# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 12:13:03 2020
#   Inital geometry file: a 252 line input string
#   Ligand name: (18R,21S)-24-amino-21-hydroxy-21-oxido-15-oxo-16,20,22-trioxa-21lambda~5~-phosphatetracosan-18-yl (9E,12E)-hexadeca-9,12-dienoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC\C=C\C\C=C\CCC
#
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
 GP7  GP7  '(18R,21S)-24-amino-21-hydroxy-21-oxido-15-oxo-16,20,22-trioxa-21lambda~5~-phosphatetracosan-18-yl (9E,12E)-hexadeca-9,12-dienoate'  ligand  113  46  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GP7
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
 GP7  P     P  P      0   1.359    1.6505  -5.4166   0.3616
 GP7  C1    C  CH2    0  -0.188   -0.6772  -5.1664   1.5552
 GP7  C2    C  CH1    0  -0.037   -1.0739  -3.9690   2.4003
 GP7  O2    O  O2     0  -0.467   -1.7559  -2.9884   1.6106
 GP7  C3    C  CH2    0  -0.188    0.0639  -3.2677   3.1070
 GP7  O3    O  O2     0  -0.449    0.8699  -2.5772   2.1616
 GP7  C11   C  C      0   0.633    2.0927  -2.2309   2.5386
 GP7  O11   O  O      0  -0.469    2.4957  -2.3492   3.6705
 GP7  C12   C  CH2    0  -0.601    2.8992  -1.6767   1.3982
 GP7  C13   C  CH2    0  -0.412    4.0345  -0.7693   1.8439
 GP7  C14   C  CH2    0  -0.419    4.9005  -0.3004   0.6808
 GP7  C15   C  CH2    0  -0.410    6.0167   0.6294   1.1367
 GP7  C16   C  CH2    0  -0.412    6.9856   1.0292   0.0304
 GP7  C17   C  CH2    0  -0.411    8.0696   1.9790   0.5239
 GP7  C18   C  CH2    0  -0.413    9.1428   2.2928  -0.5115
 GP7  C19   C  CH2    0  -0.411   10.2260   3.2159   0.0319
 GP7  O1P   O  O      0  -0.780    2.4039  -5.1222   1.6240
 GP7  C20   C  CH2    0  -0.413   11.3735   3.4642  -0.9392
 GP7  C21   C  CH2    0  -0.411   12.4773   4.3252  -0.3372
 GP7  C22   C  CH2    0  -0.412   13.6631   4.5417  -1.2688
 GP7  C23   C  CH2    0  -0.406   14.7785   5.3602  -0.6300
 GP7  C24   C  CH2    0  -0.420   15.9838   5.5609  -1.5402
 GP7  C25   C  CH3    0  -0.662   17.0941   6.3642  -0.8765
 GP7  O2P   O  OP    -1  -0.799    1.6093  -6.8261  -0.1503
 GP7  C31   C  C      0   0.610   -3.0703  -3.0932   1.4276
 GP7  O31   O  O      0  -0.450   -3.7477  -3.9582   1.9230
 GP7  C32   C  CH2    0  -0.586   -3.5778  -2.0103   0.5157
 GP7  C33   C  CH2    0  -0.419   -5.0930  -1.8923   0.4795
 GP7  C34   C  CH2    0  -0.416   -5.5475  -0.8115  -0.4933
 GP7  C35   C  CH2    0  -0.413   -7.0607  -0.6435  -0.5366
 GP7  C36   C  CH2    0  -0.414   -7.5100   0.4254  -1.5247
 GP7  C37   C  CH2    0  -0.415   -9.0212   0.6115  -1.5672
 GP7  C38   C  CH2    0  -0.481   -9.4552   1.6781  -2.5734
 GP7  C39   C  C1     0  -0.205  -10.9412   1.8284  -2.6487
 GP7  O3P   O  O2     0  -0.610    0.1251  -4.8102   0.4542
 GP7  C40   C  C1     0  -0.209  -11.6107   2.9448  -2.3771
 GP7  C41   C  CH2    0  -0.554  -13.1041   3.0897  -2.4245
 GP7  C42   C  C1     0  -0.211  -13.6557   3.4450  -1.0741
 GP7  C43   C  C1     0  -0.206  -14.2391   4.6015  -0.7733
 GP7  C44   C  CH2    0  -0.474  -14.7414   4.9951   0.5792
 GP7  C45   C  CH2    0  -0.420  -13.9957   6.2069   1.1417
 GP7  C46   C  CH3    0  -0.664  -14.5369   6.6571   2.4910
 GP7  O4P   O  O2     0  -0.619    2.0984  -4.4016  -0.8435
 GP7  C351  C  CH2    0  -0.142    3.0807  -4.8345  -1.7726
 GP7  C361  C  CH2    0  -0.319    3.3814  -3.7029  -2.7282
 GP7  N1    N  NH2    0  -0.797    4.0151  -2.5832  -2.0512
 GP7  H1    H  HCH2   0   0.224   -0.1895  -5.8836   2.2252
 GP7  H1A   H  HCH2   0   0.239   -1.5829  -5.6563   1.1854
 GP7  H2    H  HCH1   0   0.263   -1.7307  -4.3473   3.1901
 GP7  H3    H  HCH2   0   0.248   -0.3381  -2.5596   3.8368
 GP7  H3A   H  HCH2   0   0.243    0.6462  -4.0149   3.6487
 GP7  H12   H  HCH2   0   0.279    3.2940  -2.5430   0.8584
 GP7  H12A  H  HCH2   0   0.251    2.2374  -1.1615   0.6974
 GP7  H13   H  HCH2   0   0.220    3.6273   0.1008   2.3684
 GP7  H13A  H  HCH2   0   0.221    4.6646  -1.2952   2.5653
 GP7  H14   H  HCH2   0   0.213    5.3263  -1.1704   0.1698
 GP7  H14A  H  HCH2   0   0.208    4.2779   0.2091  -0.0628
 GP7  H15   H  HCH2   0   0.208    5.5782   1.5305   1.5795
 GP7  H15A  H  HCH2   0   0.206    6.5821   0.1445   1.9406
 GP7  H16   H  HCH2   0   0.206    7.4512   0.1282  -0.3844
 GP7  H16A  H  HCH2   0   0.207    6.4351   1.4940  -0.7947
 GP7  H17   H  HCH2   0   0.207    7.6067   2.9120   0.8643
 GP7  H17A  H  HCH2   0   0.204    8.5498   1.5439   1.4080
 GP7  H18   H  HCH2   0   0.205    9.6013   1.3565  -0.8495
 GP7  H18A  H  HCH2   0   0.207    8.6837   2.7427  -1.3988
 GP7  H19   H  HCH2   0   0.207    9.7782   4.1733   0.3209
 GP7  H19A  H  HCH2   0   0.204   10.6300   2.7838   0.9549
 GP7  H20   H  HCH2   0   0.205   11.7961   2.5024  -1.2512
 GP7  H20A  H  HCH2   0   0.207   10.9939   3.9384  -1.8512
 GP7  H21   H  HCH2   0   0.207   12.0630   5.2962  -0.0432
 GP7  H21A  H  HCH2   0   0.205   12.8288   3.8557   0.5887
 GP7  H22   H  HCH2   0   0.205   14.0611   3.5690  -1.5795
 GP7  H22A  H  HCH2   0   0.207   13.3265   5.0379  -2.1859
 GP7  H23   H  HCH2   0   0.206   14.3854   6.3377  -0.3279
 GP7  H23A  H  HCH2   0   0.205   15.1013   4.8670   0.2940
 GP7  H24   H  HCH2   0   0.210   16.3708   4.5842  -1.8471
 GP7  H24A  H  HCH2   0   0.210   15.6657   6.0628  -2.4594
 GP7  H25   H  HCH3   0   0.225   17.9555   6.4831  -1.5347
 GP7  H25A  H  HCH3   0   0.216   16.7473   7.3621  -0.6014
 GP7  H25B  H  HCH3   0   0.215   17.4389   5.8740   0.0358
 GP7  H32   H  HCH2   0   0.269   -3.1229  -1.0594   0.8059
 GP7  H32A  H  HCH2   0   0.277   -3.1918  -2.2245  -0.4875
 GP7  H33   H  HCH2   0   0.225   -5.5354  -2.8494   0.1919
 GP7  H33A  H  HCH2   0   0.225   -5.4698  -1.6634   1.4804
 GP7  H34   H  HCH2   0   0.212   -5.0855   0.1436  -0.2205
 GP7  H34A  H  HCH2   0   0.213   -5.1800  -1.0502  -1.4974
 GP7  H35   H  HCH2   0   0.209   -7.5258  -1.6001  -0.7992
 GP7  H35A  H  HCH2   0   0.210   -7.4271  -0.3916   0.4645
 GP7  H36   H  HCH2   0   0.210   -7.0352   1.3789  -1.2678
 GP7  H36A  H  HCH2   0   0.210   -7.1493   0.1673  -2.5265
 GP7  H37   H  HCH2   0   0.213   -9.4989  -0.3414  -1.8195
 GP7  H37A  H  HCH2   0   0.216   -9.3871   0.8833  -0.5721
 GP7  H38   H  HCH2   0   0.226   -8.9973   2.6373  -2.3134
 GP7  H38A  H  HCH2   0   0.226   -9.0659   1.4033  -3.5604
 GP7  H39   H  H      0   0.228  -11.4988   0.9393  -2.9389
 GP7  H40   H  H      0   0.231  -11.0595   3.8342  -2.0785
 GP7  H41   H  HCH2   0   0.242  -13.3782   3.8682  -3.1435
 GP7  H41A  H  HCH2   0   0.243  -13.5496   2.1554  -2.7801
 GP7  H42   H  H      0   0.232  -13.5295   2.6934  -0.2975
 GP7  H43   H  H      0   0.228  -14.3492   5.3511  -1.5558
 GP7  H44   H  HCH2   0   0.224  -15.8077   5.2397   0.5155
 GP7  H44A  H  HCH2   0   0.226  -14.6565   4.1544   1.2742
 GP7  H45   H  HCH2   0   0.218  -12.9341   5.9612   1.2319
 GP7  H45A  H  HCH2   0   0.217  -14.0570   7.0324   0.4263
 GP7  H46   H  HCH3   0   0.228  -13.9827   7.5141   2.8749
 GP7  H46A  H  HCH3   0   0.218  -15.5869   6.9469   2.4201
 GP7  H46B  H  HCH3   0   0.218  -14.4650   5.8586   3.2316
 GP7  H63   H  HCH2   0   0.198    4.0058  -5.1277  -1.2625
 GP7  H64   H  HCH2   0   0.209    2.7232  -5.7009  -2.3367
 GP7  H65   H  HCH2   0   0.224    4.0743  -4.0912  -3.4786
 GP7  H66   H  HCH2   0   0.198    2.4602  -3.4364  -3.2667
 GP7  H67   H  HNH2   0   0.347    4.2688  -1.8771  -2.7298
 GP7  H68   H  HNH2   0   0.347    3.3495  -2.1392  -1.4327

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
 GP7  P     O1P   deloc   1.499  0.020  1.499
 GP7  P     O2P   deloc   1.500  0.020  1.500
 GP7  P     O3P   single  1.644  0.020  1.644
 GP7  P     O4P   single  1.638  0.020  1.638
 GP7  C1    C2    single  1.518  0.020  1.518
 GP7  C1    O3P   single  1.408  0.020  1.408
 GP7  C2    O2    single  1.432  0.020  1.432
 GP7  C2    C3    single  1.512  0.020  1.512
 GP7  O2    C31   single  1.331  0.020  1.331
 GP7  C3    O3    single  1.421  0.020  1.421
 GP7  O3    C11   single  1.326  0.020  1.326
 GP7  C11   O11   double  1.207  0.020  1.207
 GP7  C11   C12   single  1.503  0.020  1.503
 GP7  C12   C13   single  1.520  0.020  1.520
 GP7  C13   C14   single  1.524  0.020  1.524
 GP7  C14   C15   single  1.523  0.020  1.523
 GP7  C15   C16   single  1.524  0.020  1.524
 GP7  C16   C17   single  1.523  0.020  1.523
 GP7  C17   C18   single  1.524  0.020  1.524
 GP7  C18   C19   single  1.523  0.020  1.523
 GP7  C19   C20   single  1.524  0.020  1.524
 GP7  C20   C21   single  1.524  0.020  1.524
 GP7  C21   C22   single  1.523  0.020  1.523
 GP7  C22   C23   single  1.524  0.020  1.524
 GP7  C23   C24   single  1.524  0.020  1.524
 GP7  C24   C25   single  1.523  0.020  1.523
 GP7  C31   O31   double  1.205  0.020  1.205
 GP7  C31   C32   single  1.504  0.020  1.504
 GP7  C32   C33   single  1.520  0.020  1.520
 GP7  C33   C34   single  1.523  0.020  1.523
 GP7  C34   C35   single  1.523  0.020  1.523
 GP7  C35   C36   single  1.523  0.020  1.523
 GP7  C36   C37   single  1.523  0.020  1.523
 GP7  C37   C38   single  1.529  0.020  1.529
 GP7  C38   C39   single  1.496  0.020  1.496
 GP7  C39   C40   double  1.330  0.020  1.330
 GP7  C40   C41   single  1.501  0.020  1.501
 GP7  C41   C42   single  1.501  0.020  1.501
 GP7  C42   C43   double  1.330  0.020  1.330
 GP7  C43   C44   single  1.495  0.020  1.495
 GP7  C44   C45   single  1.530  0.020  1.530
 GP7  C45   C46   single  1.522  0.020  1.522
 GP7  O4P   C351  single  1.420  0.020  1.420
 GP7  C351  C361  single  1.511  0.020  1.511
 GP7  C361  N1    single  1.454  0.020  1.454
 GP7  C1    H1    single  0.970  0.020  1.090
 GP7  C1    H1A   single  0.970  0.020  1.090
 GP7  C2    H2    single  0.970  0.020  1.090
 GP7  C3    H3    single  0.970  0.020  1.090
 GP7  C3    H3A   single  0.970  0.020  1.090
 GP7  C12   H12   single  0.970  0.020  1.090
 GP7  C12   H12A  single  0.970  0.020  1.090
 GP7  C13   H13   single  0.970  0.020  1.090
 GP7  C13   H13A  single  0.970  0.020  1.090
 GP7  C14   H14   single  0.970  0.020  1.090
 GP7  C14   H14A  single  0.970  0.020  1.090
 GP7  C15   H15   single  0.970  0.020  1.090
 GP7  C15   H15A  single  0.970  0.020  1.090
 GP7  C16   H16   single  0.970  0.020  1.090
 GP7  C16   H16A  single  0.970  0.020  1.090
 GP7  C17   H17   single  0.970  0.020  1.090
 GP7  C17   H17A  single  0.970  0.020  1.090
 GP7  C18   H18   single  0.970  0.020  1.090
 GP7  C18   H18A  single  0.970  0.020  1.090
 GP7  C19   H19   single  0.970  0.020  1.090
 GP7  C19   H19A  single  0.970  0.020  1.090
 GP7  C20   H20   single  0.970  0.020  1.090
 GP7  C20   H20A  single  0.970  0.020  1.090
 GP7  C21   H21   single  0.970  0.020  1.090
 GP7  C21   H21A  single  0.970  0.020  1.090
 GP7  C22   H22   single  0.970  0.020  1.090
 GP7  C22   H22A  single  0.970  0.020  1.090
 GP7  C23   H23   single  0.970  0.020  1.090
 GP7  C23   H23A  single  0.970  0.020  1.090
 GP7  C24   H24   single  0.970  0.020  1.090
 GP7  C24   H24A  single  0.970  0.020  1.090
 GP7  C25   H25   single  0.970  0.020  1.090
 GP7  C25   H25A  single  0.970  0.020  1.090
 GP7  C25   H25B  single  0.970  0.020  1.090
 GP7  C32   H32   single  0.970  0.020  1.090
 GP7  C32   H32A  single  0.970  0.020  1.090
 GP7  C33   H33   single  0.970  0.020  1.090
 GP7  C33   H33A  single  0.970  0.020  1.090
 GP7  C34   H34   single  0.970  0.020  1.090
 GP7  C34   H34A  single  0.970  0.020  1.090
 GP7  C35   H35   single  0.970  0.020  1.090
 GP7  C35   H35A  single  0.970  0.020  1.090
 GP7  C36   H36   single  0.970  0.020  1.090
 GP7  C36   H36A  single  0.970  0.020  1.090
 GP7  C37   H37   single  0.970  0.020  1.090
 GP7  C37   H37A  single  0.970  0.020  1.090
 GP7  C38   H38   single  0.970  0.020  1.090
 GP7  C38   H38A  single  0.970  0.020  1.090
 GP7  C39   H39   single  0.930  0.020  1.080
 GP7  C40   H40   single  0.930  0.020  1.080
 GP7  C41   H41   single  0.970  0.020  1.090
 GP7  C41   H41A  single  0.970  0.020  1.090
 GP7  C42   H42   single  0.930  0.020  1.080
 GP7  C43   H43   single  0.930  0.020  1.080
 GP7  C44   H44   single  0.970  0.020  1.090
 GP7  C44   H44A  single  0.970  0.020  1.090
 GP7  C45   H45   single  0.970  0.020  1.090
 GP7  C45   H45A  single  0.970  0.020  1.090
 GP7  C46   H46   single  0.970  0.020  1.090
 GP7  C46   H46A  single  0.970  0.020  1.090
 GP7  C46   H46B  single  0.970  0.020  1.090
 GP7  C351  H63   single  0.970  0.020  1.090
 GP7  C351  H64   single  0.970  0.020  1.090
 GP7  C361  H65   single  0.970  0.020  1.090
 GP7  C361  H66   single  0.970  0.020  1.090
 GP7  N1    H67   single  0.890  0.020  1.040
 GP7  N1    H68   single  0.890  0.020  1.040

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
 GP7  O4P   P     O3P    93.82  3.000
 GP7  O4P   P     O2P   109.80  3.000
 GP7  O3P   P     O2P   109.90  3.000
 GP7  O4P   P     O1P   111.12  3.000
 GP7  O3P   P     O1P   110.26  3.000
 GP7  O2P   P     O1P   119.05  3.000
 GP7  H1A   C1    H1    106.38  3.000
 GP7  H1A   C1    O3P   108.70  3.000
 GP7  H1    C1    O3P   112.96  3.000
 GP7  H1A   C1    C2    108.96  3.000
 GP7  H1    C1    C2    106.98  3.000
 GP7  O3P   C1    C2    112.62  3.000
 GP7  H2    C2    C3    105.94  3.000
 GP7  H2    C2    O2    110.42  3.000
 GP7  C3    C2    O2    107.37  3.000
 GP7  H2    C2    C1    106.61  3.000
 GP7  C3    C2    C1    115.42  3.000
 GP7  O2    C2    C1    110.95  3.000
 GP7  C31   O2    C2    119.48  3.000
 GP7  H3A   C3    H3    107.96  3.000
 GP7  H3A   C3    O3    111.12  3.000
 GP7  H3    C3    O3    109.74  3.000
 GP7  H3A   C3    C2    108.42  3.000
 GP7  H3    C3    C2    109.61  3.000
 GP7  O3    C3    C2    109.95  3.000
 GP7  C11   O3    C3    117.45  3.000
 GP7  C12   C11   O11   124.65  3.000
 GP7  C12   C11   O3    112.06  3.000
 GP7  O11   C11   O3    123.29  3.000
 GP7  H12A  C12   H12   105.98  3.000
 GP7  H12A  C12   C13   111.03  3.000
 GP7  H12   C12   C13   110.35  3.000
 GP7  H12A  C12   C11   109.60  3.000
 GP7  H12   C12   C11   106.02  3.000
 GP7  C13   C12   C11   113.48  3.000
 GP7  H13A  C13   H13   106.31  3.000
 GP7  H13A  C13   C14   108.92  3.000
 GP7  H13   C13   C14   109.42  3.000
 GP7  H13A  C13   C12   109.69  3.000
 GP7  H13   C13   C12   109.71  3.000
 GP7  C14   C13   C12   112.59  3.000
 GP7  H14A  C14   H14   105.89  3.000
 GP7  H14A  C14   C15   109.63  3.000
 GP7  H14   C14   C15   109.86  3.000
 GP7  H14A  C14   C13   109.76  3.000
 GP7  H14   C14   C13   109.42  3.000
 GP7  C15   C14   C13   112.08  3.000
 GP7  H15A  C15   H15   105.89  3.000
 GP7  H15A  C15   C16   108.70  3.000
 GP7  H15   C15   C16   109.40  3.000
 GP7  H15A  C15   C14   109.13  3.000
 GP7  H15   C15   C14   109.25  3.000
 GP7  C16   C15   C14   114.14  3.000
 GP7  H16A  C16   H16   106.10  3.000
 GP7  H16A  C16   C17   109.70  3.000
 GP7  H16   C16   C17   109.45  3.000
 GP7  H16A  C16   C15   109.79  3.000
 GP7  H16   C16   C15   109.22  3.000
 GP7  C17   C16   C15   112.38  3.000
 GP7  H17A  C17   H17   105.82  3.000
 GP7  H17A  C17   C18   108.73  3.000
 GP7  H17   C17   C18   109.46  3.000
 GP7  H17A  C17   C16   109.00  3.000
 GP7  H17   C17   C16   109.33  3.000
 GP7  C18   C17   C16   114.16  3.000
 GP7  H18A  C18   H18   106.04  3.000
 GP7  H18A  C18   C19   109.75  3.000
 GP7  H18   C18   C19   109.28  3.000
 GP7  H18A  C18   C17   109.86  3.000
 GP7  H18   C18   C17   109.17  3.000
 GP7  C19   C18   C17   112.53  3.000
 GP7  H19A  C19   H19   105.84  3.000
 GP7  H19A  C19   C20   108.86  3.000
 GP7  H19   C19   C20   109.48  3.000
 GP7  H19A  C19   C18   108.88  3.000
 GP7  H19   C19   C18   109.45  3.000
 GP7  C20   C19   C18   114.01  3.000
 GP7  H20A  C20   H20   106.05  3.000
 GP7  H20A  C20   C21   109.59  3.000
 GP7  H20   C20   C21   109.21  3.000
 GP7  H20A  C20   C19   109.88  3.000
 GP7  H20   C20   C19   109.20  3.000
 GP7  C21   C20   C19   112.70  3.000
 GP7  H21A  C21   H21   105.92  3.000
 GP7  H21A  C21   C22   109.14  3.000
 GP7  H21   C21   C22   109.42  3.000
 GP7  H21A  C21   C20   108.90  3.000
 GP7  H21   C21   C20   109.43  3.000
 GP7  C22   C21   C20   113.74  3.000
 GP7  H22A  C22   H22   106.03  3.000
 GP7  H22A  C22   C23   109.42  3.000
 GP7  H22   C22   C23   109.26  3.000
 GP7  H22A  C22   C21   109.70  3.000
 GP7  H22   C22   C21   109.26  3.000
 GP7  C23   C22   C21   112.94  3.000
 GP7  H23A  C23   H23   105.94  3.000
 GP7  H23A  C23   C24   109.26  3.000
 GP7  H23   C23   C24   109.32  3.000
 GP7  H23A  C23   C22   109.10  3.000
 GP7  H23   C23   C22   109.40  3.000
 GP7  C24   C23   C22   113.54  3.000
 GP7  H24A  C24   H24   106.05  3.000
 GP7  H24A  C24   C25   109.64  3.000
 GP7  H24   C24   C25   109.58  3.000
 GP7  H24A  C24   C23   109.40  3.000
 GP7  H24   C24   C23   109.25  3.000
 GP7  C25   C24   C23   112.70  3.000
 GP7  H25B  C25   H25A  107.48  3.000
 GP7  H25B  C25   H25   107.69  3.000
 GP7  H25A  C25   H25   107.66  3.000
 GP7  H25B  C25   C24   110.96  3.000
 GP7  H25A  C25   C24   111.13  3.000
 GP7  H25   C25   C24   111.74  3.000
 GP7  C32   C31   O31   125.20  3.000
 GP7  C32   C31   O2    111.09  3.000
 GP7  O31   C31   O2    123.71  3.000
 GP7  H32A  C32   H32   105.45  3.000
 GP7  H32A  C32   C33   110.14  3.000
 GP7  H32   C32   C33   110.70  3.000
 GP7  H32A  C32   C31   107.18  3.000
 GP7  H32   C32   C31   108.96  3.000
 GP7  C33   C32   C31   114.00  3.000
 GP7  H33A  C33   H33   106.54  3.000
 GP7  H33A  C33   C34   109.46  3.000
 GP7  H33   C33   C34   109.42  3.000
 GP7  H33A  C33   C32   109.74  3.000
 GP7  H33   C33   C32   109.98  3.000
 GP7  C34   C33   C32   111.57  3.000
 GP7  H34A  C34   H34   106.07  3.000
 GP7  H34A  C34   C35   109.34  3.000
 GP7  H34   C34   C35   109.26  3.000
 GP7  H34A  C34   C33   109.31  3.000
 GP7  H34   C34   C33   109.49  3.000
 GP7  C35   C34   C33   113.13  3.000
 GP7  H35A  C35   H35   106.13  3.000
 GP7  H35A  C35   C36   109.44  3.000
 GP7  H35   C35   C36   109.39  3.000
 GP7  H35A  C35   C34   109.37  3.000
 GP7  H35   C35   C34   109.40  3.000
 GP7  C36   C35   C34   112.88  3.000
 GP7  H36A  C36   H36   106.06  3.000
 GP7  H36A  C36   C37   109.26  3.000
 GP7  H36   C36   C37   109.27  3.000
 GP7  H36A  C36   C35   109.32  3.000
 GP7  H36   C36   C35   109.32  3.000
 GP7  C37   C36   C35   113.35  3.000
 GP7  H37A  C37   H37   106.24  3.000
 GP7  H37A  C37   C38   109.27  3.000
 GP7  H37   C37   C38   109.35  3.000
 GP7  H37A  C37   C36   109.67  3.000
 GP7  H37   C37   C36   109.44  3.000
 GP7  C38   C37   C36   112.65  3.000
 GP7  H38A  C38   H38   106.56  3.000
 GP7  H38A  C38   C39   109.44  3.000
 GP7  H38   C38   C39   109.85  3.000
 GP7  H38A  C38   C37   108.48  3.000
 GP7  H38   C38   C37   109.65  3.000
 GP7  C39   C38   C37   112.66  3.000
 GP7  H39   C39   C40   118.83  3.000
 GP7  H39   C39   C38   116.11  3.000
 GP7  C40   C39   C38   125.06  3.000
 GP7  C1    O3P   P     118.65  3.000
 GP7  H40   C40   C41   115.71  3.000
 GP7  H40   C40   C39   119.15  3.000
 GP7  C41   C40   C39   125.13  3.000
 GP7  H41A  C41   H41   106.96  3.000
 GP7  H41A  C41   C42   110.16  3.000
 GP7  H41   C41   C42   109.30  3.000
 GP7  H41A  C41   C40   109.44  3.000
 GP7  H41   C41   C40   109.79  3.000
 GP7  C42   C41   C40   111.10  3.000
 GP7  H42   C42   C43   119.35  3.000
 GP7  H42   C42   C41   115.84  3.000
 GP7  C43   C42   C41   124.78  3.000
 GP7  H43   C43   C44   115.76  3.000
 GP7  H43   C43   C42   118.71  3.000
 GP7  C44   C43   C42   125.51  3.000
 GP7  H44A  C44   H44   106.50  3.000
 GP7  H44A  C44   C45   109.71  3.000
 GP7  H44   C44   C45   108.59  3.000
 GP7  H44A  C44   C43   110.26  3.000
 GP7  H44   C44   C43   109.46  3.000
 GP7  C45   C44   C43   112.16  3.000
 GP7  H45A  C45   H45   106.13  3.000
 GP7  H45A  C45   C46   109.67  3.000
 GP7  H45   C45   C46   109.79  3.000
 GP7  H45A  C45   C44   109.27  3.000
 GP7  H45   C45   C44   109.00  3.000
 GP7  C46   C45   C44   112.76  3.000
 GP7  H46B  C46   H46A  107.56  3.000
 GP7  H46B  C46   H46   107.61  3.000
 GP7  H46A  C46   H46   107.65  3.000
 GP7  H46B  C46   C45   111.21  3.000
 GP7  H46A  C46   C45   111.28  3.000
 GP7  H46   C46   C45   111.34  3.000
 GP7  C351  O4P   P     118.80  3.000
 GP7  H64   C351  H63   107.69  3.000
 GP7  H64   C351  C361  109.39  3.000
 GP7  H63   C351  C361  109.06  3.000
 GP7  H64   C351  O4P   110.66  3.000
 GP7  H63   C351  O4P   111.15  3.000
 GP7  C361  C351  O4P   108.85  3.000
 GP7  H66   C361  H65   106.33  3.000
 GP7  H66   C361  N1    113.99  3.000
 GP7  H65   C361  N1    108.48  3.000
 GP7  H66   C361  C351  108.93  3.000
 GP7  H65   C361  C351  107.11  3.000
 GP7  N1    C361  C351  111.65  3.000
 GP7  H68   N1    H67   105.59  3.000
 GP7  H68   N1    C361  109.63  3.000
 GP7  H67   N1    C361  109.54  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
 GP7  Var_01  C41   C40   C39   C38   -178.66   0.0  2
 GP7  Var_02  C44   C43   C42   C41   -177.23   0.0  2
 GP7  Var_03  C2    C1    O3P   P      118.00  30.0  2
 GP7  Var_04  C361  C351  O4P   P     -176.64  30.0  3
 GP7  Var_05  O1P   P     O3P   C1     -53.62  30.0  2
 GP7  Var_06  O31   C31   O2    C2       2.13  30.0  3
 GP7  Var_07  C33   C32   C31   O2    -168.39  30.0  3
 GP7  Var_08  O11   C11   O3    C3      -7.84  30.0  3
 GP7  Var_09  C13   C12   C11   O3     156.34  30.0  3
 GP7  Var_10  C14   C13   C12   C11    175.82  30.0  3
 GP7  Var_11  C15   C14   C13   C12    178.87  30.0  3
 GP7  Var_12  C16   C15   C14   C13    174.89  30.0  3
 GP7  Var_13  C17   C16   C15   C14    178.93  30.0  3
 GP7  Var_14  C18   C17   C16   C15    174.06  30.0  3
 GP7  Var_15  C19   C18   C17   C16   -178.52  30.0  3
 GP7  Var_16  C20   C19   C18   C17    175.44  30.0  3
 GP7  Var_17  C21   C20   C19   C18   -176.70  30.0  3
 GP7  Var_18  C22   C21   C20   C19    177.65  30.0  3
 GP7  Var_19  C23   C22   C21   C20   -177.82  30.0  3
 GP7  Var_20  C24   C23   C22   C21    178.82  30.0  3
 GP7  Var_21  C25   C24   C23   C22   -179.20  30.0  3
 GP7  Var_22  C34   C33   C32   C31   -178.15  30.0  3
 GP7  Var_23  C35   C34   C33   C32   -178.82  30.0  3
 GP7  Var_24  C36   C35   C34   C33   -179.23  30.0  3
 GP7  Var_25  C37   C36   C35   C34   -179.46  30.0  3
 GP7  Var_26  C38   C37   C36   C35   -179.45  30.0  3
 GP7  Var_27  C39   C38   C37   C36    178.06  30.0  3
 GP7  Var_28  C40   C39   C38   C37    119.57  30.0  3
 GP7  Var_29  C42   C41   C40   C39    118.17  30.0  3
 GP7  Var_30  C43   C42   C41   C40    113.69  30.0  3
 GP7  Var_31  C45   C44   C43   C42    116.73  30.0  3
 GP7  Var_32  C46   C45   C44   C43    177.48  30.0  3
 GP7  Var_33  N1    C361  C351  O4P     66.04  30.0  3
 GP7  Var_34  H3    C3    O3    C11     77.87  30.0  1
 GP7  Var_35  H25   C25   C24   C23    178.98  30.0  3
 GP7  Var_36  H46   C46   C45   C44    179.39  30.0  3
 GP7  Var_37  H67   N1    C361  C351   175.51  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
 GP7  chir_02  C2  C1  O2  C3  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 GP7  plan-1  O3   0.020
 GP7  plan-1  C11  0.020
 GP7  plan-1  O11  0.020
 GP7  plan-1  C12  0.020
 GP7  plan-2  O2   0.020
 GP7  plan-2  C31  0.020
 GP7  plan-2  O31  0.020
 GP7  plan-2  C32  0.020
 GP7  plan-3  C38  0.020
 GP7  plan-3  C39  0.020
 GP7  plan-3  C40  0.020
 GP7  plan-3  C41  0.020
 GP7  plan-3  H39  0.020
 GP7  plan-3  H40  0.020
 GP7  plan-4  C41  0.020
 GP7  plan-4  C42  0.020
 GP7  plan-4  C43  0.020
 GP7  plan-4  C44  0.020
 GP7  plan-4  H42  0.020
 GP7  plan-4  H43  0.020

