CAQ   single  1.524  0.020  1.524
 P42  CBH  HBH   single  0.970  0.020  1.090
 P42  CBH  HBHA  single  0.970  0.020  1.090
 P42  CAQ  HAQ   single  0.970  0.020  1.090
 P42  CAQ  HAQA  single  0.970  0.020  1.090
 P42  CAP  CAQ   single  1.524  0.020  1.524
 P42  CAP  CAO   single  1.524  0.020  1.524
 P42  CAP  HAP   single  0.970  0.020  1.090
 P42  CAP  HAPA  single  0.970  0.020  1.090
 P42  CAO  HAO   single  0.970  0.020  1.090
 P42  CAO  HAOA  single  0.970  0.020  1.090
 P42  CAN  CAO   single  1.524  0.020  1.524
 P42  CAN  CAM   single  1.524  0.020  1.524
 P42  CAN  HAN   single  0.970  0.020  1.090
 P42  CAN  HANA  single  0.970  0.020  1.090
 P42  CAM  CAL   single  1.524  0.020  1.524
 P42  CAM  HAM   single  0.970  0.020  1.090
 P42  CAL  CAK   single  1.524  0.020  1.524
 P42  CAL  HAL   single  0.970  0.020  1.090
 P42  CAK  HAK   single  0.970  0.020  1.090
 P42  CAK  HAKA  single  0.970  0.020  1.090
 P42  CAJ  CAK   single  1.524  0.020  1.524
 P42  CAJ  CAI   single  1.523  0.020  1.523
 P42  CAJ  HAJ   single  0.970  0.020  1.090
 P42  CAJ  HAJA  single  0.970  0.020  1.090
 P42  CAI  HAI   single  0.970  0.020  1.090
 P42  CAI  HAIA  single  0.970  0.020  1.090
 P42  CAH  CAI   single  1.524  0.020  1.524
 P42  CAH  HAH   single  0.970  0.020  1.090
 P42  CAG  CAH   single  1.522  0.020  1.522
 P42  CAG  CAF   single  1.523  0.020  1.523
 P42  CAG  HAG   single  0.970  0.020  1.090
 P42  CAF  CAE   single  1.523  0.020  1.523
 P42  CAF  HAF   single  0.970  0.020  1.090
 P42  CAF  HAFA  single  0.970  0.020  1.090
 P42  CAE  HAE   single  0.970  0.020  1.090
 P42  CAE  HAEA  single  0.970  0.020  1.090
 P42  CAD  CAE   single  1.518  0.020  1.518
 P42  CAD  OAA   single  1.399  0.020  1.399
 P42  CAD  HAD   single  0.970  0.020  1.090
 P42  OAA  HOAA  single  0.850  0.020  0.980
 P42  OAC  CAD   single  1.396  0.020  1.396
 P42  CAB  OAC   single  1.405  0.020  1.405
 P42  CAB  HAB   single  0.970  0.020  1.090
 P42  CAB  HABA  single  0.970  0.020  1.090
 P42  CBE  CAB   single  1.517  0.020  1.517
 P42  CBE  OBD   single  1.411  0.020  1.411
 P42  CBE  HBE   single  0.970  0.020  1.090
 P42  CBK  CBE   single  1.532  0.020  1.532
 P42  CBK  HBK   single  0.970  0.020  1.090
 P42  CBK  HBKA  single  0.970  0.020  1.090
 P42  OBL  CBK   single  1.413  0.020  1.413
 P42  PBM  OBL   single  1.620  0.020  1.620
 P42  PBM  OBF   deloc   1.501  0.020  1.501
 P42  OBU  PBM   deloc   1.497  0.020  1.497
 P42  OBN  C4    single  1.406  0.020  1.406
 P42  OBN  PBM   single  1.657  0.020  1.657
 P42  CBC  OBD   single  1.398  0.020  1.398
 P42  CBC  CBB   single  1.521  0.020  1.521
 P42  CBC  HBC   single  0.970  0.020  1.090
 P42  OBJ  CBC   single  1.398  0.020  1.398
 P42  OBJ  HOBJ  single  0.850  0.020  0.980
 P42  CBB  HBB   single  0.970  0.020  1.090
 P42  CBB  HBBA  single  0.970  0.020  1.090
 P42  CBA  CBB   single  1.523  0.020  1.523
 P42  CBA  CAZ   single  1.524  0.020  1.524
 P42  CBA  HBA   single  0.970  0.020  1.090
 P42  CAZ  HAZ   single  0.970  0.020  1.090
 P42  CAY  CAZ   single  1.523  0.020  1.523
 P42  CAY  CAX   single  1.523  0.020  1.523
 P42  CAY  HAY   single  0.970  0.020  1.090
 P42  CAY  HAYA  single  0.970  0.020  1.090
 P42  CAX  HAX   single  0.970  0.020  1.090
 P42  CAX  HAXA  single  0.970  0.020  1.090
 P42  CAW  CAX   single  1.523  0.020  1.523
 P42  CAW  CAV   single  1.523  0.020  1.523
 P42  CAW  HAW   single  0.970  0.020  1.090
 P42  CAW  HAWA  single  0.970  0.020  1.090
 P42  CAV  CAU   single  1.523  0.020  1.523
 P42  CAV  HAV   single  0.970  0.020  1.090
 P42  CAV  HAVA  single  0.970  0.020  1.090
 P42  CAU  CAT   single  1.523  0.020  1.523
 P42  CAU  HAU   single  0.970  0.020  1.090
 P42  CAU  HAUA  single  0.970  0.020  1.090
 P42  CAT  CAS   single  1.523  0.020  1.523
 P42  CAT  HAT   single  0.970  0.020  1.090
 P42  CAT  HATA  single  0.970  0.020  1.090
 P42  CAS  CAR   single  1.523  0.020  1.523
 P42  CAS  HAS   single  0.970  0.020  1.090
 P42  CAR  CBI   single  1.523  0.020  1.523
 P42  CAR  HAR   single  0.970  0.020  1.090
 P42  CBI  CBT   single  1.523  0.020  1.523
 P42  CBI  HBI   single  0.970  0.020  1.090
 P42  CBI  HBIA  single  0.970  0.020  1.090
 P42  CBT  CBW   single  1.524  0.020  1.524
 P42  CBT  HBT   single  0.970  0.020  1.090
 P42  CBT  HBTA  single  0.970  0.020  1.090
 P42  CBW  HBW   single  0.970  0.020  1.090
 P42  CBY  CBW   single  1.522  0.020  1.522
 P42  CBY  HBY   single  0.970  0.020  1.090
 P42  CBY  HBYA  single  0.970  0.020  1.090
 P42  N    C5    single  1.508  0.020  1.508
 P42  CBX  H77   single  0.970  0.020  1.090
 P42  CBV  H78   single  0.970  0.020  1.090
 P42  CAM  H79   single  0.970  0.020  1.090
 P42  CAL  H80   single  0.970  0.020  1.090
 P42  CAH  H81   single  0.970  0.020  1.090
 P42  CAG  H82   single  0.970  0.020  1.090
 P42  CBA  H83   single  0.970  0.020  1.090
 P42  CAZ  H84   single  0.970  0.020  1.090
 P42  CAS  H85   single  0.970  0.020  1.090
 P42  CAR  H86   single  0.970  0.020  1.090
 P42  CBW  H87   single  0.970  0.020  1.090
 P42  CBY  H88   single  0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 P42  H4A   C4   H4    105.66  3.000
 P42  H4A   C4   OBN   113.28  3.000
 P42  H4    C4   OBN   109.79  3.000
 P42  OBN   C4   C5    112.52  3.000
 P42  H4A   C4   C5    110.29  3.000
 P42  H4    C4   C5    104.72  3.000
 P42  N     C5   H5A   106.67  3.000
 P42  N     C5   H5    105.89  3.000
 P42  H5A   C5   H5    107.72  3.000
 P42  N     C5   C4    117.97  3.000
 P42  H5A   C5   C4    110.56  3.000
 P42  H5    C5   C4    107.55  3.000
 P42  N     C6   H6B   109.35  3.000
 P42  H6B   C6   H6A   110.59  3.000
 P42  N     C6   H6A   109.33  3.000
 P42  H6B   C6   H6    109.32  3.000
 P42  H6A   C6   H6    109.51  3.000
 P42  N     C6   H6    108.70  3.000
 P42  N     C7   H7B   109.29  3.000
 P42  H7B   C7   H7A   109.45  3.000
 P42  N     C7   H7A   109.23  3.000
 P42  H7B   C7   H7    109.57  3.000
 P42  H7A   C7   H7    109.82  3.000
 P42  N     C7   H7    109.48  3.000
 P42  N     C8   H8B   109.18  3.000
 P42  H8B   C8   H8A   110.55  3.000
 P42  N     C8   H8A   110.06  3.000
 P42  H8B   C8   H8    109.21  3.000
 P42  H8A   C8   H8    109.63  3.000
 P42  N     C8   H8    108.16  3.000
 P42  H77   CBX  HBXA  107.58  3.000
 P42  H77   CBX  HBX   107.57  3.000
 P42  HBXA  CBX  HBX   107.45  3.000
 P42  H77   CBX  CBV   111.55  3.000
 P42  HBXA  CBX  CBV   111.19  3.000
 P42  HBX   CBX  CBV   111.30  3.000
 P42  H78   CBV  HBV   106.03  3.000
 P42  H78   CBV  CBS   109.23  3.000
 P42  HBV   CBV  CBS   109.27  3.000
 P42  H78   CBV  CBX   109.48  3.000
 P42  HBV   CBV  CBX   109.58  3.000
 P42  CBS   CBV  CBX   113.01  3.000
 P42  HBSA  CBS  HBS   105.99  3.000
 P42  HBSA  CBS  CBH   109.42  3.000
 P42  HBS   CBS  CBH   109.40  3.000
 P42  HBSA  CBS  CBV   109.24  3.000
 P42  HBS   CBS  CBV   109.24  3.000
 P42  CBH   CBS  CBV   113.30  3.000
 P42  HBHA  CBH  HBH   105.99  3.000
 P42  HBHA  CBH  CAQ   109.22  3.000
 P42  HBH   CBH  CAQ   109.30  3.000
 P42  HBHA  CBH  CBS   109.30  3.000
 P42  HBH   CBH  CBS   109.36  3.000
 P42  CAQ   CBH  CBS   113.40  3.000
 P42  HAQA  CAQ  HAQ   106.00  3.000
 P42  HAQA  CAQ  CAP   109.36  3.000
 P42  HAQ   CAQ  CAP   109.37  3.000
 P42  CAP   CAQ  CBH   113.25  3.000
 P42  HAQA  CAQ  CBH   109.30  3.000
 P42  HAQ   CAQ  CBH   109.31  3.000
 P42  HAPA  CAP  HAP   105.99  3.000
 P42  HAPA  CAP  CAO   109.24  3.000
 P42  HAP   CAP  CAO   109.31  3.000
 P42  HAPA  CAP  CAQ   109.29  3.000
 P42  HAP   CAP  CAQ   109.35  3.000
 P42  CAO   CAP  CAQ   113.40  3.000
 P42  HAOA  CAO  HAO   106.01  3.000
 P42  HAOA  CAO  CAN   109.35  3.000
 P42  HAO   CAO  CAN   109.35  3.000
 P42  CAN   CAO  CAP   113.27  3.000
 P42  HAOA  CAO  CAP   109.29  3.000
 P42  HAO   CAO  CAP   109.31  3.000
 P42  HANA  CAN  HAN   106.00  3.000
 P42  HANA  CAN  CAM   109.24  3.000
 P42  HAN   CAN  CAM   109.32  3.000
 P42  HANA  CAN  CAO   109.31  3.000
 P42  HAN   CAN  CAO   109.35  3.000
 P42  CAM   CAN  CAO   113.36  3.000
 P42  H79   CAM  HAM   106.01  3.000
 P42  H79   CAM  CAL   109.33  3.000
 P42  HAM   CAM  CAL   109.35  3.000
 P42  H79   CAM  CAN   109.29  3.000
 P42  HAM   CAM  CAN   109.30  3.000
 P42  CAL   CAM  CAN   113.30  3.000
 P42  H80   CAL  HAL   106.01  3.000
 P42  H80   CAL  CAK   109.25  3.000
 P42  HAL   CAL  CAK   109.33  3.000
 P42  H80   CAL  CAM   109.32  3.000
 P42  HAL   CAL  CAM   109.35  3.000
 P42  CAK   CAL  CAM   113.31  3.000
 P42  HAKA  CAK  HAK   105.99  3.000
 P42  HAKA  CAK  CAJ   109.32  3.000
 P42  HAK   CAK  CAJ   109.34  3.000
 P42  CAJ   CAK  CAL   113.32  3.000
 P42  HAKA  CAK  CAL   109.29  3.000
 P42  HAK   CAK  CAL   109.30  3.000
 P42  HAJA  CAJ  HAJ   106.05  3.000
 P42  HAJA  CAJ  CAI   109.24  3.000
 P42  HAJ   CAJ  CAI   109.32  3.000
 P42  HAJA  CAJ  CAK   109.36  3.000
 P42  HAJ   CAJ  CAK   109.39  3.000
 P42  CAI   CAJ  CAK   113.22  3.000
 P42  HAIA  CAI  HAI   106.01  3.000
 P42  HAIA  CAI  CAH   109.26  3.000
 P42  HAI   CAI  CAH   109.32  3.000
 P42  CAH   CAI  CAJ   113.50  3.000
 P42  HAIA  CAI  CAJ   109.28  3.000
 P42  HAI   CAI  CAJ   109.20  3.000
 P42  H81   CAH  HAH   106.19  3.000
 P42  H81   CAH  CAG   109.25  3.000
 P42  HAH   CAH  CAG   109.43  3.000
 P42  H81   CAH  CAI   109.50  3.000
 P42  CAG   CAH  CAI   112.77  3.000
 P42  HAH   CAH  CAI   109.49  3.000
 P42  H82   CAG  HAG   106.29  3.000
 P42  H82   CAG  CAF   109.53  3.000
 P42  HAG   CAG  CAF   108.77  3.000
 P42  H82   CAG  CAH   109.24  3.000
 P42  HAG   CAG  CAH   108.68  3.000
 P42  CAF   CAG  CAH   114.05  3.000
 P42  HAEA  CAE  HAE   106.48  3.000
 P42  HAEA  CAE  CAD   109.38  3.000
 P42  HAE   CAE  CAD   107.10  3.000
 P42  CAD   CAE  CAF   113.81  3.000
 P42  HAEA  CAE  CAF   109.91  3.000
 P42  HAE   CAE  CAF   109.87  3.000
 P42  HAD   CAD  OAC   109.94  3.000
 P42  OAC   CAD  OAA   112.36  3.000
 P42  HAD   CAD  OAA   104.70  3.000
 P42  OAC   CAD  CAE   106.92  3.000
 P42  HAD   CAD  CAE   109.56  3.000
 P42  OAA   CAD  CAE   113.36  3.000
 P42  HOAA  OAA  CAD   108.84  3.000
 P42  HABA  CAB  HAB   107.00  3.000
 P42  HABA  CAB  CBE   107.85  3.000
 P42  HAB   CAB  CBE   109.18  3.000
 P42  CBE   CAB  OAC   110.10  3.000
 P42  HABA  CAB  OAC   110.77  3.000
 P42  HAB   CAB  OAC   111.81  3.000
 P42  HBE   CBE  OBD   110.21  3.000
 P42  HBE   CBE  CBK   106.71  3.000
 P42  OBD   CBE  CBK   113.02  3.000
 P42  CBK   CBE  CAB   113.11  3.000
 P42  HBE   CBE  CAB   105.53  3.000
 P42  OBD   CBE  CAB   108.00  3.000
 P42  HBKA  CBK  HBK   107.06  3.000
 P42  HBKA  CBK  OBL   111.73  3.000
 P42  HBK   CBK  OBL   110.16  3.000
 P42  OBL   CBK  CBE   110.07  3.000
 P42  HBKA  CBK  CBE   108.11  3.000
 P42  HBK   CBK  CBE   109.63  3.000
 P42  PBM   OBL  CBK   120.54  3.000
 P42  OBN   PBM  OBU   108.83  3.000
 P42  OBN   PBM  OBF   108.08  3.000
 P42  OBU   PBM  OBF   120.77  3.000
 P42  OBN   PBM  OBL    97.74  3.000
 P42  OBU   PBM  OBL   111.87  3.000
 P42  OBF   PBM  OBL   107.06  3.000
 P42  PBM   OBN  C4    117.86  3.000
 P42  CBC   OBD  CBE   117.07  3.000
 P42  HBC   CBC  CBB   109.82  3.000
 P42  HBC   CBC  OBJ   104.52  3.000
 P42  CBB   CBC  OBJ   112.89  3.000
 P42  OBJ   CBC  OBD   112.73  3.000
 P42  HBC   CBC  OBD   110.01  3.000
 P42  CBB   CBC  OBD   106.87  3.000
 P42  HOBJ  OBJ  CBC   108.73  3.000
 P42  HBBA  CBB  HBB   106.45  3.000
 P42  HBBA  CBB  CBA   109.29  3.000
 P42  HBB   CBB  CBA   109.87  3.000
 P42  CBA   CBB  CBC   113.48  3.000
 P42  HBBA  CBB  CBC   108.19  3.000
 P42  HBB   CBB  CBC   109.32  3.000
 P42  H83   CBA  HBA   106.23  3.000
 P42  H83   CBA  CAZ   109.38  3.000
 P42  HBA   CBA  CAZ   109.22  3.000
 P42  H83   CBA  CBB   110.09  3.000
 P42  HBA   CBA  CBB   109.61  3.000
 P42  CAZ   CBA  CBB   112.14  3.000
 P42  H84   CAZ  HAZ   105.91  3.000
 P42  H84   CAZ  CAY   109.29  3.000
 P42  HAZ   CAZ  CAY   109.33  3.000
 P42  H84   CAZ  CBA   109.23  3.000
 P42  CAY   CAZ  CBA   113.41  3.000
 P42  HAZ   CAZ  CBA   109.39  3.000
 P42  HAYA  CAY  HAY   106.00  3.000
 P42  HAYA  CAY  CAX   109.41  3.000
 P42  HAY   CAY  CAX   109.38  3.000
 P42  HAYA  CAY  CAZ   109.45  3.000
 P42  HAY   CAY  CAZ   109.37  3.000
 P42  CAX   CAY  CAZ   112.99  3.000
 P42  HAXA  CAX  HAX   105.90  3.000
 P42  HAXA  CAX  CAW   109.25  3.000
 P42  HAX   CAX  CAW   109.34  3.000
 P42  CAW   CAX  CAY   113.52  3.000
 P42  HAXA  CAX  CAY   109.18  3.000
 P42  HAX   CAX  CAY   109.36  3.000
 P42  HAWA  CAW  HAW   105.96  3.000
 P42  HAWA  CAW  CAV   109.37  3.000
 P42  HAW   CAW  CAV   109.36  3.000
 P42  HAWA  CAW  CAX   109.43  3.000
 P42  HAW   CAW  CAX   109.35  3.000
 P42  CAV   CAW  CAX   113.11  3.000
 P42  HAVA  CAV  HAV   105.90  3.000
 P42  HAVA  CAV  CAU   109.25  3.000
 P42  HAV   CAV  CAU   109.37  3.000
 P42  HAVA  CAV  CAW   109.21  3.000
 P42  HAV   CAV  CAW   109.36  3.000
 P42  CAU   CAV  CAW   113.47  3.000
 P42  HAUA  CAU  HAU   105.94  3.000
 P42  HAUA  CAU  CAT   109.37  3.000
 P42  HAU   CAU  CAT   109.34  3.000
 P42  HAUA  CAU  CAV   109.41  3.000
 P42  HAU   CAU  CAV   109.34  3.000
 P42  CAT   CAU  CAV   113.18  3.000
 P42  HATA  CAT  HAT   105.90  3.000
 P42  HATA  CAT  CAS   109.26  3.000
 P42  HAT   CAT  CAS   109.37  3.000
 P42  HATA  CAT  CAU   109.23  3.000
 P42  HAT   CAT  CAU   109.37  3.000
 P42  CAS   CAT  CAU   113.43  3.000
 P42  H85   CAS  HAS   105.93  3.000
 P42  H85   CAS  CAR   109.36  3.000
 P42  HAS   CAS  CAR   109.34  3.000
 P42  H85   CAS  CAT   109.40  3.000
 P42  HAS   CAS  CAT   109.33  3.000
 P42  CAR   CAS  CAT   113.22  3.000
 P42  H86   CAR  HAR   105.90  3.000
 P42  H86   CAR  CBI   109.27  3.000
 P42  HAR   CAR  CBI   109.38  3.000
 P42  H86   CAR  CAS   109.26  3.000
 P42  HAR   CAR  CAS   109.38  3.000
 P42  CBI   CAR  CAS   113.39  3.000
 P42  HBIA  CBI  HBI   105.93  3.000
 P42  HBIA  CBI  CBT   109.35  3.000
 P42  HBI   CBI  CBT   109.34  3.000
 P42  HBIA  CBI  CAR   109.37  3.000
 P42  HBI   CBI  CAR   109.33  3.000
 P42  CBT   CBI  CAR   113.26  3.000
 P42  HBTA  CBT  HBT   105.90  3.000
 P42  HBTA  CBT  CBW   109.23  3.000
 P42  HBT   CBT  CBW   109.33  3.000
 P42  HBTA  CBT  CBI   109.32  3.000
 P42  HBT   CBT  CBI   109.40  3.000
 P42  CBW   CBT  CBI   113.38  3.000
 P42  H87   CBW  HBW   105.99  3.000
 P42  H87   CBW  CBY   109.56  3.000
 P42  HBW   CBW  CBY   109.64  3.000
 P42  H87   CBW  CBT   109.28  3.000
 P42  CBY   CBW  CBT   112.90  3.000
 P42  HBW   CBW  CBT   109.23  3.000
 P42  H88   CBY  HBYA  107.43  3.000
 P42  H88   CBY  HBY   107.61  3.000
 P42  HBYA  CBY  HBY   107.62  3.000
 P42  H88   CBY  CBW   111.18  3.000
 P42  HBYA  CBY  CBW   111.15  3.000
 P42  HBY   CBY  CBW   111.65  3.000
 P42  C8    N    C7    108.41  3.000
 P42  C8    N    C6    109.10  3.000
 P42  C7    N    C6    108.99  3.000
 P42  C8    N    C5    112.35  3.000
 P42  C7    N    C5    106.94  3.000
 P42  C6    N    C5    110.96  3.000
 P42  CAB   OAC  CAD   115.59  3.000
 P42  HAFA  CAF  HAF   106.38  3.000
 P42  HAFA  CAF  CAE   109.68  3.000
 P42  HAF   CAF  CAE   110.28  3.000
 P42  HAFA  CAF  CAG   109.09  3.000
 P42  HAF   CAF  CAG   109.40  3.000
 P42  CAE   CAF  CAG   111.85  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 P42  Var_01  C6   N    C5   C4     51.16  30.0  3
 P42  Var_02  OBL  PBM  OBN  C4   -176.14  30.0  3
 P42  Var_03  CBH  CBS  CBV  CBX   179.65  30.0  3
 P42  Var_04  CAQ  CBH  CBS  CBV   179.30  30.0  3
 P42  Var_05  CAP  CAQ  CBH  CBS  -180.00  30.0  3
 P42  Var_06  CAO  CAP  CAQ  CBH   179.74  30.0  1
 P42  Var_07  CAN  CAO  CAP  CAQ  -179.95  30.0  3
 P42  Var_08  CAM  CAN  CAO  CAP   179.85  30.0  1
 P42  Var_09  CAL  CAM  CAN  CAO  -179.97  30.0  3
 P42  Var_10  CAK  CAL  CAM  CAN   179.72  30.0  3
 P42  Var_11  CAJ  CAK  CAL  CAM   179.94  30.0  3
 P42  Var_12  CAI  CAJ  CAK  CAL   179.92  30.0  1
 P42  Var_13  CAH  CAI  CAJ  CAK   179.81  30.0  3
 P42  Var_14  CAG  CAH  CAI  CAJ   178.82  30.0  2
 P42  Var_15  CAF  CAG  CAH  CAI  -179.60  30.0  1
 P42  Var_16  CAE  CAF  CAG  CAH  -179.19  30.0  3
 P42  Var_17  CAD  CAE  CAF  CAG  -171.91  30.0  3
 P42  Var_18  CBE  CAB  OAC  CAD   163.07  30.0  2
 P42  Var_19  N    C5   C4   OBN    72.66  30.0  2
 P42  Var_20  CAZ  CBA  CBB  CBC  -175.33  30.0  2
 P42  Var_21  CAY  CAZ  CBA  CBB   179.64  30.0  3
 P42  Var_22  CAX  CAY  CAZ  CBA  -179.28  30.0  2
 P42  Var_23  CAW  CAX  CAY  CAZ   179.48  30.0  3
 P42  Var_24  CAV  CAW  CAX  CAY  -179.42  30.0  1
 P42  Var_25  CAU  CAV  CAW  CAX   179.38  30.0  3
 P42  Var_26  CAT  CAU  CAV  CAW  -179.64  30.0  3
 P42  Var_27  CAS  CAT  CAU  CAV   179.38  30.0  3
 P42  Var_28  CAR  CAS  CAT  CAU  -179.62  30.0  3
 P42  Var_29  CBI  CAR  CAS  CAT   179.44  30.0  3
 P42  Var_30  CBT  CBI  CAR  CAS  -179.69  30.0  3
 P42  Var_31  CBW  CBT  CBI  CAR   179.54  30.0  3
 P42  Var_32  CBY  CBW  CBT  CBI  -179.86  30.0  3
 P42  Var_33  H6   C6   N    C5    169.86  30.0  3
 P42  Var_34  H7   C7   N    C5    -62.26  30.0  3
 P42  Var_35  H8   C8   N    C5   -174.00  30.0  3
 P42  Var_36  HBX  CBX  CBV  CBS   -60.96  30.0  3
 P42  Var_37  HBK  CBK  OBL  PBM    64.09  30.0  3
 P42  Var_38  H4   C4   OBN  PBM   110.91  30.0  3
 P42  Var_39  HBY  CBY  CBW  CBT  -179.48  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 P42  chir_01  CAD  CAE  OAA  OAC  positiv
 P42  chir_02  CBE  OBD  CBK  CAB  positiv
 P42  chir_03  CBC  OBJ  OBD  CBB  positiv

