# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 25 22:59:15 2020
#   Inital geometry file: a 198 line input string
#   Ligand name: N-({(1S,2R)-2-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-tryptophan
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]3CCC[C@H]3[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
 RX3  RX3  N-({(1S,2R)-2-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-tryptophan  ligand  78  44  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RX3
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
 RX3  C1    C  C      0   0.783  -1.6663  -2.0839  -4.8957
 RX3  O2    O  O      0  -0.508  -1.9161  -3.2382  -4.6239
 RX3  O1    O  O2     0  -0.502  -0.5602  -1.7040  -5.5617
 RX3  C2    C  CH2    0  -0.208   0.3258  -2.7330  -5.9982
 RX3  C3    C  C      0   0.037   1.4842  -2.0755  -6.6899
 RX3  C4    C  C1     0  -0.296   2.7837  -2.4784  -6.4003
 RX3  C6    C  C1     0  -0.247   3.8649  -1.9155  -7.0672
 RX3  C8    C  C1     0  -0.266   3.6552  -0.9284  -8.0196
 RX3  C7    C  C1     0  -0.234   2.3604  -0.5118  -8.3056
 RX3  C5    C  C1     0  -0.285   1.2806  -1.0855  -7.6507
 RX3  P1    P  P      0   1.229  -3.7573   0.0241  -2.4456
 RX3  O4    O  OP    -1  -0.796  -5.1217  -0.1369  -1.8131
 RX3  C9    C  CH1    0  -0.352  -3.6998  -1.0807  -3.9376
 RX3  N1    N  NH1    0  -0.662  -2.4008  -1.0096  -4.5625
 RX3  C10   C  CH2    0  -0.527  -4.8141  -0.7063  -4.9271
 RX3  C11   C  CR6    0   0.152  -4.7838  -1.5723  -6.1524
 RX3  C12   C  CR16   0  -0.302  -5.4218  -2.8108  -6.1661
 RX3  C14   C  CR16   0  -0.242  -5.3495  -3.6373  -7.2784
 RX3  C16   C  CR16   0  -0.274  -4.6288  -3.2393  -8.3979
 RX3  C15   C  CR16   0  -0.237  -3.9881  -2.0079  -8.3964
 RX3  C13   C  CR16   0  -0.311  -4.0691  -1.1824  -7.2825
 RX3  C19   C  C      0   0.553  -1.3122   1.0437   0.1959
 RX3  O5    O  O      0  -0.519  -0.5259   0.9834   1.1374
 RX3  C18   C  CH1    0  -0.395  -2.4905   0.0886   0.0451
 RX3  C20   C  CH2    0  -0.430  -2.5331  -1.0160   1.1111
 RX3  C21   C  CH2    0  -0.435  -2.0249  -2.2681   0.4056
 RX3  C22   C  CH2    0  -0.441  -2.6539  -2.1419  -0.9770
 RX3  C17   C  CH1    0  -0.502  -2.4737  -0.6599  -1.3271
 RX3  N2    N  NH1    0  -0.637  -1.2106   1.9538  -0.7780
 RX3  C23   C  CH1    0  -0.170  -0.2937   3.0626  -0.7120
 RX3  C24   C  C      0   0.402  -0.7616   4.1770   0.2636
 RX3  O6    O  O      0  -0.619   0.0376   5.1268   0.3966
 RX3  C25   C  CH2    0  -0.582  -0.0675   3.6294  -2.1202
 RX3  C26   C  CR5    0   0.030   0.5967   2.6692  -3.0516
 RX3  C27   C  CR15   0  -0.092   0.0027   1.6417  -3.7277
 RX3  C28   C  CR56   0   0.020   1.9906   2.6033  -3.3806
 RX3  N3    N  NR15   0  -0.711   0.9318   0.9529  -4.4579
 RX3  C29   C  CR56   0   0.338   2.1592   1.5150  -4.2680
 RX3  C30   C  CR16   0  -0.378   3.1128   3.3587  -3.0189
 RX3  C31   C  CR16   0  -0.300   3.4011   1.1714  -4.7991
 RX3  C32   C  CR16   0  -0.270   4.3465   3.0218  -3.5419
 RX3  C33   C  CR16   0  -0.294   4.4885   1.9377  -4.4252
 RX3  OXT   O  OC    -1  -0.593  -1.8635   4.0414   0.8208
 RX3  H21   H  HCH2   0   0.254  -0.1966  -3.4068  -6.6831
 RX3  H22   H  HCH2   0   0.251   0.6769  -3.3255  -5.1509
 RX3  H4    H  H      0   0.258   2.9531  -3.2398  -5.6481
 RX3  H6    H  H      0   0.260   4.8701  -2.2403  -6.8324
 RX3  H8    H  H      0   0.260   4.4956  -0.4800  -8.5332
 RX3  H7    H  H      0   0.260   2.1927   0.2602  -9.0453
 RX3  H5    H  H      0   0.255   0.2767  -0.7593  -7.8936
 RX3  H9    H  HCH1   0   0.277  -3.8559  -2.1085  -3.6066
 RX3  HN1   H  HNH1   0   0.398  -2.1240  -0.1156  -4.9364
 RX3  H101  H  HCH2   0   0.256  -5.7721  -0.7982  -4.4129
 RX3  H102  H  HCH2   0   0.247  -4.7049   0.3450  -5.2085
 RX3  H12   H  HCR6   0   0.241  -5.9846  -3.1322  -5.2966
 RX3  H14   H  HCR6   0   0.249  -5.8582  -4.5932  -7.2734
 RX3  H16   H  HCR6   0   0.250  -4.5720  -3.8841  -9.2656
 RX3  H15   H  HCR6   0   0.248  -3.4265  -1.6866  -9.2646
 RX3  H13   H  HCR6   0   0.242  -3.5743  -0.2179  -7.2934
 RX3  H18   H  HCH1   0   0.264  -3.3904   0.7079   0.1300
 RX3  H17   H  HCH1   0   0.262  -1.4961  -0.5273  -1.8010
 RX3  H211  H  HCH2   0   0.216  -0.9340  -2.2471   0.3273
 RX3  H212  H  HCH2   0   0.227  -2.3004  -3.1906   0.9198
 RX3  H221  H  HCH2   0   0.234  -2.2065  -2.7970  -1.7268
 RX3  H222  H  HCH2   0   0.219  -3.7176  -2.3921  -0.9140
 RX3  HN2   H  HNH1   0   0.400  -1.9340   1.9624  -1.4943
 RX3  H23   H  HCH1   0   0.232   0.6701   2.6954  -0.3458
 RX3  H251  H  HCH2   0   0.239  -1.0296   3.9514  -2.5324
 RX3  H252  H  HCH2   0   0.248   0.5374   4.5312  -2.0232
 RX3  H27   H  HCR5   0   0.273  -1.0392   1.3591  -3.7201
 RX3  HN3   H  HNR5   0   0.398   0.7377   0.1396  -5.0185
 RX3  H30   H  HCR6   0   0.237   3.0185   4.1948  -2.3362
 RX3  H31   H  HCR6   0   0.263   3.5075   0.3378  -5.4825
 RX3  H32   H  HCR6   0   0.242   5.2204   3.6006  -3.2708
 RX3  H33   H  HCR6   0   0.244   5.4680   1.6997  -4.8200
 RX3  H201  H  HCH2   0   0.223  -3.5695  -1.1749   1.4186
 RX3  O3    O  O      0  -0.794  -3.3078   1.4169  -2.8804
 RX3  H202  H  HCH2   0   0.235  -1.9665  -0.7541   2.0034

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
 RX3  OXT  C24   deloc     1.242  0.020  1.242
 RX3  C24  O6    deloc     1.248  0.020  1.248
 RX3  C24  C23   single    1.553  0.020  1.553
 RX3  C23  C25   single    1.535  0.020  1.535
 RX3  C23  N2    single    1.440  0.020  1.440
 RX3  C23  H23   single    0.970  0.020  1.090
 RX3  C25  C26   single    1.494  0.020  1.494
 RX3  C25  H251  single    0.970  0.020  1.090
 RX3  C25  H252  single    0.970  0.020  1.090
 RX3  C26  C27   aromatic  1.366  0.020  1.366
 RX3  C26  C28   aromatic  1.434  0.020  1.434
 RX3  C28  C29   aromatic  1.414  0.020  1.414
 RX3  C28  C30   aromatic  1.400  0.020  1.400
 RX3  C30  C32   aromatic  1.382  0.020  1.382
 RX3  C30  H30   single    0.930  0.020  1.080
 RX3  C32  C33   aromatic  1.406  0.020  1.406
 RX3  C32  H32   single    0.930  0.020  1.080
 RX3  C33  C31   aromatic  1.382  0.020  1.382
 RX3  C33  H33   single    0.930  0.020  1.080
 RX3  C31  C29   aromatic  1.394  0.020  1.394
 RX3  C31  H31   single    0.930  0.020  1.080
 RX3  C29  N3    aromatic  1.363  0.020  1.363
 RX3  N3   C27   aromatic  1.368  0.020  1.368
 RX3  N3   HN3   single    0.860  0.020  1.020
 RX3  C27  H27   single    0.930  0.020  1.080
 RX3  N2   C19   single    1.337  0.020  1.337
 RX3  N2   HN2   single    0.860  0.020  1.020
 RX3  C19  O5    double    1.228  0.020  1.228
 RX3  C19  C18   single    1.524  0.020  1.524
 RX3  C18  C20   single    1.536  0.020  1.536
 RX3  C18  C17   single    1.563  0.020  1.563
 RX3  C18  H18   single    0.970  0.020  1.090
 RX3  C20  C21   single    1.524  0.020  1.524
 RX3  C20  H201  single    0.970  0.020  1.090
 RX3  C20  H202  single    0.970  0.020  1.090
 RX3  C21  C22   single    1.524  0.020  1.524
 RX3  C21  H211  single    0.970  0.020  1.090
 RX3  C21  H212  single    0.970  0.020  1.090
 RX3  C22  C17   single    1.533  0.020  1.533
 RX3  C22  H221  single    0.970  0.020  1.090
 RX3  C22  H222  single    0.970  0.020  1.090
 RX3  C17  P1    single    1.835  0.020  1.835
 RX3  C17  H17   single    0.970  0.020  1.090
 RX3  P1   O3    deloc     1.527  0.020  1.527
 RX3  P1   O4    deloc     1.512  0.020  1.512
 RX3  P1   C9    single    1.857  0.020  1.857
 RX3  C9   C10   single    1.537  0.020  1.537
 RX3  C9   N1    single    1.443  0.020  1.443
 RX3  C9   H9    single    0.970  0.020  1.090
 RX3  C10  C11   single    1.501  0.020  1.501
 RX3  C10  H101  single    0.970  0.020  1.090
 RX3  C10  H102  single    0.970  0.020  1.090
 RX3  C11  C12   aromatic  1.393  0.020  1.393
 RX3  C11  C13   aromatic  1.393  0.020  1.393
 RX3  C13  C15   aromatic  1.389  0.020  1.389
 RX3  C13  H13   single    0.930  0.020  1.080
 RX3  C15  C16   aromatic  1.388  0.020  1.388
 RX3  C15  H15   single    0.930  0.020  1.080
 RX3  C16  C14   aromatic  1.390  0.020  1.390
 RX3  C16  H16   single    0.930  0.020  1.080
 RX3  C14  C12   aromatic  1.388  0.020  1.388
 RX3  C14  H14   single    0.930  0.020  1.080
 RX3  C12  H12   single    0.930  0.020  1.080
 RX3  N1   C1    single    1.343  0.020  1.343
 RX3  N1   HN1   single    0.860  0.020  1.020
 RX3  C1   O2    double    1.212  0.020  1.212
 RX3  C1   O1    single    1.346  0.020  1.346
 RX3  O1   C2    single    1.426  0.020  1.426
 RX3  C2   C3    single    1.501  0.020  1.501
 RX3  C2   H21   single    0.970  0.020  1.090
 RX3  C2   H22   single    0.970  0.020  1.090
 RX3  C3   C4    aromatic  1.391  0.020  1.391
 RX3  C3   C5    aromatic  1.395  0.020  1.395
 RX3  C4   C6    aromatic  1.389  0.020  1.389
 RX3  C4   H4    single    0.930  0.020  1.080
 RX3  C5   C7    aromatic  1.387  0.020  1.387
 RX3  C5   H5    single    0.930  0.020  1.080
 RX3  C7   C8    aromatic  1.390  0.020  1.390
 RX3  C7   H7    single    0.930  0.020  1.080
 RX3  C8   C6    aromatic  1.388  0.020  1.388
 RX3  C8   H8    single    0.930  0.020  1.080
 RX3  C6   H6    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
 RX3  N1    C1   O1    110.26  3.000
 RX3  O1    C1   O2    123.32  3.000
 RX3  N1    C1   O2    126.40  3.000
 RX3  C2    O1   C1    117.28  3.000
 RX3  H22   C2   H21   107.77  3.000
 RX3  H22   C2   C3    110.32  3.000
 RX3  H21   C2   C3    110.49  3.000
 RX3  H22   C2   O1    110.72  3.000
 RX3  H21   C2   O1    109.84  3.000
 RX3  C3    C2   O1    107.73  3.000
 RX3  C5    C3   C4    119.05  3.000
 RX3  C5    C3   C2    121.05  3.000
 RX3  C4    C3   C2    119.88  3.000
 RX3  H4    C4   C6    119.75  3.000
 RX3  H4    C4   C3    119.61  3.000
 RX3  C6    C4   C3    120.64  3.000
 RX3  H6    C6   C8    120.19  3.000
 RX3  H6    C6   C4    119.81  3.000
 RX3  C8    C6   C4    120.00  3.000
 RX3  H8    C8   C7    120.10  3.000
 RX3  H8    C8   C6    120.21  3.000
 RX3  C7    C8   C6    119.69  3.000
 RX3  H7    C7   C5    119.80  3.000
 RX3  H7    C7   C8    119.93  3.000
 RX3  C5    C7   C8    120.27  3.000
 RX3  H5    C5   C7    119.41  3.000
 RX3  H5    C5   C3    120.24  3.000
 RX3  C7    C5   C3    120.34  3.000
 RX3  C17   P1   C9    104.26  3.000
 RX3  C9    P1   O4    107.49  3.000
 RX3  C17   P1   O4    109.66  3.000
 RX3  C9    P1   O3    107.74  3.000
 RX3  O4    P1   O3    118.80  3.000
 RX3  C17   P1   O3    107.92  3.000
 RX3  H9    C9   C10   108.73  3.000
 RX3  H9    C9   N1    107.85  3.000
 RX3  C10   C9   N1    111.21  3.000
 RX3  H9    C9   P1    108.19  3.000
 RX3  N1    C9   P1    110.27  3.000
 RX3  C10   C9   P1    110.48  3.000
 RX3  HN1   N1   C9    116.84  3.000
 RX3  HN1   N1   C1    117.85  3.000
 RX3  C9    N1   C1    124.06  3.000
 RX3  H102  C10  H101  106.84  3.000
 RX3  H102  C10  C11   110.03  3.000
 RX3  H101  C10  C11   110.73  3.000
 RX3  H102  C10  C9    109.11  3.000
 RX3  H101  C10  C9    108.22  3.000
 RX3  C11   C10  C9    111.75  3.000
 RX3  C13   C11  C12   118.41  3.000
 RX3  C13   C11  C10   120.75  3.000
 RX3  C12   C11  C10   120.78  3.000
 RX3  H12   C12  C14   119.56  3.000
 RX3  H12   C12  C11   119.55  3.000
 RX3  C14   C12  C11   120.90  3.000
 RX3  H14   C14  C16   120.01  3.000
 RX3  H14   C14  C12   119.84  3.000
 RX3  C16   C14  C12   120.15  3.000
 RX3  H16   C16  C15   120.33  3.000
 RX3  H16   C16  C14   120.16  3.000
 RX3  C15   C16  C14   119.51  3.000
 RX3  H15   C15  C13   119.80  3.000
 RX3  H15   C15  C16   120.12  3.000
 RX3  C13   C15  C16   120.08  3.000
 RX3  H13   C13  C15   119.62  3.000
 RX3  H13   C13  C11   119.43  3.000
 RX3  C15   C13  C11   120.95  3.000
 RX3  N2    C19  C18   114.41  3.000
 RX3  C18   C19  O5    122.69  3.000
 RX3  N2    C19  O5    122.91  3.000
 RX3  H18   C18  C17   110.33  3.000
 RX3  H18   C18  C20   109.27  3.000
 RX3  C17   C18  C20   105.38  3.000
 RX3  H18   C18  C19   105.85  3.000
 RX3  C17   C18  C19   112.25  3.000
 RX3  C20   C18  C19   113.79  3.000
 RX3  H202  C20  H201  107.33  3.000
 RX3  H202  C20  C21   113.78  3.000
 RX3  H201  C20  C21   109.08  3.000
 RX3  H202  C20  C18   112.42  3.000
 RX3  H201  C20  C18   109.04  3.000
 RX3  C21   C20  C18   105.09  3.000
 RX3  H212  C21  H211  107.56  3.000
 RX3  H212  C21  C22   113.15  3.000
 RX3  H211  C21  C22   110.18  3.000
 RX3  H212  C21  C20   113.09  3.000
 RX3  H211  C21  C20   110.48  3.000
 RX3  C22   C21  C20   102.37  3.000
 RX3  H222  C22  H221  107.50  3.000
 RX3  H222  C22  C17   110.38  3.000
 RX3  H221  C22  C17   112.03  3.000
 RX3  H222  C22  C21   109.26  3.000
 RX3  H221  C22  C21   113.85  3.000
 RX3  C17   C22  C21   103.81  3.000
 RX3  H17   C17  C22   108.72  3.000
 RX3  H17   C17  C18   109.37  3.000
 RX3  C22   C17  C18   105.14  3.000
 RX3  H17   C17  P1    108.41  3.000
 RX3  C22   C17  P1    114.66  3.000
 RX3  C18   C17  P1    110.43  3.000
 RX3  HN2   N2   C23   118.56  3.000
 RX3  HN2   N2   C19   117.67  3.000
 RX3  C23   N2   C19   122.62  3.000
 RX3  H23   C23  C25   107.53  3.000
 RX3  H23   C23  C24   107.20  3.000
 RX3  C25   C23  C24   110.84  3.000
 RX3  H23   C23  N2    108.52  3.000
 RX3  C25   C23  N2    109.64  3.000
 RX3  C24   C23  N2    112.92  3.000
 RX3  OXT   C24  O6    127.09  3.000
 RX3  O6    C24  C23   114.84  3.000
 RX3  OXT   C24  C23   118.07  3.000
 RX3  H252  C25  H251  106.12  3.000
 RX3  H252  C25  C26   109.91  3.000
 RX3  H251  C25  C26   110.19  3.000
 RX3  H252  C25  C23   107.80  3.000
 RX3  H251  C25  C23   108.94  3.000
 RX3  C26   C25  C23   113.59  3.000
 RX3  C28   C26  C27   105.94  3.000
 RX3  C28   C26  C25   127.23  3.000
 RX3  C27   C26  C25   126.79  3.000
 RX3  H27   C27  N3    121.84  3.000
 RX3  H27   C27  C26   127.81  3.000
 RX3  N3    C27  C26   110.34  3.000
 RX3  C30   C28  C29   118.79  3.000
 RX3  C30   C28  C26   134.04  3.000
 RX3  C29   C28  C26   107.17  3.000
 RX3  HN3   N3   C29   125.75  3.000
 RX3  HN3   N3   C27   124.97  3.000
 RX3  C29   N3   C27   109.25  3.000
 RX3  C31   C29  N3    130.36  3.000
 RX3  N3    C29  C28   107.29  3.000
 RX3  C31   C29  C28   122.35  3.000
 RX3  H30   C30  C32   120.29  3.000
 RX3  H30   C30  C28   120.61  3.000
 RX3  C32   C30  C28   119.10  3.000
 RX3  H31   C31  C33   121.35  3.000
 RX3  H31   C31  C29   121.17  3.000
 RX3  C33   C31  C29   117.48  3.000
 RX3  H32   C32  C33   119.22  3.000
 RX3  H32   C32  C30   119.70  3.000
 RX3  C33   C32  C30   121.07  3.000
 RX3  H33   C33  C32   119.35  3.000
 RX3  H33   C33  C31   119.43  3.000
 RX3  C32   C33  C31   121.22  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
 RX3  CONST_01  C8   C6   C4   C3      0.00   0.0  0
 RX3  CONST_02  C8   C7   C5   C3      0.00   0.0  0
 RX3  CONST_03  C7   C5   C3   C4      0.00   0.0  0
 RX3  CONST_04  C7   C8   C6   C4      0.00   0.0  0
 RX3  CONST_05  C5   C3   C4   C6      0.00   0.0  0
 RX3  CONST_06  C5   C7   C8   C6      0.00   0.0  0
 RX3  CONST_07  C16  C14  C12  C11     0.00   0.0  0
 RX3  CONST_08  C16  C15  C13  C11     0.00   0.0  0
 RX3  CONST_09  C15  C13  C11  C12     0.00   0.0  0
 RX3  CONST_10  C15  C16  C14  C12     0.00   0.0  0
 RX3  CONST_11  C13  C15  C16  C14     0.00   0.0  0
 RX3  CONST_12  C13  C11  C12  C14     0.00   0.0  0
 RX3  CONST_13  C29  N3   C27  C26     0.00   0.0  0
 RX3  CONST_14  C31  C29  C28  C26   180.00   0.0  0
 RX3  CONST_15  N3   C29  C28  C26     0.00   0.0  0
 RX3  CONST_16  C32  C30  C28  C26   180.00   0.0  0
 RX3  CONST_17  C29  C28  C26  C27     0.00   0.0  0
 RX3  CONST_18  C30  C28  C26  C27   180.00   0.0  0
 RX3  CONST_19  C28  C29  N3   C27     0.00   0.0  0
 RX3  CONST_20  C31  C29  N3   C27   180.00   0.0  0
 RX3  CONST_21  N3   C27  C26  C28     0.00   0.0  0
 RX3  CONST_22  C33  C31  C29  C28     0.00   0.0  0
 RX3  CONST_23  C33  C32  C30  C28     0.00   0.0  0
 RX3  CONST_24  C30  C28  C29  N3    180.00   0.0  0
 RX3  CONST_25  C33  C31  C29  N3    180.00   0.0  0
 RX3  CONST_26  C32  C30  C28  C29     0.00   0.0  0
 RX3  CONST_27  C32  C33  C31  C29     0.00   0.0  0
 RX3  CONST_28  C31  C29  C28  C30     0.00   0.0  0
 RX3  CONST_29  C31  C33  C32  C30     0.00   0.0  0
 RX3  CONST_30  C6   C4   C3   C2    180.00   0.0  0
 RX3  CONST_31  C7   C5   C3   C2    180.00   0.0  0
 RX3  CONST_32  C14  C12  C11  C10   180.00   0.0  0
 RX3  CONST_33  C15  C13  C11  C10   180.00   0.0  0
 RX3  CONST_34  N3   C27  C26  C25   180.00   0.0  0
 RX3  CONST_35  C29  C28  C26  C25   180.00   0.0  0
 RX3  CONST_36  C30  C28  C26  C25     0.00   0.0  0
 RX3  CONST_37  H6   C6   C4   C3    180.00   0.0  0
 RX3  CONST_38  H7   C7   C5   C3    180.00   0.0  0
 RX3  CONST_39  H5   C5   C3   C4    180.00   0.0  0
 RX3  CONST_40  H8   C8   C6   C4    180.00   0.0  0
 RX3  CONST_41  H4   C4   C6   C8    180.00   0.0  0
 RX3  CONST_42  H14  C14  C12  C11   180.00   0.0  0
 RX3  CONST_43  H15  C15  C13  C11   180.00   0.0  0
 RX3  CONST_44  H13  C13  C11  C12   180.00   0.0  0
 RX3  CONST_45  H16  C16  C14  C12   180.00   0.0  0
 RX3  CONST_46  H12  C12  C14  C16   180.00   0.0  0
 RX3  CONST_47  HN3  N3   C27  C26   180.00   0.0  0
 RX3  CONST_48  H30  C30  C28  C26     0.00   0.0  0
 RX3  CONST_49  H27  C27  C26  C28   180.00   0.0  0
 RX3  CONST_50  H31  C31  C29  C28   180.00   0.0  0
 RX3  CONST_51  H32  C32  C30  C28   180.00   0.0  0
 RX3  CONST_52  H33  C33  C31  C29   180.00   0.0  0
 RX3  CONST_53  C23  N2   C19  C18   180.00   0.0  0
 RX3  CONST_54  HN2  N2   C19  C18     0.00   0.0  0
 RX3  CONST_55  C23  N2   C19  O5      0.00   0.0  0
 RX3  Var_01    C22  C21  C20  C18   -38.94  30.0  1
 RX3  Var_02    C17  C22  C21  C20    42.43  30.0  1
 RX3  Var_03    C4   C3   C2   O1    134.02  30.0  2
 RX3  Var_04    C12  C11  C10  C9     85.13  30.0  2
 RX3  Var_05    C27  C26  C25  C23    80.00  30.0  2
 RX3  Var_06    C3   C2   O1   C1   -179.14  30.0  3
 RX3  Var_07    C9   N1   C1   O2     -6.94  30.0  2
 RX3  Var_08    N1   C1   O1   C2   -179.51  30.0  1

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
 RX3  chir_02  C9   P1   C10  N1   negativ
 RX3  chir_03  C18  C17  C20  C19  negativ
 RX3  chir_04  C17  P1   C18  C22  negativ
 RX3  chir_05  C23  N2   C25  C24  negativ

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
 RX3  plan-1  C2   0.020
 RX3  plan-1  C3   0.020
 RX3  plan-1  C4   0.020
 RX3  plan-1  C6   0.020
 RX3  plan-1  C8   0.020
 RX3  plan-1  C7   0.020
 RX3  plan-1  C5   0.020
 RX3  plan-1  H4   0.020
 RX3  plan-1  H6   0.020
 RX3  plan-1  H8   0.020
 RX3  plan-1  H7   0.020
 RX3  plan-1  H5   0.020
 RX3  plan-2  C10  0.020
 RX3  plan-2  C11  0.020
 RX3  plan-2  C12  0.020
 RX3  plan-2  C14  0.020
 RX3  plan-2  C16  0.020
 RX3  plan-2  C15  0.020
 RX3  plan-2  C13  0.020
 RX3  plan-2  H12  0.020
 RX3  plan-2  H14  0.020
 RX3  plan-2  H16  0.020
 RX3  plan-2  H15  0.020
 RX3  plan-2  H13  0.020
 RX3  plan-3  C25  0.020
 RX3  plan-3  C26  0.020
 RX3  plan-3  C27  0.020
 RX3  plan-3  C28  0.020
 RX3  plan-3  N3   0.020
 RX3  plan-3  C29  0.020
 RX3  plan-3  C30  0.020
 RX3  plan-3  C31  0.020
 RX3  plan-3  C32  0.020
 RX3  plan-3  C33  0.020
 RX3  plan-3  H27  0.020
 RX3  plan-3  HN3  0.020
 RX3  plan-3  H30  0.020
 RX3  plan-3  H31  0.020
 RX3  plan-3  H32  0.020
 RX3  plan-3  H33  0.020
 RX3  plan-4  C19  0.020
 RX3  plan-4  O5   0.020
 RX3  plan-4  C18  0.020
 RX3  plan-4  N2   0.020
 RX3  plan-4  C23  0.020
 RX3  plan-4  HN2  0.020
 RX3  plan-5  C23  0.020
 RX3  plan-5  C24  0.020
 RX3  plan-5  O6   0.020
 RX3  plan-5  OXT  0.020
 RX3  plan-6  C1   0.020
 RX3  plan-6  O2   0.020
 RX3  plan-6  O1   0.020
 RX3  plan-6  N1   0.020

