# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 24 11:19:22 2020
#   Inital geometry file: a 230 line input string
#   Ligand name: Nalpha-[(2S)-2-{[(S)-[(1S)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]methyl}-5-phenylpentanoyl]-L-tryptophanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCc3ccccc3)C[P@@](O)(=O)[C@@H](Cc4ccccc4)NC(=O)OCc5ccccc5
#
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
 RXP  RXP  Nalpha-[(2S)-2-{[(S)-[(1S)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]methyl}-5-phenylpentanoyl]-L-tryptophanamide  ligand  92  50  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_RXP
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
 RXP  N1    N  NH2    0  -0.795  -0.8857  -2.1523  -5.8971
 RXP  N2    N  NH1    0  -0.648  -0.2239  -1.1297  -3.4686
 RXP  C1    C  CH1    0  -0.167   0.8530  -1.6463  -4.2738
 RXP  C2    C  CH2    0  -0.581   1.5858  -2.7581  -3.4937
 RXP  C3    C  CR5    0   0.013   2.0552  -2.2795  -2.1621
 RXP  C4    C  CR56   0   0.046   3.1711  -1.4194  -1.9041
 RXP  C5    C  CR15   0  -0.082   1.4485  -2.4814  -0.9520
 RXP  N3    N  NR15   0  -0.714   2.1254  -1.8305   0.0350
 RXP  C6    C  CR56   0   0.336   3.1786  -1.1617  -0.5138
 RXP  C7    C  CR16   0  -0.378   4.1628  -0.8446  -2.7075
 RXP  C8    C  CR16   0  -0.307   4.1405  -0.3482   0.0840
 RXP  C9    C  CR16   0  -0.272   5.1170  -0.0368  -2.1185
 RXP  C10   C  CR16   0  -0.285   5.1031   0.2102  -0.7352
 RXP  C11   C  C      0   0.514   0.4254  -2.1617  -5.6444
 RXP  O1    O  O      0  -0.498   1.2700  -2.5603  -6.4351
 RXP  O2    O  O      0  -0.482   0.0156   1.0506  -4.0114
 RXP  C12   C  C      0   0.559  -0.4418   0.1919  -3.2744
 RXP  C13   C  CH2    0  -0.413  -2.2973   1.5748  -2.2697
 RXP  C14   C  CR6    0   0.139  -5.5614   1.7139  -4.3478
 RXP  C15   C  CR16   0  -0.317  -6.7214   1.1013  -3.8793
 RXP  C16   C  CR16   0  -0.240  -7.6927   0.6417  -4.7600
 RXP  C17   C  CR16   0  -0.275  -7.5177   0.7878  -6.1297
 RXP  C18   C  CR16   0  -0.240  -6.3651   1.3974  -6.6100
 RXP  C19   C  CR16   0  -0.311  -5.3981   1.8546  -5.7252
 RXP  C20   C  CH1    0  -0.388  -1.2318   0.5147  -2.0216
 RXP  C38   C  CH2    0  -0.421  -3.3839   1.1217  -3.2351
 RXP  C39   C  CH2    0  -0.505  -4.4881   2.1677  -3.3992
 RXP  C21   C  CH2    0  -0.727  -0.2051   0.9473  -0.9574
 RXP  P     P  P      0   1.210  -0.7896   0.6193   0.7578
 RXP  O1P   O  O      0  -0.788  -1.0153  -0.8699   0.9050
 RXP  O2P   O  OP    -1  -0.807  -1.8979   1.5787   1.1444
 RXP  N4    N  NH1    0  -0.641   0.5355   0.5370   3.1052
 RXP  C22   C  CH1    0  -0.325   0.7177   1.0555   1.7670
 RXP  C23   C  CH2    0  -0.547   1.0083   2.5568   1.8181
 RXP  C24   C  CR6    0   0.165   2.3142   2.8500   2.5000
 RXP  C25   C  CR16   0  -0.305   3.5065   2.7999   1.7798
 RXP  C26   C  CR16   0  -0.315   2.3761   3.1239   3.8639
 RXP  C27   C  CR16   0  -0.242   4.7284   3.0108   2.4030
 RXP  C28   C  CR16   0  -0.242   3.5961   3.3384   4.4930
 RXP  C29   C  CR16   0  -0.275   4.7772   3.2808   3.7652
 RXP  C30   C  C      0   0.784   0.9674  -0.6661   3.5003
 RXP  O5    O  O      0  -0.536   1.7171  -1.4014   2.8768
 RXP  O6    O  O2     0  -0.480   0.5018  -0.9691   4.7166
 RXP  C31   C  CH2    0  -0.238   0.8982  -2.2286   5.2717
 RXP  C32   C  C      0   0.076   0.2785  -2.3179   6.6328
 RXP  C33   C  C1     0  -0.289  -0.9993  -2.8464   6.7922
 RXP  C34   C  C1     0  -0.242  -1.5843  -2.9099   8.0494
 RXP  C35   C  C1     0  -0.262  -0.8944  -2.4423   9.1607
 RXP  C36   C  C1     0  -0.242   0.3805  -1.9120   9.0102
 RXP  C37   C  C1     0  -0.291   0.9618  -1.8496   7.7511
 RXP  HN11  H  HNH2   0   0.403  -1.2386  -2.4903  -6.7774
 RXP  HN22  H  HNH2   0   0.407  -1.5484  -1.8234  -5.2162
 RXP  HN2   H  HNH1   0   0.403  -0.6059  -1.7542  -2.7745
 RXP  H1    H  HCH1   0   0.283   1.5577  -0.8321  -4.4610
 RXP  H21   H  HCH2   0   0.264   0.9103  -3.6099  -3.3712
 RXP  H22A  H  HCH2   0   0.265   2.4222  -3.1100  -4.0998
 RXP  H5    H  HCR5   0   0.274   0.5636  -3.0538  -0.7213
 RXP  HN3   H  HNR5   0   0.427   1.8347  -1.7620   1.0063
 RXP  H7    H  HCR6   0   0.236   4.1861  -1.0294  -3.7753
 RXP  H8    H  HCR6   0   0.253   4.1296  -0.1535   1.1494
 RXP  H9    H  HCR6   0   0.243   5.8881   0.4162  -2.7284
 RXP  H10   H  HCR6   0   0.244   5.8623   0.8489  -0.3015
 RXP  H131  H  HCH2   0   0.240  -2.7425   1.8362  -1.3071
 RXP  H132  H  HCH2   0   0.217  -1.8224   2.4863  -2.6452
 RXP  H15   H  HCR6   0   0.244  -6.8699   0.9860  -2.8116
 RXP  H16   H  HCR6   0   0.252  -8.5885   0.1718  -4.3745
 RXP  H17   H  HCR6   0   0.251  -8.2748   0.4334  -6.8174
 RXP  H18   H  HCR6   0   0.252  -6.2197   1.5196  -7.6759
 RXP  H19   H  HCR6   0   0.244  -4.5028   2.3298  -6.1099
 RXP  H20   H  HCH1   0   0.249  -1.7228  -0.3995  -1.6692
 RXP  H381  H  HCH2   0   0.224  -2.9535   0.9051  -4.2186
 RXP  H382  H  HCH2   0   0.223  -3.8264   0.1848  -2.8808
 RXP  H391  H  HCH2   0   0.238  -4.9240   2.3842  -2.4201
 RXP  H392  H  HCH2   0   0.237  -4.0468   3.1022  -3.7577
 RXP  H211  H  HCH2   0   0.270   0.7222   0.3790  -1.0811
 RXP  H212  H  HCH2   0   0.247   0.0471   2.0012  -1.1014
 RXP  HN4   H  HNH1   0   0.395  -0.1518   0.9970   3.6839
 RXP  H22   H  HCH1   0   0.264   1.5803   0.5536   1.3260
 RXP  H231  H  HCH2   0   0.258   1.0340   2.9406   0.7961
 RXP  H232  H  HCH2   0   0.253   0.1837   3.0687   2.3199
 RXP  H25   H  HCR6   0   0.243   3.4770   2.5896   0.7168
 RXP  H26   H  HCR6   0   0.240   1.4608   3.1768   4.4419
 RXP  H27   H  HCR6   0   0.249   5.6424   2.9651   1.8238
 RXP  H28   H  HCR6   0   0.251   3.6233   3.5499   5.5545
 RXP  H29   H  HCR6   0   0.251   5.7280   3.4488   4.2545
 RXP  H311  H  HCH2   0   0.247   0.5499  -3.0443   4.6347
 RXP  H312  H  HCH2   0   0.247   1.9863  -2.2874   5.3377
 RXP  H33   H  H      0   0.255  -1.5382  -3.2171   5.9280
 RXP  H34   H  H      0   0.258  -2.5757  -3.3288   8.1634
 RXP  H35   H  H      0   0.259  -1.3470  -2.4970  10.1423
 RXP  H36   H  H      0   0.258   0.9235  -1.5520   9.8744
 RXP  H37   H  H      0   0.255   1.9587  -1.4393   7.6382

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
 RXP  N1   C11   single    1.335  0.020  1.335
 RXP  N1   HN11  single    0.860  0.020  1.020
 RXP  N1   HN22  single    0.860  0.020  1.020
 RXP  N2   C1    single    1.440  0.020  1.440
 RXP  N2   C12   single    1.353  0.020  1.353
 RXP  N2   HN2   single    0.890  0.020  1.040
 RXP  C1   C2    single    1.543  0.020  1.543
 RXP  C1   C11   single    1.525  0.020  1.525
 RXP  C1   H1    single    0.970  0.020  1.090
 RXP  C2   C3    single    1.491  0.020  1.491
 RXP  C2   H21   single    0.970  0.020  1.090
 RXP  C2   H22A  single    0.970  0.020  1.090
 RXP  C3   C4    aromatic  1.432  0.020  1.432
 RXP  C3   C5    aromatic  1.369  0.020  1.369
 RXP  C4   C6    aromatic  1.414  0.020  1.414
 RXP  C4   C7    aromatic  1.400  0.020  1.400
 RXP  C5   N3    aromatic  1.362  0.020  1.362
 RXP  C5   H5    single    0.930  0.020  1.080
 RXP  N3   C6    aromatic  1.363  0.020  1.363
 RXP  N3   HN3   single    0.860  0.020  1.020
 RXP  C6   C8    aromatic  1.394  0.020  1.394
 RXP  C7   C9    aromatic  1.382  0.020  1.382
 RXP  C7   H7    single    0.930  0.020  1.080
 RXP  C8   C10   aromatic  1.382  0.020  1.382
 RXP  C8   H8    single    0.930  0.020  1.080
 RXP  C9   C10   aromatic  1.405  0.020  1.405
 RXP  C9   H9    single    0.930  0.020  1.080
 RXP  C10  H10   single    0.930  0.020  1.080
 RXP  C11  O1    double    1.224  0.020  1.224
 RXP  O2   C12   double    1.221  0.020  1.221
 RXP  C12  C20   single    1.516  0.020  1.516
 RXP  C13  C20   single    1.523  0.020  1.523
 RXP  C13  C38   single    1.522  0.020  1.522
 RXP  C13  H131  single    0.970  0.020  1.090
 RXP  C13  H132  single    0.970  0.020  1.090
 RXP  C14  C15   aromatic  1.393  0.020  1.393
 RXP  C14  C19   aromatic  1.394  0.020  1.394
 RXP  C14  C39   single    1.503  0.020  1.503
 RXP  C15  C16   aromatic  1.389  0.020  1.389
 RXP  C15  H15   single    0.930  0.020  1.080
 RXP  C16  C17   aromatic  1.389  0.020  1.389
 RXP  C16  H16   single    0.930  0.020  1.080
 RXP  C17  C18   aromatic  1.390  0.020  1.390
 RXP  C17  H17   single    0.930  0.020  1.080
 RXP  C18  C19   aromatic  1.388  0.020  1.388
 RXP  C18  H18   single    0.930  0.020  1.080
 RXP  C19  H19   single    0.930  0.020  1.080
 RXP  C20  C21   single    1.541  0.020  1.541
 RXP  C20  H20   single    0.970  0.020  1.090
 RXP  C38  C39   single    1.530  0.020  1.530
 RXP  C38  H381  single    0.970  0.020  1.090
 RXP  C38  H382  single    0.970  0.020  1.090
 RXP  C39  H391  single    0.970  0.020  1.090
 RXP  C39  H392  single    0.970  0.020  1.090
 RXP  C21  P     single    1.842  0.020  1.842
 RXP  C21  H211  single    0.970  0.020  1.090
 RXP  C21  H212  single    0.970  0.020  1.090
 RXP  P    O1P   deloc     1.513  0.020  1.513
 RXP  P    O2P   deloc     1.516  0.020  1.516
 RXP  P    C22   single    1.866  0.020  1.866
 RXP  N4   C22   single    1.447  0.020  1.447
 RXP  N4   C30   single    1.338  0.020  1.338
 RXP  N4   HN4   single    0.860  0.020  1.020
 RXP  C22  C23   single    1.530  0.020  1.530
 RXP  C22  H22   single    0.970  0.020  1.090
 RXP  C23  C24   single    1.502  0.020  1.502
 RXP  C23  H231  single    0.970  0.020  1.090
 RXP  C23  H232  single    0.970  0.020  1.090
 RXP  C24  C25   aromatic  1.394  0.020  1.394
 RXP  C24  C26   aromatic  1.393  0.020  1.393
 RXP  C25  C27   aromatic  1.388  0.020  1.388
 RXP  C25  H25   single    0.930  0.020  1.080
 RXP  C26  C28   aromatic  1.389  0.020  1.389
 RXP  C26  H26   single    0.930  0.020  1.080
 RXP  C27  C29   aromatic  1.390  0.020  1.390
 RXP  C27  H27   single    0.930  0.020  1.080
 RXP  C28  C29   aromatic  1.389  0.020  1.389
 RXP  C28  H28   single    0.930  0.020  1.080
 RXP  C29  H29   single    0.930  0.020  1.080
 RXP  C30  O5    double    1.221  0.020  1.221
 RXP  C30  O6    single    1.337  0.020  1.337
 RXP  O6   C31   single    1.432  0.020  1.432
 RXP  C31  C32   single    1.498  0.020  1.498
 RXP  C31  H311  single    0.970  0.020  1.090
 RXP  C31  H312  single    0.970  0.020  1.090
 RXP  C32  C33   aromatic  1.392  0.020  1.392
 RXP  C32  C37   aromatic  1.392  0.020  1.392
 RXP  C33  C34   aromatic  1.388  0.020  1.388
 RXP  C33  H33   single    0.930  0.020  1.080
 RXP  C34  C35   aromatic  1.389  0.020  1.389
 RXP  C34  H34   single    0.930  0.020  1.080
 RXP  C35  C36   aromatic  1.389  0.020  1.389
 RXP  C35  H35   single    0.930  0.020  1.080
 RXP  C36  C37   aromatic  1.388  0.020  1.388
 RXP  C36  H36   single    0.930  0.020  1.080
 RXP  C37  H37   single    0.930  0.020  1.080

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
 RXP  HN22  N1   HN11  118.09  3.000
 RXP  HN22  N1   C11   121.42  3.000
 RXP  HN11  N1   C11   120.48  3.000
 RXP  HN2   N2   C12   116.40  3.000
 RXP  HN2   N2   C1    116.47  3.000
 RXP  C12   N2   C1    123.42  3.000
 RXP  H1    C1   C11   106.17  3.000
 RXP  H1    C1   C2    108.49  3.000
 RXP  C11   C1   C2    110.11  3.000
 RXP  H1    C1   N2    108.10  3.000
 RXP  C11   C1   N2    114.44  3.000
 RXP  C2    C1   N2    109.32  3.000
 RXP  H22A  C2   H21   106.53  3.000
 RXP  H22A  C2   C3    110.99  3.000
 RXP  H21   C2   C3    110.14  3.000
 RXP  H22A  C2   C1    108.39  3.000
 RXP  H21   C2   C1    108.93  3.000
 RXP  C3    C2   C1    111.70  3.000
 RXP  C5    C3   C4    105.94  3.000
 RXP  C5    C3   C2    127.07  3.000
 RXP  C4    C3   C2    126.80  3.000
 RXP  C7    C4   C6    119.06  3.000
 RXP  C7    C4   C3    134.04  3.000
 RXP  C6    C4   C3    106.90  3.000
 RXP  H5    C5   N3    120.40  3.000
 RXP  H5    C5   C3    129.12  3.000
 RXP  N3    C5   C3    110.48  3.000
 RXP  HN3   N3   C6    124.95  3.000
 RXP  HN3   N3   C5    125.63  3.000
 RXP  C6    N3   C5    109.06  3.000
 RXP  C8    C6   N3    130.29  3.000
 RXP  C8    C6   C4    122.11  3.000
 RXP  N3    C6   C4    107.60  3.000
 RXP  H7    C7   C9    120.31  3.000
 RXP  H7    C7   C4    120.71  3.000
 RXP  C9    C7   C4    118.98  3.000
 RXP  H8    C8   C10   121.17  3.000
 RXP  H8    C8   C6    121.31  3.000
 RXP  C10   C8   C6    117.52  3.000
 RXP  H9    C9   C10   119.21  3.000
 RXP  H9    C9   C7    119.76  3.000
 RXP  C10   C9   C7    121.03  3.000
 RXP  H10   C10  C9    119.41  3.000
 RXP  H10   C10  C8    119.30  3.000
 RXP  C9    C10  C8    121.30  3.000
 RXP  O1    C11  C1    119.81  3.000
 RXP  O1    C11  N1    123.90  3.000
 RXP  C1    C11  N1    116.29  3.000
 RXP  C20   C12  O2    122.99  3.000
 RXP  C20   C12  N2    114.23  3.000
 RXP  O2    C12  N2    122.68  3.000
 RXP  H132  C13  H131  106.25  3.000
 RXP  H132  C13  C38   109.88  3.000
 RXP  H131  C13  C38   109.83  3.000
 RXP  H132  C13  C20   109.39  3.000
 RXP  H131  C13  C20   107.94  3.000
 RXP  C38   C13  C20   113.29  3.000
 RXP  C39   C14  C19   120.64  3.000
 RXP  C39   C14  C15   121.02  3.000
 RXP  C19   C14  C15   118.31  3.000
 RXP  H15   C15  C16   119.56  3.000
 RXP  H15   C15  C14   119.48  3.000
 RXP  C16   C15  C14   120.96  3.000
 RXP  H16   C16  C17   120.08  3.000
 RXP  H16   C16  C15   119.76  3.000
 RXP  C17   C16  C15   120.16  3.000
 RXP  H17   C17  C18   120.27  3.000
 RXP  H17   C17  C16   120.28  3.000
 RXP  C18   C17  C16   119.45  3.000
 RXP  H18   C18  C19   119.78  3.000
 RXP  H18   C18  C17   120.09  3.000
 RXP  C19   C18  C17   120.14  3.000
 RXP  H19   C19  C18   119.57  3.000
 RXP  H19   C19  C14   119.44  3.000
 RXP  C18   C19  C14   120.99  3.000
 RXP  H20   C20  C21   108.10  3.000
 RXP  H20   C20  C13   108.64  3.000
 RXP  C21   C20  C13   112.53  3.000
 RXP  H20   C20  C12   108.76  3.000
 RXP  C21   C20  C12   106.46  3.000
 RXP  C13   C20  C12   112.21  3.000
 RXP  H382  C38  H381  106.27  3.000
 RXP  H382  C38  C39   109.15  3.000
 RXP  H381  C38  C39   108.81  3.000
 RXP  H382  C38  C13   109.75  3.000
 RXP  H381  C38  C13   110.35  3.000
 RXP  C39   C38  C13   112.31  3.000
 RXP  H392  C39  H391  106.56  3.000
 RXP  H392  C39  C38   109.15  3.000
 RXP  H391  C39  C38   109.09  3.000
 RXP  H392  C39  C14   109.84  3.000
 RXP  H391  C39  C14   109.90  3.000
 RXP  C38   C39  C14   112.14  3.000
 RXP  H212  C21  H211  106.87  3.000
 RXP  H212  C21  P     111.57  3.000
 RXP  H211  C21  P     106.36  3.000
 RXP  H212  C21  C20   109.47  3.000
 RXP  H211  C21  C20   109.92  3.000
 RXP  P     C21  C20   112.44  3.000
 RXP  C22   P    O2P   107.74  3.000
 RXP  C22   P    O1P   107.34  3.000
 RXP  O2P   P    O1P   119.27  3.000
 RXP  C22   P    C21   101.87  3.000
 RXP  O2P   P    C21   110.90  3.000
 RXP  O1P   P    C21   108.25  3.000
 RXP  HN4   N4   C30   117.41  3.000
 RXP  HN4   N4   C22   116.92  3.000
 RXP  C30   N4   C22   123.69  3.000
 RXP  H22   C22  C23   108.35  3.000
 RXP  H22   C22  N4    107.98  3.000
 RXP  C23   C22  N4    110.16  3.000
 RXP  H22   C22  P     108.21  3.000
 RXP  C23   C22  P     113.64  3.000
 RXP  N4    C22  P     108.35  3.000
 RXP  H232  C23  H231  106.44  3.000
 RXP  H232  C23  C24   110.87  3.000
 RXP  H231  C23  C24   109.62  3.000
 RXP  H232  C23  C22   109.38  3.000
 RXP  H231  C23  C22   108.55  3.000
 RXP  C24   C23  C22   111.82  3.000
 RXP  C26   C24  C25   118.37  3.000
 RXP  C26   C24  C23   121.44  3.000
 RXP  C25   C24  C23   120.14  3.000
 RXP  H25   C25  C27   119.59  3.000
 RXP  H25   C25  C24   119.37  3.000
 RXP  C27   C25  C24   121.05  3.000
 RXP  H26   C26  C28   119.51  3.000
 RXP  H26   C26  C24   119.63  3.000
 RXP  C28   C26  C24   120.85  3.000
 RXP  H27   C27  C29   120.19  3.000
 RXP  H27   C27  C25   119.77  3.000
 RXP  C29   C27  C25   120.04  3.000
 RXP  H28   C28  C29   120.04  3.000
 RXP  H28   C28  C26   119.75  3.000
 RXP  C29   C28  C26   120.21  3.000
 RXP  H29   C29  C28   120.25  3.000
 RXP  H29   C29  C27   120.28  3.000
 RXP  C28   C29  C27   119.47  3.000
 RXP  O6    C30  O5    122.81  3.000
 RXP  O6    C30  N4    111.09  3.000
 RXP  O5    C30  N4    126.07  3.000
 RXP  C31   O6   C30   117.09  3.000
 RXP  H312  C31  H311  108.24  3.000
 RXP  H312  C31  C32   110.74  3.000
 RXP  H311  C31  C32   110.70  3.000
 RXP  H312  C31  O6    110.28  3.000
 RXP  H311  C31  O6    110.03  3.000
 RXP  C32   C31  O6    106.86  3.000
 RXP  C37   C32  C33   119.11  3.000
 RXP  C37   C32  C31   120.46  3.000
 RXP  C33   C32  C31   120.43  3.000
 RXP  H33   C33  C34   119.80  3.000
 RXP  H33   C33  C32   119.66  3.000
 RXP  C34   C33  C32   120.53  3.000
 RXP  H34   C34  C35   120.06  3.000
 RXP  H34   C34  C33   119.94  3.000
 RXP  C35   C34  C33   119.99  3.000
 RXP  H35   C35  C36   120.09  3.000
 RXP  H35   C35  C34   120.06  3.000
 RXP  C36   C35  C34   119.85  3.000
 RXP  H36   C36  C37   119.95  3.000
 RXP  H36   C36  C35   120.07  3.000
 RXP  C37   C36  C35   119.99  3.000
 RXP  H37   C37  C36   119.78  3.000
 RXP  H37   C37  C32   119.69  3.000
 RXP  C36   C37  C32   120.54  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
 RXP  CONST_01  N3    C6   C4   C3      0.00   0.0  0
 RXP  CONST_02  C8    C6   C4   C3    180.00   0.0  0
 RXP  CONST_03  C9    C7   C4   C3    180.00   0.0  0
 RXP  CONST_04  C6    N3   C5   C3      0.00   0.0  0
 RXP  CONST_05  N3    C5   C3   C4      0.00   0.0  0
 RXP  CONST_06  C5    N3   C6   C4      0.00   0.0  0
 RXP  CONST_07  C10   C8   C6   C4      0.00   0.0  0
 RXP  CONST_08  C10   C9   C7   C4      0.00   0.0  0
 RXP  CONST_09  C6    C4   C3   C5      0.00   0.0  0
 RXP  CONST_10  C7    C4   C3   C5    180.00   0.0  0
 RXP  CONST_11  C8    C6   N3   C5    180.00   0.0  0
 RXP  CONST_12  C7    C4   C6   N3    180.00   0.0  0
 RXP  CONST_13  C10   C8   C6   N3    180.00   0.0  0
 RXP  CONST_14  C9    C7   C4   C6      0.00   0.0  0
 RXP  CONST_15  C9    C10  C8   C6      0.00   0.0  0
 RXP  CONST_16  C8    C6   C4   C7      0.00   0.0  0
 RXP  CONST_17  C8    C10  C9   C7      0.00   0.0  0
 RXP  CONST_18  C17   C16  C15  C14     0.00   0.0  0
 RXP  CONST_19  C17   C18  C19  C14     0.00   0.0  0
 RXP  CONST_20  C18   C19  C14  C15     0.00   0.0  0
 RXP  CONST_21  C18   C17  C16  C15     0.00   0.0  0
 RXP  CONST_22  C19   C14  C15  C16     0.00   0.0  0
 RXP  CONST_23  C19   C18  C17  C16     0.00   0.0  0
 RXP  CONST_24  C29   C27  C25  C24     0.00   0.0  0
 RXP  CONST_25  C29   C28  C26  C24     0.00   0.0  0
 RXP  CONST_26  C28   C26  C24  C25     0.00   0.0  0
 RXP  CONST_27  C28   C29  C27  C25     0.00   0.0  0
 RXP  CONST_28  C27   C25  C24  C26     0.00   0.0  0
 RXP  CONST_29  C27   C29  C28  C26     0.00   0.0  0
 RXP  CONST_30  C35   C34  C33  C32     0.00   0.0  0
 RXP  CONST_31  C35   C36  C37  C32     0.00   0.0  0
 RXP  CONST_32  C36   C37  C32  C33     0.00   0.0  0
 RXP  CONST_33  C36   C35  C34  C33     0.00   0.0  0
 RXP  CONST_34  C37   C32  C33  C34     0.00   0.0  0
 RXP  CONST_35  C37   C36  C35  C34     0.00   0.0  0
 RXP  CONST_36  C6    C4   C3   C2    180.00   0.0  0
 RXP  CONST_37  C7    C4   C3   C2      0.00   0.0  0
 RXP  CONST_38  N3    C5   C3   C2    180.00   0.0  0
 RXP  CONST_39  C39   C14  C15  C16   180.00   0.0  0
 RXP  CONST_40  C39   C14  C19  C18   180.00   0.0  0
 RXP  CONST_41  C27   C25  C24  C23   180.00   0.0  0
 RXP  CONST_42  C28   C26  C24  C23   180.00   0.0  0
 RXP  CONST_43  C34   C33  C32  C31   180.00   0.0  0
 RXP  CONST_44  C36   C37  C32  C31   180.00   0.0  0
 RXP  CONST_45  H7    C7   C4   C3      0.00   0.0  0
 RXP  CONST_46  HN3   N3   C5   C3    180.00   0.0  0
 RXP  CONST_47  H5    C5   C3   C4    180.00   0.0  0
 RXP  CONST_48  H8    C8   C6   C4    180.00   0.0  0
 RXP  CONST_49  H9    C9   C7   C4    180.00   0.0  0
 RXP  CONST_50  H10   C10  C8   C6    180.00   0.0  0
 RXP  CONST_51  H16   C16  C15  C14   180.00   0.0  0
 RXP  CONST_52  H18   C18  C19  C14   180.00   0.0  0
 RXP  CONST_53  H19   C19  C14  C15   180.00   0.0  0
 RXP  CONST_54  H17   C17  C16  C15   180.00   0.0  0
 RXP  CONST_55  H15   C15  C16  C17   180.00   0.0  0
 RXP  CONST_56  H27   C27  C25  C24   180.00   0.0  0
 RXP  CONST_57  H28   C28  C26  C24   180.00   0.0  0
 RXP  CONST_58  H26   C26  C24  C25   180.00   0.0  0
 RXP  CONST_59  H29   C29  C27  C25   180.00   0.0  0
 RXP  CONST_60  H25   C25  C24  C26   180.00   0.0  0
 RXP  CONST_61  H34   C34  C33  C32   180.00   0.0  0
 RXP  CONST_62  H36   C36  C37  C32   180.00   0.0  0
 RXP  CONST_63  H37   C37  C32  C33   180.00   0.0  0
 RXP  CONST_64  H35   C35  C34  C33   180.00   0.0  0
 RXP  CONST_65  H33   C33  C34  C35   180.00   0.0  0
 RXP  CONST_68  HN11  N1   C11  C1    180.00   0.0  0
 RXP  CONST_69  HN22  N1   C11  C1      0.00   0.0  0
 RXP  CONST_70  HN2   N2   C12  O2    180.00   0.0  0
 RXP  Var_01    C4    C3   C2   C1    -74.96  30.0  2
 RXP  Var_02    C38   C39  C14  C15    95.06  30.0  2
 RXP  Var_03    C25   C24  C23  C22    84.52  30.0  2
 RXP  Var_04    C33   C32  C31  O6     88.43  30.0  2
 RXP  Var_05    C14   C39  C38  C13  -179.74  30.0  3
 RXP  Var_06    C32   C31  O6   C30   178.81  30.0  3
 RXP  Var_07    C39   C38  C13  C20   176.35  30.0  3
 RXP  Var_08    O1P   P    C21  C20    60.81  30.0  3
 RXP  Var_09    O5    C30  N4   C22    10.85  30.0  2

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
 RXP  chir_01  C1   N2   C2   C11  negativ
 RXP  chir_02  C20  C12  C13  C21  positiv
 RXP  chir_04  C22  P    N4   C23  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
 RXP  plan-1  C14   0.020
 RXP  plan-1  C15   0.020
 RXP  plan-1  C16   0.020
 RXP  plan-1  C17   0.020
 RXP  plan-1  C18   0.020
 RXP  plan-1  C19   0.020
 RXP  plan-1  C39   0.020
 RXP  plan-1  H15   0.020
 RXP  plan-1  H16   0.020
 RXP  plan-1  H17   0.020
 RXP  plan-1  H18   0.020
 RXP  plan-1  H19   0.020
 RXP  plan-2  N4    0.020
 RXP  plan-2  C30   0.020
 RXP  plan-2  O5    0.020
 RXP  plan-2  O6    0.020
 RXP  plan-3  C23   0.020
 RXP  plan-3  C24   0.020
 RXP  plan-3  C25   0.020
 RXP  plan-3  C26   0.020
 RXP  plan-3  C27   0.020
 RXP  plan-3  C28   0.020
 RXP  plan-3  C29   0.020
 RXP  plan-3  H25   0.020
 RXP  plan-3  H26   0.020
 RXP  plan-3  H27   0.020
 RXP  plan-3  H28   0.020
 RXP  plan-3  H29   0.020
 RXP  plan-4  C31   0.020
 RXP  plan-4  C32   0.020
 RXP  plan-4  C33   0.020
 RXP  plan-4  C34   0.020
 RXP  plan-4  C35   0.020
 RXP  plan-4  C36   0.020
 RXP  plan-4  C37   0.020
 RXP  plan-4  H33   0.020
 RXP  plan-4  H34   0.020
 RXP  plan-4  H35   0.020
 RXP  plan-4  H36   0.020
 RXP  plan-4  H37   0.020
 RXP  plan-5  C2    0.020
 RXP  plan-5  C3    0.020
 RXP  plan-5  C4    0.020
 RXP  plan-5  C5    0.020
 RXP  plan-5  N3    0.020
 RXP  plan-5  C6    0.020
 RXP  plan-5  C7    0.020
 RXP  plan-5  C8    0.020
 RXP  plan-5  C9    0.020
 RXP  plan-5  C10   0.020
 RXP  plan-5  H5    0.020
 RXP  plan-5  HN3   0.020
 RXP  plan-5  H7    0.020
 RXP  plan-5  H8    0.020
 RXP  plan-5  H9    0.020
 RXP  plan-5  H10   0.020
 RXP  plan-6  N1    0.020
 RXP  plan-6  C1    0.020
 RXP  plan-6  C11   0.020
 RXP  plan-6  O1    0.020
 RXP  plan-6  HN11  0.020
 RXP  plan-6  HN22  0.020
 RXP  plan-7  N2    0.020
 RXP  plan-7  C1    0.020
 RXP  plan-7  O2    0.020
 RXP  plan-7  C12   0.020
 RXP  plan-7  C20   0.020
 RXP  plan-7  HN2   0.020

