# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 10:00:00 2021
#   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  93  50  .  2021-08-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.788  40.1471  42.0285  25.7576
 RXP  N2    N  NH1   0  -0.650  42.0619  39.0824  26.1613
 RXP  C1    C  CH1   0  -0.144  40.9198  39.7472  25.5890
 RXP  C2    C  CH2   0  -0.584  39.7576  38.7480  25.4892
 RXP  C3    C  CR5   0   0.010  38.5320  39.3516  24.8961
 RXP  C4    C  CR56  0   0.023  38.3578  39.7973  23.5453
 RXP  C5    C  CR15  0  -0.073  37.3702  39.6517  25.5480
 RXP  N3    N  NR15  0  -0.687  36.4905  40.2488  24.6912
 RXP  C6    C  CR56  0   0.356  37.0626  40.3553  23.4577
 RXP  C7    C  CR16  0  -0.379  39.1681  39.7750  22.4037
 RXP  C8    C  CR16  0  -0.305  36.5633  40.8865  22.2695
 RXP  C9    C  CR16  0  -0.267  38.6771  40.3009  21.2245
 RXP  C10   C  CR16  0  -0.284  37.3866  40.8524  21.1601
 RXP  C11   C  C     0   0.530  40.4882  40.9357  26.4479
 RXP  O1    O  O     0  -0.473  40.4206  40.8509  27.6637
 RXP  O2    O  O     0  -0.490  43.3765  40.8978  26.0726
 RXP  C12   C  C     0   0.590  43.2292  39.7153  26.3475
 RXP  C13   C  CH2   0  -0.429  44.7684  39.4155  28.2886
 RXP  C14   C  CR6   0   0.142  42.0147  38.1069  30.6977
 RXP  C15   C  CR16  0  -0.321  42.2735  37.7668  32.0227
 RXP  C16   C  CR16  0  -0.241  41.2796  37.8562  32.9902
 RXP  C17   C  CR16  0  -0.274  40.0071  38.2893  32.6441
 RXP  C18   C  CR16  0  -0.245  39.7376  38.6336  31.3246
 RXP  C19   C  CR16  0  -0.313  40.7332  38.5436  30.3619
 RXP  C20   C  CH1   0  -0.388  44.3641  38.8764  26.9131
 RXP  C38   C  CH2   0  -0.450  43.6342  39.4388  29.3088
 RXP  C39   C  CH2   0  -0.512  43.0932  38.0492  29.6529
 RXP  C21   C  CH2   0  -0.733  45.5083  38.9019  25.8938
 RXP  P     P  P     0   1.283  46.8857  37.7966  26.2982
 RXP  O1P   O  O     0  -0.715  46.5116  36.5192  26.9745
 RXP  O2P   O  OH1   0  -0.753  47.8766  38.7617  27.1385
 RXP  N4    N  NH1   0  -0.666  46.9021  36.6562  23.8969
 RXP  C22   C  CH1   0  -0.340  47.7544  37.5002  24.7013
 RXP  C23   C  CH2   0  -0.543  49.1356  36.8653  24.9095
 RXP  C24   C  CR6   0   0.149  49.8722  36.7226  23.6076
 RXP  C25   C  CR16  0  -0.309  49.8219  35.5378  22.8791
 RXP  C26   C  CR16  0  -0.302  50.5972  37.7950  23.0917
 RXP  C27   C  CR16  0  -0.233  50.4904  35.4213  21.6673
 RXP  C28   C  CR16  0  -0.245  51.2684  37.6823  21.8820
 RXP  C29   C  CR16  0  -0.269  51.2195  36.4916  21.1681
 RXP  C30   C  C     0   0.748  46.2982  36.9584  22.7271
 RXP  O5    O  O     0  -0.500  45.6241  36.1785  22.0906
 RXP  O6    O  O2    0  -0.479  46.5127  38.2271  22.3677
 RXP  C31   C  CH2   0  -0.222  45.9409  38.6582  21.1385
 RXP  C32   C  CR6   0   0.059  46.6305  38.0887  19.9305
 RXP  C33   C  CR16  0  -0.281  47.9982  37.8301  19.9242
 RXP  C34   C  CR16  0  -0.242  48.6160  37.3619  18.7725
 RXP  C35   C  CR16  0  -0.267  47.8799  37.1553  17.6132
 RXP  C36   C  CR16  0  -0.244  46.5151  37.4107  17.6150
 RXP  C37   C  CR16  0  -0.301  45.8959  37.8696  18.7696
 RXP  HN11  H  HNH2  0   0.402  40.1781  42.0500  24.7533
 RXP  HN22  H  HNH2  0   0.400  39.7394  42.8223  26.2239
 RXP  HN2   H  HNH1  0   0.408  41.9829  38.1051  26.3933
 RXP  H1    H  HCH1  0   0.267  41.1747  40.0983  24.5836
 RXP  H21   H  HCH2  0   0.268  40.0984  37.8982  24.8892
 RXP  H22A  H  HCH2  0   0.265  39.5370  38.3619  26.4878
 RXP  H5    H  HCR5  0   0.283  37.1044  39.4823  26.5798
 RXP  HN3   H  HNR5  0   0.409  35.5623  40.5495  24.9359
 RXP  H7    H  HCR6  0   0.243  40.1635  39.3476  22.4403
 RXP  H8    H  HCR6  0   0.259  35.5688  41.3114  22.2159
 RXP  H9    H  HCR6  0   0.246  39.2925  40.2870  20.3342
 RXP  H10   H  HCR6  0   0.249  37.0289  41.2567  20.2220
 RXP  H131  H  HCH2  0   0.241  45.5809  38.8014  28.6845
 RXP  H132  H  HCH2  0   0.240  45.1731  40.4239  28.1708
 RXP  H15   H  HCR6  0   0.244  43.2638  37.4270  32.3031
 RXP  H16   H  HCR6  0   0.251  41.5019  37.5866  34.0149
 RXP  H17   H  HCR6  0   0.251  39.2315  38.3581  33.3957
 RXP  H18   H  HCR6  0   0.250  38.7484  38.9724  31.0436
 RXP  H19   H  HCR6  0   0.255  40.5187  38.8293  29.3383
 RXP  H20   H  HCH1  0   0.269  44.0340  37.8394  27.0175
 RXP  H381  H  HCH2  0   0.241  44.0042  39.9073  30.2244
 RXP  H382  H  HCH2  0   0.243  42.8128  40.0700  28.9572
 RXP  H391  H  HCH2  0   0.240  43.9169  37.4184  29.9991
 RXP  H392  H  HCH2  0   0.232  42.6957  37.5689  28.7545
 RXP  H211  H  HCH2  0   0.296  45.1304  38.5758  24.9211
 RXP  H212  H  HCH2  0   0.297  45.8963  39.9133  25.7546
 RXP  HOP   H  HOH1  0   0.490  48.5087  38.2850  27.6932
 RXP  HN4   H  HNH1  0   0.405  46.7487  35.7144  24.2258
 RXP  H22   H  HCH1  0   0.314  47.8791  38.4650  24.2082
 RXP  H231  H  HCH2  0   0.271  49.7153  37.4901  25.5921
 RXP  H232  H  HCH2  0   0.270  49.0206  35.8900  25.3895
 RXP  H25   H  HCR6  0   0.246  49.2649  34.6939  23.2690
 RXP  H26   H  HCR6  0   0.248  50.6425  38.7254  23.6466
 RXP  H27   H  HCR6  0   0.253  50.4459  34.4913  21.1150
 RXP  H28   H  HCR6  0   0.254  51.8336  38.5221  21.4983
 RXP  H29   H  HCR6  0   0.256  51.7479  36.3990  20.2278
 RXP  H311  H  HCH2  0   0.252  44.8716  38.4388  21.1102
 RXP  H312  H  HCH2  0   0.270  46.0515  39.7430  21.1572
 RXP  H33   H  HCR6  0   0.259  48.5939  37.9784  20.8171
 RXP  H34   H  HCR6  0   0.251  49.6790  37.1603  18.7845
 RXP  H35   H  HCR6  0   0.255  48.3652  36.7924  16.7165
 RXP  H36   H  HCR6  0   0.256  45.9285  37.2424  16.7209
 RXP  H37   H  HCR6  0   0.251  44.8278  38.0542  18.7680

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    1.337  0.020  1.337
 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    1.341  0.020  1.341
 RXP  N2   HN2   single    0.860  0.020  1.020
 RXP  C1   C2    single    1.536  0.020  1.536
 RXP  C1   C11   single    1.529  0.020  1.529
 RXP  C1   H1    single    0.970  0.020  1.090
 RXP  C2   C3    single    1.489  0.020  1.489
 RXP  C2   H21   single    0.970  0.020  1.090
 RXP  C2   H22A  single    0.970  0.020  1.090
 RXP  C3   C4    aromatic  1.433  0.020  1.433
 RXP  C3   C5    aromatic  1.366  0.020  1.366
 RXP  C4   C6    aromatic  1.413  0.020  1.413
 RXP  C4   C7    aromatic  1.400  0.020  1.400
 RXP  C5   N3    aromatic  1.365  0.020  1.365
 RXP  C5   H5    single    0.930  0.020  1.080
 RXP  N3   C6    aromatic  1.364  0.020  1.364
 RXP  N3   HN3   single    0.860  0.020  1.020
 RXP  C6   C8    aromatic  1.394  0.020  1.394
 RXP  C7   C9    aromatic  1.381  0.020  1.381
 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    1.221  0.020  1.221
 RXP  O2   C12   double    1.223  0.020  1.223
 RXP  C12  C20   single    1.520  0.020  1.520
 RXP  C13  C20   single    1.532  0.020  1.532
 RXP  C13  C38   single    1.526  0.020  1.526
 RXP  C13  H131  single    0.970  0.020  1.090
 RXP  C13  H132  single    0.970  0.020  1.090
 RXP  C14  C15   aromatic  1.392  0.020  1.392
 RXP  C14  C19   aromatic  1.395  0.020  1.395
 RXP  C14  C39   single    1.503  0.020  1.503
 RXP  C15  C16   aromatic  1.390  0.020  1.390
 RXP  C15  H15   single    0.930  0.020  1.080
 RXP  C16  C17   aromatic  1.388  0.020  1.388
 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    1.533  0.020  1.533
 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    1.812  0.020  1.812
 RXP  C21  H211  single    0.970  0.020  1.090
 RXP  C21  H212  single    0.970  0.020  1.090
 RXP  P    O1P   double    1.493  0.020  1.493
 RXP  P    O2P   single    1.618  0.020  1.618
 RXP  P    C22   single    1.842  0.020  1.842
 RXP  O2P  HOP   single    0.850  0.020  0.980
 RXP  N4   C22   single    1.444  0.020  1.444
 RXP  N4   C30   single    1.351  0.020  1.351
 RXP  N4   HN4   single    0.860  0.020  1.020
 RXP  C22  C23   single    1.534  0.020  1.534
 RXP  C22  H22   single    0.970  0.020  1.090
 RXP  C23  C24   single    1.503  0.020  1.503
 RXP  C23  H231  single    0.970  0.020  1.090
 RXP  C23  H232  single    0.970  0.020  1.090
 RXP  C24  C25   aromatic  1.392  0.020  1.392
 RXP  C24  C26   aromatic  1.393  0.020  1.393
 RXP  C25  C27   aromatic  1.389  0.020  1.389
 RXP  C25  H25   single    0.930  0.020  1.080
 RXP  C26  C28   aromatic  1.388  0.020  1.388
 RXP  C26  H26   single    0.930  0.020  1.080
 RXP  C27  C29   aromatic  1.388  0.020  1.388
 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    1.212  0.020  1.212
 RXP  C30  O6    single    1.336  0.020  1.336
 RXP  O6   C31   single    1.423  0.020  1.423
 RXP  C31  C32   single    1.503  0.020  1.503
 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  1.391  0.020  1.391
 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  117.29  3.000
 RXP  HN22  N1   C11   120.58  3.000
 RXP  HN11  N1   C11   121.71  3.000
 RXP  HN2   N2   C12   119.61  3.000
 RXP  HN2   N2   C1    118.50  3.000
 RXP  C12   N2   C1    121.85  3.000
 RXP  H1    C1   C11   109.41  3.000
 RXP  H1    C1   C2    108.97  3.000
 RXP  C11   C1   C2    109.19  3.000
 RXP  H1    C1   N2    109.17  3.000
 RXP  C11   C1   N2    111.07  3.000
 RXP  C2    C1   N2    109.00  3.000
 RXP  H22A  C2   H21   106.82  3.000
 RXP  H22A  C2   C3    109.93  3.000
 RXP  H21   C2   C3    110.64  3.000
 RXP  H22A  C2   C1    108.85  3.000
 RXP  H21   C2   C1    107.76  3.000
 RXP  C3    C2   C1    112.64  3.000
 RXP  C5    C3   C4    106.15  3.000
 RXP  C5    C3   C2    126.80  3.000
 RXP  C4    C3   C2    126.98  3.000
 RXP  C7    C4   C6    119.09  3.000
 RXP  C7    C4   C3    133.88  3.000
 RXP  C6    C4   C3    107.02  3.000
 RXP  H5    C5   N3    120.67  3.000
 RXP  H5    C5   C3    129.17  3.000
 RXP  N3    C5   C3    110.16  3.000
 RXP  HN3   N3   C6    125.71  3.000
 RXP  HN3   N3   C5    124.93  3.000
 RXP  C6    N3   C5    109.35  3.000
 RXP  C8    C6   N3    130.57  3.000
 RXP  C8    C6   C4    122.12  3.000
 RXP  N3    C6   C4    107.31  3.000
 RXP  H7    C7   C9    120.35  3.000
 RXP  H7    C7   C4    120.68  3.000
 RXP  C9    C7   C4    118.96  3.000
 RXP  H8    C8   C10   121.14  3.000
 RXP  H8    C8   C6    121.38  3.000
 RXP  C10   C8   C6    117.48  3.000
 RXP  H9    C9   C10   119.32  3.000
 RXP  H9    C9   C7    119.68  3.000
 RXP  C10   C9   C7    121.00  3.000
 RXP  H10   C10  C9    119.34  3.000
 RXP  H10   C10  C8    119.32  3.000
 RXP  C9    C10  C8    121.34  3.000
 RXP  O1    C11  C1    121.42  3.000
 RXP  O1    C11  N1    123.85  3.000
 RXP  C1    C11  N1    114.68  3.000
 RXP  C20   C12  O2    121.82  3.000
 RXP  C20   C12  N2    116.17  3.000
 RXP  O2    C12  N2    122.01  3.000
 RXP  H132  C13  H131  106.40  3.000
 RXP  H132  C13  C38   109.47  3.000
 RXP  H131  C13  C38   108.61  3.000
 RXP  H132  C13  C20   109.00  3.000
 RXP  H131  C13  C20   108.89  3.000
 RXP  C38   C13  C20   114.18  3.000
 RXP  C39   C14  C19   120.27  3.000
 RXP  C39   C14  C15   121.26  3.000
 RXP  C19   C14  C15   118.45  3.000
 RXP  H15   C15  C16   119.56  3.000
 RXP  H15   C15  C14   119.52  3.000
 RXP  C16   C15  C14   120.92  3.000
 RXP  H16   C16  C17   120.13  3.000
 RXP  H16   C16  C15   119.74  3.000
 RXP  C17   C16  C15   120.13  3.000
 RXP  H17   C17  C18   120.30  3.000
 RXP  H17   C17  C16   120.24  3.000
 RXP  C18   C17  C16   119.45  3.000
 RXP  H18   C18  C19   119.72  3.000
 RXP  H18   C18  C17   120.06  3.000
 RXP  C19   C18  C17   120.22  3.000
 RXP  H19   C19  C18   119.73  3.000
 RXP  H19   C19  C14   119.44  3.000
 RXP  C18   C19  C14   120.83  3.000
 RXP  H20   C20  C21   107.74  3.000
 RXP  H20   C20  C13   109.13  3.000
 RXP  C21   C20  C13   113.22  3.000
 RXP  H20   C20  C12   109.48  3.000
 RXP  C21   C20  C12   107.50  3.000
 RXP  C13   C20  C12   109.69  3.000
 RXP  H382  C38  H381  106.02  3.000
 RXP  H382  C38  C39   109.32  3.000
 RXP  H381  C38  C39   108.69  3.000
 RXP  H382  C38  C13   110.62  3.000
 RXP  H381  C38  C13   108.36  3.000
 RXP  C39   C38  C13   113.53  3.000
 RXP  H392  C39  H391  106.29  3.000
 RXP  H392  C39  C38   110.03  3.000
 RXP  H391  C39  C38   109.19  3.000
 RXP  H392  C39  C14   109.10  3.000
 RXP  H391  C39  C14   110.03  3.000
 RXP  C38   C39  C14   112.03  3.000
 RXP  H212  C21  H211  106.59  3.000
 RXP  H212  C21  P     108.87  3.000
 RXP  H211  C21  P     106.22  3.000
 RXP  H212  C21  C20   111.43  3.000
 RXP  H211  C21  C20   109.19  3.000
 RXP  P     C21  C20   114.14  3.000
 RXP  C22   P    O2P   104.91  3.000
 RXP  C22   P    O1P   111.92  3.000
 RXP  O2P   P    O1P   115.37  3.000
 RXP  C22   P    C21   105.26  3.000
 RXP  O2P   P    C21   102.56  3.000
 RXP  O1P   P    C21   115.63  3.000
 RXP  HOP   O2P  P     113.84  3.000
 RXP  HN4   N4   C30   115.03  3.000
 RXP  HN4   N4   C22   116.96  3.000
 RXP  C30   N4   C22   127.99  3.000
 RXP  H22   C22  C23   108.94  3.000
 RXP  H22   C22  N4    109.42  3.000
 RXP  C23   C22  N4    111.41  3.000
 RXP  H22   C22  P     107.68  3.000
 RXP  C23   C22  P     111.93  3.000
 RXP  N4    C22  P     107.37  3.000
 RXP  H232  C23  H231  106.97  3.000
 RXP  H232  C23  C24   110.32  3.000
 RXP  H231  C23  C24   109.62  3.000
 RXP  H232  C23  C22   109.52  3.000
 RXP  H231  C23  C22   109.02  3.000
 RXP  C24   C23  C22   111.29  3.000
 RXP  C26   C24  C25   118.70  3.000
 RXP  C26   C24  C23   120.18  3.000
 RXP  C25   C24  C23   121.11  3.000
 RXP  H25   C25  C27   119.73  3.000
 RXP  H25   C25  C24   119.55  3.000
 RXP  C27   C25  C24   120.71  3.000
 RXP  H26   C26  C28   119.70  3.000
 RXP  H26   C26  C24   119.51  3.000
 RXP  C28   C26  C24   120.78  3.000
 RXP  H27   C27  C29   120.03  3.000
 RXP  H27   C27  C25   119.83  3.000
 RXP  C29   C27  C25   120.14  3.000
 RXP  H28   C28  C29   120.07  3.000
 RXP  H28   C28  C26   119.90  3.000
 RXP  C29   C28  C26   120.03  3.000
 RXP  H29   C29  C28   120.17  3.000
 RXP  H29   C29  C27   120.19  3.000
 RXP  C28   C29  C27   119.64  3.000
 RXP  O6    C30  O5    124.01  3.000
 RXP  O6    C30  N4    111.94  3.000
 RXP  O5    C30  N4    124.04  3.000
 RXP  C31   O6   C30   117.11  3.000
 RXP  H312  C31  H311  107.43  3.000
 RXP  H312  C31  C32   110.13  3.000
 RXP  H311  C31  C32   110.63  3.000
 RXP  H312  C31  O6    104.23  3.000
 RXP  H311  C31  O6    110.80  3.000
 RXP  C32   C31  O6    113.28  3.000
 RXP  C37   C32  C33   119.07  3.000
 RXP  C37   C32  C31   119.21  3.000
 RXP  C33   C32  C31   121.66  3.000
 RXP  H33   C33  C34   119.02  3.000
 RXP  H33   C33  C32   120.74  3.000
 RXP  C34   C33  C32   120.25  3.000
 RXP  H34   C34  C35   120.15  3.000
 RXP  H34   C34  C33   119.40  3.000
 RXP  C35   C34  C33   120.46  3.000
 RXP  H35   C35  C36   120.23  3.000
 RXP  H35   C35  C34   120.26  3.000
 RXP  C36   C35  C34   119.51  3.000
 RXP  H36   C36  C37   119.78  3.000
 RXP  H36   C36  C35   120.20  3.000
 RXP  C37   C36  C35   120.02  3.000
 RXP  H37   C37  C36   119.64  3.000
 RXP  H37   C37  C32   119.65  3.000
 RXP  C36   C37  C32   120.70  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_66  O2    C12  N2   C1      0.00   0.0  0
 RXP  CONST_67  C20   C12  N2   C1    180.00   0.0  0
 RXP  CONST_68  HN11  N1   C11  C1      0.00   0.0  0
 RXP  CONST_69  HN22  N1   C11  C1    180.00   0.0  0
 RXP  CONST_70  HN2   N2   C12  O2    180.00   0.0  0
 RXP  Var_01    C4    C3   C2   C1     67.64  30.0  2
 RXP  Var_02    C38   C39  C14  C15  -102.79  30.0  2
 RXP  Var_03    C25   C24  C23  C22   -94.40  30.0  2
 RXP  Var_04    C33   C32  C31  O6    -33.14  30.0  2
 RXP  Var_05    C14   C39  C38  C13   177.83  30.0  3
 RXP  Var_06    C32   C31  O6   C30   -72.19  30.0  3
 RXP  Var_07    C39   C38  C13  C20    63.40  30.0  3
 RXP  Var_08    O1P   P    C21  C20    34.32  30.0  3
 RXP  Var_09    O5    C30  N4   C22   177.86  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
 RXP  chir_05  P    O1P  O2P  C22  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
 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

