# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 21:31:11 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  114  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 PERFECT
;

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   1.473    1.7757  -4.9475   0.0817
 GP7  C1    C  CH2   0  -0.215   -0.6536  -5.1248   1.0669
 GP7  C2    C  CH1   0  -0.042   -1.2174  -4.0456   1.9706
 GP7  O2    O  O2    0  -0.465   -1.8894  -3.0446   1.2047
 GP7  C3    C  CH2   0  -0.195   -0.2137  -3.3433   2.8568
 GP7  O3    O  O2    0  -0.458    0.6247  -2.5174   2.0581
 GP7  C11   C  C     0   0.623    1.7281  -2.0320   2.6183
 GP7  O11   O  O     0  -0.453    2.0283  -2.2292   3.7686
 GP7  C12   C  CH2   0  -0.598    2.5136  -1.1984   1.6456
 GP7  C13   C  CH2   0  -0.428    3.8833  -0.7831   2.1585
 GP7  C14   C  CH2   0  -0.427    4.6618   0.0007   1.1102
 GP7  C15   C  CH2   0  -0.413    6.0457   0.4299   1.5779
 GP7  C16   C  CH2   0  -0.411    6.8358   1.1465   0.4899
 GP7  C17   C  CH2   0  -0.413    8.2179   1.6047   0.9371
 GP7  C18   C  CH2   0  -0.412    9.0013   2.2941  -0.1734
 GP7  C19   C  CH2   0  -0.412   10.3832   2.7685   0.2582
 GP7  O1P   O  O     0  -0.698    2.4556  -4.8885   1.3915
 GP7  C20   C  CH2   0  -0.411   11.1589   3.4447  -0.8659
 GP7  C21   C  CH2   0  -0.411   12.5416   3.9266  -0.4453
 GP7  C22   C  CH2   0  -0.411   13.3130   4.5947  -1.5772
 GP7  C23   C  CH2   0  -0.406   14.6969   5.0780  -1.1625
 GP7  C24   C  CH2   0  -0.419   15.4698   5.7401  -2.2972
 GP7  C25   C  CH3   0  -0.662   16.8508   6.2191  -1.8712
 GP7  O2P   O  OH1   0  -0.734    1.9296  -6.4183  -0.5252
 GP7  C31   C  C     0   0.612   -3.1761  -3.2155   0.8945
 GP7  O31   O  O     0  -0.446   -3.8236  -4.1673   1.2486
 GP7  C32   C  CH2   0  -0.585   -3.6832  -2.0918   0.0351
 GP7  C33   C  CH2   0  -0.420   -5.1991  -1.9658   0.0244
 GP7  C34   C  CH2   0  -0.416   -5.6645  -0.8508  -0.9032
 GP7  C35   C  CH2   0  -0.413   -7.1762  -0.6632  -0.8963
 GP7  C36   C  CH2   0  -0.414   -7.6426   0.4365  -1.8416
 GP7  C37   C  CH2   0  -0.415   -9.1511   0.6476  -1.8217
 GP7  C38   C  CH2   0  -0.481   -9.6057   1.7476  -2.7817
 GP7  C39   C  C1    0  -0.206  -11.0907   1.9244  -2.7926
 GP7  O3P   O  O2    0  -0.573    0.2208  -4.5920   0.0712
 GP7  C40   C  C1    0  -0.208  -11.7287   3.0412  -2.4550
 GP7  C41   C  CH2   0  -0.554  -13.2198   3.2136  -2.4391
 GP7  C42   C  C1    0  -0.210  -13.7143   3.5321  -1.0578
 GP7  C43   C  C1    0  -0.206  -14.2436   4.6960  -0.6927
 GP7  C44   C  CH2   0  -0.474  -14.6867   5.0521   0.6904
 GP7  C45   C  CH2   0  -0.419  -13.8587   6.1918   1.2879
 GP7  C46   C  CH3   0  -0.664  -14.3437   6.6082   2.6690
 GP7  O4P   O  O2    0  -0.582    2.2247  -3.9118  -1.0362
 GP7  C351  C  CH2   0  -0.190    3.4438  -4.0218  -1.8001
 GP7  C361  C  CH2   0  -0.321    4.5151  -3.0940  -1.2789
 GP7  N1    N  NH2   0  -0.809    5.0730  -3.5508  -0.0189
 GP7  H1    H  HCH2  0   0.256   -0.1608  -5.8717   1.6953
 GP7  H1A   H  HCH2  0   0.273   -1.4650  -5.6307   0.5432
 GP7  H2    H  HCH1  0   0.281   -1.9172  -4.5528   2.6424
 GP7  H3    H  HCH2  0   0.261   -0.7402  -2.7334   3.5949
 GP7  H3A   H  HCH2  0   0.251    0.3676  -4.0951   3.3940
 GP7  H12   H  HCH2  0   0.261    2.6007  -1.7527   0.7073
 GP7  H12A  H  HCH2  0   0.283    1.9154  -0.3146   1.3991
 GP7  H13   H  HCH2  0   0.232    3.7764  -0.1790   3.0629
 GP7  H13A  H  HCH2  0   0.219    4.4554  -1.6697   2.4492
 GP7  H14   H  HCH2  0   0.213    4.7623  -0.6089   0.2059
 GP7  H14A  H  HCH2  0   0.218    4.0885   0.8847   0.8110
 GP7  H15   H  HCH2  0   0.211    5.9501   1.0824   2.4524
 GP7  H15A  H  HCH2  0   0.209    6.6065  -0.4495   1.9147
 GP7  H16   H  HCH2  0   0.206    6.9378   0.4811  -0.3747
 GP7  H16A  H  HCH2  0   0.208    6.2646   2.0129   0.1379
 GP7  H17   H  HCH2  0   0.207    8.1178   2.2861   1.7890
 GP7  H17A  H  HCH2  0   0.206    8.7874   0.7427   1.3025
 GP7  H18   H  HCH2  0   0.206    9.1030   1.6072  -1.0209
 GP7  H18A  H  HCH2  0   0.206    8.4256   3.1494  -0.5451
 GP7  H19   H  HCH2  0   0.206   10.2830   3.4633   1.0992
 GP7  H19A  H  HCH2  0   0.206   10.9593   1.9161   0.6354
 GP7  H20   H  HCH2  0   0.206   11.2585   2.7474  -1.7050
 GP7  H20A  H  HCH2  0   0.206   10.5797   4.2940  -1.2455
 GP7  H21   H  HCH2  0   0.206   12.4432   4.6285   0.3901
 GP7  H21A  H  HCH2  0   0.206   13.1210   3.0788  -0.0625
 GP7  H22   H  HCH2  0   0.206   13.4100   3.8918  -2.4119
 GP7  H22A  H  HCH2  0   0.206   12.7329   5.4418  -1.9605
 GP7  H23   H  HCH2  0   0.206   14.6009   5.7846  -0.3306
 GP7  H23A  H  HCH2  0   0.205   15.2764   4.2320  -0.7758
 GP7  H24   H  HCH2  0   0.210   15.5658   5.0346  -3.1283
 GP7  H24A  H  HCH2  0   0.210   14.8911   6.5854  -2.6825
 GP7  H25   H  HCH3  0   0.225   17.3930   6.6755  -2.7000
 GP7  H25A  H  HCH3  0   0.216   16.7806   6.9608  -1.0737
 GP7  H25B  H  HCH3  0   0.215   17.4565   5.3915  -1.4964
 GP7  H351  H  HOH1  0   0.498    1.4639  -6.5826  -1.3567
 GP7  H32   H  HCH2  0   0.268   -3.2180  -1.1552   0.3508
 GP7  H32A  H  HCH2  0   0.280   -3.3144  -2.2775  -0.9807
 GP7  H33   H  HCH2  0   0.227   -5.6504  -2.9107  -0.2872
 GP7  H33A  H  HCH2  0   0.226   -5.5574  -1.7689   1.0390
 GP7  H34   H  HCH2  0   0.213   -5.1827   0.0902  -0.6160
 GP7  H34A  H  HCH2  0   0.214   -5.3285  -1.0648  -1.9237
 GP7  H35   H  HCH2  0   0.210   -7.6616  -1.6069  -1.1683
 GP7  H35A  H  HCH2  0   0.210   -7.5081  -0.4325   0.1218
 GP7  H36   H  HCH2  0   0.209   -7.1428   1.3759  -1.5801
 GP7  H36A  H  HCH2  0   0.210   -7.3236   0.1971  -2.8620
 GP7  H37   H  HCH2  0   0.213   -9.6540  -0.2906  -2.0794
 GP7  H37A  H  HCH2  0   0.216   -9.4742   0.8993  -0.8066
 GP7  H38   H  HCH2  0   0.226   -9.1215   2.6919  -2.5150
 GP7  H38A  H  HCH2  0   0.226   -9.2610   1.4936  -3.7905
 GP7  H39   H  H     0   0.227  -11.6752   1.0557  -3.0915
 GP7  H40   H  H     0   0.231  -11.1501   3.9100  -2.1475
 GP7  H41   H  HCH2  0   0.243  -13.5056   4.0215  -3.1201
 GP7  H41A  H  HCH2  0   0.242  -13.6961   2.3003  -2.8090
 GP7  H42   H  H     0   0.232  -13.5916   2.7461  -0.3155
 GP7  H43   H  H     0   0.228  -14.3497   5.4797  -1.4414
 GP7  H44   H  HCH2  0   0.224  -15.7385   5.3587   0.6695
 GP7  H44A  H  HCH2  0   0.225  -14.6315   4.1758   1.3430
 GP7  H45   H  HCH2  0   0.218  -12.8115   5.8818   1.3403
 GP7  H45A  H  HCH2  0   0.216  -13.8877   7.0519   0.6124
 GP7  H46   H  HCH3  0   0.228  -13.7403   7.4210   3.0742
 GP7  H46A  H  HCH3  0   0.218  -15.3801   6.9494   2.6375
 GP7  H46B  H  HCH3  0   0.218  -14.2922   5.7759   3.3729
 GP7  H63   H  HCH2  0   0.238    3.8060  -5.0522  -1.8107
 GP7  H64   H  HCH2  0   0.257    3.1777  -3.7449  -2.8194
 GP7  H65   H  HCH2  0   0.247    5.3109  -3.0944  -2.0273
 GP7  H66   H  HCH2  0   0.210    4.1167  -2.0694  -1.2576
 GP7  H67   H  HNH2  0   0.353    5.8517  -2.9619   0.2451
 GP7  H68   H  HNH2  0   0.349    4.3945  -3.4790   0.7284

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   double  1.477  0.020  1.477
 GP7  P     O2P   single  1.599  0.020  1.599
 GP7  P     O3P   single  1.595  0.020  1.595
 GP7  P     O4P   single  1.589  0.020  1.589
 GP7  C1    C2    single  1.516  0.020  1.516
 GP7  C1    O3P   single  1.428  0.020  1.428
 GP7  C2    O2    single  1.428  0.020  1.428
 GP7  C2    C3    single  1.512  0.020  1.512
 GP7  O2    C31   single  1.334  0.020  1.334
 GP7  C3    O3    single  1.422  0.020  1.422
 GP7  O3    C11   single  1.329  0.020  1.329
 GP7  C11   O11   double  1.205  0.020  1.205
 GP7  C11   C12   single  1.503  0.020  1.503
 GP7  C12   C13   single  1.520  0.020  1.520
 GP7  C13   C14   single  1.523  0.020  1.523
 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  1.524  0.020  1.524
 GP7  C22   C23   single  1.523  0.020  1.523
 GP7  C23   C24   single  1.524  0.020  1.524
 GP7  C24   C25   single  1.523  0.020  1.523
 GP7  C31   O31   double  1.204  0.020  1.204
 GP7  C31   C32   single  1.503  0.020  1.503
 GP7  C32   C33   single  1.521  0.020  1.521
 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  1.443  0.020  1.443
 GP7  C351  C361  single  1.510  0.020  1.510
 GP7  C361  N1    single  1.452  0.020  1.452
 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  O2P   H351  single  0.850  0.020  0.980
 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    97.21  3.000
 GP7  O4P   P     O2P   107.79  3.000
 GP7  O3P   P     O2P   107.25  3.000
 GP7  O4P   P     O1P   117.89  3.000
 GP7  O3P   P     O1P   116.47  3.000
 GP7  O2P   P     O1P   109.22  3.000
 GP7  H1A   C1    H1    107.13  3.000
 GP7  H1A   C1    O3P   107.09  3.000
 GP7  H1    C1    O3P   112.31  3.000
 GP7  H1A   C1    C2    109.87  3.000
 GP7  H1    C1    C2    108.14  3.000
 GP7  O3P   C1    C2    112.18  3.000
 GP7  H2    C2    C3    106.25  3.000
 GP7  H2    C2    O2    110.67  3.000
 GP7  C3    C2    O2    107.53  3.000
 GP7  H2    C2    C1    105.88  3.000
 GP7  C3    C2    C1    115.66  3.000
 GP7  O2    C2    C1    110.74  3.000
 GP7  C31   O2    C2    119.24  3.000
 GP7  H3A   C3    H3    107.97  3.000
 GP7  H3A   C3    O3    111.25  3.000
 GP7  H3    C3    O3    109.83  3.000
 GP7  H3A   C3    C2    108.79  3.000
 GP7  H3    C3    C2    109.59  3.000
 GP7  O3    C3    C2    109.38  3.000
 GP7  C11   O3    C3    117.69  3.000
 GP7  C12   C11   O11   125.34  3.000
 GP7  C12   C11   O3    111.32  3.000
 GP7  O11   C11   O3    123.32  3.000
 GP7  H12A  C12   H12   105.04  3.000
 GP7  H12A  C12   C13   110.33  3.000
 GP7  H12   C12   C13   110.87  3.000
 GP7  H12A  C12   C11   107.93  3.000
 GP7  H12   C12   C11   108.42  3.000
 GP7  C13   C12   C11   113.83  3.000
 GP7  H13A  C13   H13   106.20  3.000
 GP7  H13A  C13   C14   109.43  3.000
 GP7  H13   C13   C14   109.59  3.000
 GP7  H13A  C13   C12   109.83  3.000
 GP7  H13   C13   C12   110.00  3.000
 GP7  C14   C13   C12   111.65  3.000
 GP7  H14A  C14   H14   105.77  3.000
 GP7  H14A  C14   C15   109.40  3.000
 GP7  H14   C14   C15   109.09  3.000
 GP7  H14A  C14   C13   109.62  3.000
 GP7  H14   C14   C13   109.19  3.000
 GP7  C15   C14   C13   113.47  3.000
 GP7  H15A  C15   H15   106.10  3.000
 GP7  H15A  C15   C16   109.36  3.000
 GP7  H15   C15   C16   109.58  3.000
 GP7  H15A  C15   C14   109.47  3.000
 GP7  H15   C15   C14   109.50  3.000
 GP7  C16   C15   C14   112.61  3.000
 GP7  H16A  C16   H16   105.97  3.000
 GP7  H16A  C16   C17   109.24  3.000
 GP7  H16   C16   C17   109.26  3.000
 GP7  H16A  C16   C15   109.33  3.000
 GP7  H16   C16   C15   109.03  3.000
 GP7  C17   C16   C15   113.72  3.000
 GP7  H17A  C17   H17   106.11  3.000
 GP7  H17A  C17   C18   109.37  3.000
 GP7  H17   C17   C18   109.41  3.000
 GP7  H17A  C17   C16   109.44  3.000
 GP7  H17   C17   C16   109.42  3.000
 GP7  C18   C17   C16   112.86  3.000
 GP7  H18A  C18   H18   106.00  3.000
 GP7  H18A  C18   C19   109.24  3.000
 GP7  H18   C18   C19   109.28  3.000
 GP7  H18A  C18   C17   109.28  3.000
 GP7  H18   C18   C17   109.14  3.000
 GP7  C19   C18   C17   113.62  3.000
 GP7  H19A  C19   H19   106.09  3.000
 GP7  H19A  C19   C20   109.36  3.000
 GP7  H19   C19   C20   109.36  3.000
 GP7  H19A  C19   C18   109.40  3.000
 GP7  H19   C19   C18   109.39  3.000
 GP7  C20   C19   C18   113.01  3.000
 GP7  H20A  C20   H20   106.02  3.000
 GP7  H20A  C20   C21   109.28  3.000
 GP7  H20   C20   C21   109.28  3.000
 GP7  H20A  C20   C19   109.29  3.000
 GP7  H20   C20   C19   109.20  3.000
 GP7  C21   C20   C19   113.50  3.000
 GP7  H21A  C21   H21   106.07  3.000
 GP7  H21A  C21   C22   109.33  3.000
 GP7  H21   C21   C22   109.33  3.000
 GP7  H21A  C21   C20   109.36  3.000
 GP7  H21   C21   C20   109.37  3.000
 GP7  C22   C21   C20   113.14  3.000
 GP7  H22A  C22   H22   106.04  3.000
 GP7  H22A  C22   C23   109.32  3.000
 GP7  H22   C22   C23   109.30  3.000
 GP7  H22A  C22   C21   109.31  3.000
 GP7  H22   C22   C21   109.24  3.000
 GP7  C23   C22   C21   113.37  3.000
 GP7  H23A  C23   H23   106.03  3.000
 GP7  H23A  C23   C24   109.26  3.000
 GP7  H23   C23   C24   109.24  3.000
 GP7  H23A  C23   C22   109.36  3.000
 GP7  H23   C23   C22   109.37  3.000
 GP7  C24   C23   C22   113.32  3.000
 GP7  H24A  C24   H24   106.07  3.000
 GP7  H24A  C24   C25   109.57  3.000
 GP7  H24   C24   C25   109.62  3.000
 GP7  H24A  C24   C23   109.24  3.000
 GP7  H24   C24   C23   109.26  3.000
 GP7  C25   C24   C23   112.85  3.000
 GP7  H25B  C25   H25A  107.46  3.000
 GP7  H25B  C25   H25   107.59  3.000
 GP7  H25A  C25   H25   107.63  3.000
 GP7  H25B  C25   C24   111.14  3.000
 GP7  H25A  C25   C24   111.10  3.000
 GP7  H25   C25   C24   111.71  3.000
 GP7  H351  O2P   P     115.87  3.000
 GP7  C32   C31   O31   125.28  3.000
 GP7  C32   C31   O2    111.25  3.000
 GP7  O31   C31   O2    123.45  3.000
 GP7  H32A  C32   H32   105.65  3.000
 GP7  H32A  C32   C33   110.04  3.000
 GP7  H32   C32   C33   110.81  3.000
 GP7  H32A  C32   C31   106.83  3.000
 GP7  H32   C32   C31   109.40  3.000
 GP7  C33   C32   C31   113.72  3.000
 GP7  H33A  C33   H33   106.55  3.000
 GP7  H33A  C33   C34   109.45  3.000
 GP7  H33   C33   C34   109.46  3.000
 GP7  H33A  C33   C32   109.56  3.000
 GP7  H33   C33   C32   110.00  3.000
 GP7  C34   C33   C32   111.68  3.000
 GP7  H34A  C34   H34   106.09  3.000
 GP7  H34A  C34   C35   109.43  3.000
 GP7  H34   C34   C35   109.24  3.000
 GP7  H34A  C34   C33   109.30  3.000
 GP7  H34   C34   C33   109.55  3.000
 GP7  C35   C34   C33   112.99  3.000
 GP7  H35A  C35   H35   106.13  3.000
 GP7  H35A  C35   C36   109.39  3.000
 GP7  H35   C35   C36   109.40  3.000
 GP7  H35A  C35   C34   109.32  3.000
 GP7  H35   C35   C34   109.42  3.000
 GP7  C36   C35   C34   112.95  3.000
 GP7  H36A  C36   H36   106.07  3.000
 GP7  H36A  C36   C37   109.32  3.000
 GP7  H36   C36   C37   109.25  3.000
 GP7  H36A  C36   C35   109.33  3.000
 GP7  H36   C36   C35   109.34  3.000
 GP7  C37   C36   C35   113.27  3.000
 GP7  H37A  C37   H37   106.24  3.000
 GP7  H37A  C37   C38   109.21  3.000
 GP7  H37   C37   C38   109.39  3.000
 GP7  H37A  C37   C36   109.65  3.000
 GP7  H37   C37   C36   109.44  3.000
 GP7  C38   C37   C36   112.70  3.000
 GP7  H38A  C38   H38   106.57  3.000
 GP7  H38A  C38   C39   109.45  3.000
 GP7  H38   C38   C39   109.82  3.000
 GP7  H38A  C38   C37   108.53  3.000
 GP7  H38   C38   C37   109.65  3.000
 GP7  C39   C38   C37   112.64  3.000
 GP7  H39   C39   C40   118.83  3.000
 GP7  H39   C39   C38   116.14  3.000
 GP7  C40   C39   C38   125.02  3.000
 GP7  C1    O3P   P     120.60  3.000
 GP7  H40   C40   C41   115.69  3.000
 GP7  H40   C40   C39   119.16  3.000
 GP7  C41   C40   C39   125.15  3.000
 GP7  H41A  C41   H41   106.98  3.000
 GP7  H41A  C41   C42   110.16  3.000
 GP7  H41   C41   C42   109.26  3.000
 GP7  H41A  C41   C40   109.45  3.000
 GP7  H41   C41   C40   109.73  3.000
 GP7  C42   C41   C40   111.18  3.000
 GP7  H42   C42   C43   119.33  3.000
 GP7  H42   C42   C41   115.93  3.000
 GP7  C43   C42   C41   124.71  3.000
 GP7  H43   C43   C44   115.83  3.000
 GP7  H43   C43   C42   118.68  3.000
 GP7  C44   C43   C42   125.48  3.000
 GP7  H44A  C44   H44   106.49  3.000
 GP7  H44A  C44   C45   109.66  3.000
 GP7  H44   C44   C45   108.57  3.000
 GP7  H44A  C44   C43   110.24  3.000
 GP7  H44   C44   C43   109.47  3.000
 GP7  C45   C44   C43   112.22  3.000
 GP7  H45A  C45   H45   106.14  3.000
 GP7  H45A  C45   C46   109.67  3.000
 GP7  H45   C45   C46   109.83  3.000
 GP7  H45A  C45   C44   109.28  3.000
 GP7  H45   C45   C44   109.02  3.000
 GP7  C46   C45   C44   112.68  3.000
 GP7  H46B  C46   H46A  107.56  3.000
 GP7  H46B  C46   H46   107.62  3.000
 GP7  H46A  C46   H46   107.65  3.000
 GP7  H46B  C46   C45   111.20  3.000
 GP7  H46A  C46   C45   111.22  3.000
 GP7  H46   C46   C45   111.40  3.000
 GP7  C351  O4P   P     124.17  3.000
 GP7  H64   C351  H63   108.16  3.000
 GP7  H64   C351  C361  109.88  3.000
 GP7  H63   C351  C361  110.35  3.000
 GP7  H64   C351  O4P   105.64  3.000
 GP7  H63   C351  O4P   110.93  3.000
 GP7  C361  C351  O4P   111.71  3.000
 GP7  H66   C361  H65   106.11  3.000
 GP7  H66   C361  N1    114.56  3.000
 GP7  H65   C361  N1    108.33  3.000
 GP7  H66   C361  C351  108.80  3.000
 GP7  H65   C361  C351  106.27  3.000
 GP7  N1    C361  C351  112.26  3.000
 GP7  H68   N1    H67   106.39  3.000
 GP7  H68   N1    C361  111.16  3.000
 GP7  H67   N1    C361  109.83  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   -178.73   0.0  2
 GP7  Var_02  C44   C43   C42   C41   -177.18   0.0  2
 GP7  Var_03  C2    C1    O3P   P      114.07  30.0  1
 GP7  Var_04  C361  C351  O4P   P     -101.29  30.0  3
 GP7  Var_05  O1P   P     O3P   C1     -44.63  30.0  1
 GP7  Var_06  O31   C31   O2    C2       1.48  30.0  3
 GP7  Var_07  C33   C32   C31   O2    -160.84  30.0  3
 GP7  Var_08  O11   C11   O3    C3      -1.99  30.0  3
 GP7  Var_09  C13   C12   C11   O3    -171.52  30.0  3
 GP7  Var_10  C14   C13   C12   C11    177.25  30.0  3
 GP7  Var_11  C15   C14   C13   C12   -179.61  30.0  3
 GP7  Var_12  C16   C15   C14   C13    176.91  30.0  3
 GP7  Var_13  C17   C16   C15   C14    179.18  30.0  3
 GP7  Var_14  C18   C17   C16   C15    178.86  30.0  3
 GP7  Var_15  C19   C18   C17   C16    179.59  30.0  3
 GP7  Var_16  C20   C19   C18   C17    179.49  30.0  3
 GP7  Var_17  C21   C20   C19   C18    179.86  30.0  3
 GP7  Var_18  C22   C21   C20   C19    179.69  30.0  3
 GP7  Var_19  C23   C22   C21   C20   -179.97  30.0  3
 GP7  Var_20  C24   C23   C22   C21    179.73  30.0  3
 GP7  Var_21  C25   C24   C23   C22    179.99  30.0  3
 GP7  Var_22  C34   C33   C32   C31   -177.69  30.0  3
 GP7  Var_23  C35   C34   C33   C32   -177.81  30.0  3
 GP7  Var_24  C36   C35   C34   C33   -179.05  30.0  3
 GP7  Var_25  C37   C36   C35   C34   -178.95  30.0  3
 GP7  Var_26  C38   C37   C36   C35   -179.62  30.0  3
 GP7  Var_27  C39   C38   C37   C36    178.20  30.0  3
 GP7  Var_28  C40   C39   C38   C37    119.00  30.0  3
 GP7  Var_29  C42   C41   C40   C39    118.33  30.0  3
 GP7  Var_30  C43   C42   C41   C40    112.49  30.0  3
 GP7  Var_31  C45   C44   C43   C42    115.47  30.0  3
 GP7  Var_32  C46   C45   C44   C43    177.23  30.0  3
 GP7  Var_33  N1    C361  C351  O4P     73.03  30.0  3
 GP7  Var_34  H3    C3    O3    C11     72.81  30.0  2
 GP7  Var_35  H25   C25   C24   C23    179.12  30.0  3
 GP7  Var_36  H46   C46   C45   C44   -179.96  30.0  3
 GP7  Var_37  H67   N1    C361  C351   173.87  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
 GP7  chir_03  P   O2P  O3P  O4P  both

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

