# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  4 13:19:05 2021
#   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  80  44  .  2021-08-23  2022-11-17
;
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   0.774  42.5457  37.6009  49.7190
 RX3  O2    O  O     0  -0.501  43.1569  36.8976  50.4924
 RX3  O1    O  O2    0  -0.478  42.5986  38.9346  49.7121
 RX3  C2    C  CH2   0  -0.237  43.3345  39.5627  50.7657
 RX3  C3    C  CR6   0   0.075  42.9703  41.0168  50.7574
 RX3  C4    C  CR16  0  -0.304  43.9285  41.9911  50.5065
 RX3  C6    C  CR16  0  -0.240  43.5856  43.3385  50.5168
 RX3  C8    C  CR16  0  -0.263  42.2764  43.7195  50.7708
 RX3  C7    C  CR16  0  -0.243  41.3107  42.7496  51.0189
 RX3  C5    C  CR16  0  -0.278  41.6568  41.4077  51.0143
 RX3  P1    P  P     0   1.296  41.4585  35.1989  46.9611
 RX3  O4    O  OH1   0  -0.759  43.0687  35.1248  46.8309
 RX3  C9    C  CH1   0  -0.338  41.2749  35.7946  48.6842
 RX3  N1    N  NH1   0  -0.661  41.7384  37.1563  48.7282
 RX3  C10   C  CH2   0  -0.551  39.8201  35.6690  49.1711
 RX3  C11   C  CR6   0   0.145  39.6634  36.2781  50.5357
 RX3  C12   C  CR16  0  -0.311  39.2169  37.5881  50.6847
 RX3  C14   C  CR16  0  -0.239  39.1310  38.1698  51.9431
 RX3  C16   C  CR16  0  -0.268  39.4921  37.4453  53.0707
 RX3  C15   C  CR16  0  -0.240  39.9355  36.1359  52.9327
 RX3  C13   C  CR16  0  -0.286  40.0222  35.5603  51.6737
 RX3  C19   C  C     0   0.599  40.3648  33.2252  44.4422
 RX3  O5    O  O     0  -0.489  39.1460  33.1664  44.5010
 RX3  C18   C  CR15  0  -0.404  41.2421  32.7788  45.5927
 RX3  C20   C  CH2   0  -0.428  41.0834  31.2734  45.9174
 RX3  C21   C  CH2   0  -0.443  41.0977  31.1622  47.4555
 RX3  C22   C  CH2   0  -0.449  41.4959  32.5476  47.9679
 RX3  C17   C  CR15  0  -0.541  40.8940  33.4789  46.9153
 RX3  N2    N  NH1   0  -0.632  41.0319  33.6680  43.3630
 RX3  C23   C  CH1   0  -0.221  40.4046  34.0751  42.1379
 RX3  C24   C  C     0   0.558  40.4447  32.9910  41.0676
 RX3  O6    O  O     0  -0.442  40.2049  33.2084  39.9062
 RX3  C25   C  CH2   0  -0.525  41.0034  35.3886  41.6161
 RX3  C26   C  CR5   0  -0.037  42.4918  35.3416  41.4860
 RX3  C27   C  CR15  0  -0.063  43.2298  34.8104  40.4624
 RX3  C28   C  CR56  0   0.020  43.4407  35.8114  42.4521
 RX3  N3    N  NR15  0  -0.683  44.5622  34.9177  40.7399
 RX3  C29   C  CR56  0   0.359  44.7283  35.5278  41.9465
 RX3  C30   C  CR16  0  -0.407  43.3206  36.4687  43.6832
 RX3  C31   C  CR16  0  -0.300  45.8900  35.8684  42.6405
 RX3  C32   C  CR16  0  -0.314  44.4705  36.8193  44.3672
 RX3  C33   C  CR16  0  -0.277  45.7435  36.5129  43.8521
 RX3  OXT   O  OH1   0  -0.575  40.7260  31.7929  41.5484
 RX3  H21   H  HCH2  0   0.249  43.0710  39.1104  51.7244
 RX3  H22   H  HCH2  0   0.252  44.4075  39.4266  50.6132
 RX3  H4    H  HCR6  0   0.257  44.9512  41.6989  50.3006
 RX3  H6    H  HCR6  0   0.258  44.3420  44.0878  50.3225
 RX3  H8    H  HCR6  0   0.258  42.0073  44.7678  50.7786
 RX3  H7    H  HCR6  0   0.258  40.2884  43.0416  51.2213
 RX3  H5    H  HCR6  0   0.249  40.9008  40.6570  51.2149
 RX3  HO4   H  HOH1  0   0.486  43.4080  35.3147  45.9427
 RX3  H9    H  HCH1  0   0.308  41.9214  35.1934  49.3261
 RX3  HN1   H  HNH1  0   0.401  41.2087  37.8416  48.2097
 RX3  H101  H  HCH2  0   0.270  39.1507  36.1604  48.4602
 RX3  H102  H  HCH2  0   0.271  39.5375  34.6134  49.1948
 RX3  H12   H  HCR6  0   0.248  38.9265  38.1583  49.8096
 RX3  H14   H  HCR6  0   0.252  38.7760  39.1880  52.0434
 RX3  H16   H  HCR6  0   0.254  39.4209  37.8955  54.0524
 RX3  H15   H  HCR6  0   0.253  40.2123  35.5626  53.8082
 RX3  H13   H  HCR6  0   0.245  40.3721  34.5387  51.5737
 RX3  H18   H  HCR5  0   0.268  42.2945  32.9660  45.3568
 RX3  H202  H  HCH2  0   0.250  41.8925  30.7079  45.4570
 RX3  H17   H  HCR5  0   0.297  39.8037  33.4958  47.0259
 RX3  H211  H  HCH2  0   0.238  40.0998  30.9147  47.8197
 RX3  H212  H  HCH2  0   0.245  41.7713  30.3832  47.8117
 RX3  H221  H  HCH2  0   0.253  41.1254  32.7463  48.9754
 RX3  H222  H  HCH2  0   0.243  42.5832  32.6531  47.9911
 RX3  HN2   H  HNH1  0   0.407  42.0403  33.6533  43.3793
 RX3  H23   H  HCH1  0   0.314  39.3432  34.2421  42.3447
 RX3  H251  H  HCH2  0   0.267  40.7191  36.1774  42.3144
 RX3  H252  H  HCH2  0   0.270  40.5301  35.6361  40.6662
 RX3  H27   H  HCR5  0   0.284  42.9011  34.3641  39.5372
 RX3  HN3   H  HNR5  0   0.412  45.3019  34.6130  40.1290
 RX3  H30   H  HCR6  0   0.273  42.3451  36.7114  44.0862
 RX3  H31   H  HCR6  0   0.263  46.8706  35.6430  42.2411
 RX3  H32   H  HCR6  0   0.265  44.3984  37.3641  45.3012
 RX3  H33   H  HCR6  0   0.254  46.6247  36.7953  44.4132
 RX3  HOXT  H  HOH1  0   0.484  40.6937  31.1372  40.8349
 RX3  H201  H  HCH2  0   0.248  40.1490  30.8841  45.5138
 RX3  O3    O  O     0  -0.698  40.7810  36.0806  45.9624

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   single    1.321  0.020  1.321
 RX3  OXT  HOXT  single    0.850  0.020  0.980
 RX3  C24  O6    double    1.206  0.020  1.206
 RX3  C24  C23   single    1.524  0.020  1.524
 RX3  C23  C25   single    1.535  0.020  1.535
 RX3  C23  N2    single    1.435  0.020  1.435
 RX3  C23  H23   single    0.970  0.020  1.090
 RX3  C25  C26   single    1.495  0.020  1.495
 RX3  C25  H251  single    0.970  0.020  1.090
 RX3  C25  H252  single    0.970  0.020  1.090
 RX3  C26  C27   aromatic  1.369  0.020  1.369
 RX3  C26  C28   aromatic  1.433  0.020  1.433
 RX3  C28  C29   aromatic  1.412  0.020  1.412
 RX3  C28  C30   aromatic  1.401  0.020  1.401
 RX3  C30  C32   aromatic  1.383  0.020  1.383
 RX3  C30  H30   single    0.930  0.020  1.080
 RX3  C32  C33   aromatic  1.407  0.020  1.407
 RX3  C32  H32   single    0.930  0.020  1.080
 RX3  C33  C31   aromatic  1.380  0.020  1.380
 RX3  C33  H33   single    0.930  0.020  1.080
 RX3  C31  C29   aromatic  1.395  0.020  1.395
 RX3  C31  H31   single    0.930  0.020  1.080
 RX3  C29  N3    aromatic  1.362  0.020  1.362
 RX3  N3   C27   aromatic  1.365  0.020  1.365
 RX3  N3   HN3   single    0.860  0.020  1.020
 RX3  C27  H27   single    0.930  0.020  1.080
 RX3  N2   C19   single    1.344  0.020  1.344
 RX3  N2   HN2   single    0.860  0.020  1.020
 RX3  C19  O5    double    1.222  0.020  1.222
 RX3  C19  C18   single    1.514  0.020  1.514
 RX3  C18  C20   single    1.548  0.020  1.548
 RX3  C18  C17   single    1.536  0.020  1.536
 RX3  C18  H18   single    0.970  0.020  1.090
 RX3  C20  C21   single    1.542  0.020  1.542
 RX3  C20  H201  single    0.970  0.020  1.090
 RX3  C20  H202  single    0.970  0.020  1.090
 RX3  C21  C22   single    1.530  0.020  1.530
 RX3  C21  H211  single    0.970  0.020  1.090
 RX3  C21  H212  single    0.970  0.020  1.090
 RX3  C22  C17   single    1.529  0.020  1.529
 RX3  C22  H221  single    0.970  0.020  1.090
 RX3  C22  H222  single    0.970  0.020  1.090
 RX3  C17  P1    single    1.811  0.020  1.811
 RX3  C17  H17   single    0.970  0.020  1.090
 RX3  P1   O3    double    1.495  0.020  1.495
 RX3  P1   O4    single    1.617  0.020  1.617
 RX3  P1   C9    single    1.832  0.020  1.832
 RX3  O4   HO4   single    0.850  0.020  0.980
 RX3  C9   C10   single    1.539  0.020  1.539
 RX3  C9   N1    single    1.439  0.020  1.439
 RX3  C9   H9    single    0.970  0.020  1.090
 RX3  C10  C11   single    1.503  0.020  1.503
 RX3  C10  H101  single    0.970  0.020  1.090
 RX3  C10  H102  single    0.970  0.020  1.090
 RX3  C11  C12   aromatic  1.392  0.020  1.392
 RX3  C11  C13   aromatic  1.392  0.020  1.392
 RX3  C13  C15   aromatic  1.387  0.020  1.387
 RX3  C13  H13   single    0.930  0.020  1.080
 RX3  C15  C16   aromatic  1.389  0.020  1.389
 RX3  C15  H15   single    0.930  0.020  1.080
 RX3  C16  C14   aromatic  1.388  0.020  1.388
 RX3  C16  H16   single    0.930  0.020  1.080
 RX3  C14  C12   aromatic  1.389  0.020  1.389
 RX3  C14  H14   single    0.930  0.020  1.080
 RX3  C12  H12   single    0.930  0.020  1.080
 RX3  N1   C1    single    1.353  0.020  1.353
 RX3  N1   HN1   single    0.890  0.020  1.040
 RX3  C1   O2    double    1.211  0.020  1.211
 RX3  C1   O1    single    1.335  0.020  1.335
 RX3  O1   C2    single    1.430  0.020  1.430
 RX3  C2   C3    single    1.499  0.020  1.499
 RX3  C2   H21   single    0.970  0.020  1.090
 RX3  C2   H22   single    0.970  0.020  1.090
 RX3  C3   C4    aromatic  1.389  0.020  1.389
 RX3  C3   C5    aromatic  1.394  0.020  1.394
 RX3  C4   C6    aromatic  1.390  0.020  1.390
 RX3  C4   H4    single    0.930  0.020  1.080
 RX3  C5   C7    aromatic  1.386  0.020  1.386
 RX3  C5   H5    single    0.930  0.020  1.080
 RX3  C7   C8    aromatic  1.391  0.020  1.391
 RX3  C7   H7    single    0.930  0.020  1.080
 RX3  C8   C6    aromatic  1.387  0.020  1.387
 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    110.37  3.000
 RX3  O1    C1   O2    124.31  3.000
 RX3  N1    C1   O2    125.31  3.000
 RX3  C2    O1   C1    117.08  3.000
 RX3  H22   C2   H21   107.93  3.000
 RX3  H22   C2   C3    111.02  3.000
 RX3  H21   C2   C3    110.36  3.000
 RX3  H22   C2   O1    110.36  3.000
 RX3  H21   C2   O1    109.91  3.000
 RX3  C3    C2   O1    107.27  3.000
 RX3  C5    C3   C4    119.10  3.000
 RX3  C5    C3   C2    119.99  3.000
 RX3  C4    C3   C2    120.91  3.000
 RX3  H4    C4   C6    119.71  3.000
 RX3  H4    C4   C3    119.75  3.000
 RX3  C6    C4   C3    120.54  3.000
 RX3  H6    C6   C8    120.16  3.000
 RX3  H6    C6   C4    119.82  3.000
 RX3  C8    C6   C4    120.02  3.000
 RX3  H8    C8   C7    120.10  3.000
 RX3  H8    C8   C6    120.13  3.000
 RX3  C7    C8   C6    119.77  3.000
 RX3  H7    C7   C5    119.85  3.000
 RX3  H7    C7   C8    120.07  3.000
 RX3  C5    C7   C8    120.08  3.000
 RX3  H5    C5   C7    119.71  3.000
 RX3  H5    C5   C3    119.80  3.000
 RX3  C7    C5   C3    120.49  3.000
 RX3  C17   P1   C9    107.54  3.000
 RX3  C9    P1   O4    100.97  3.000
 RX3  C17   P1   O4    105.36  3.000
 RX3  C9    P1   O3    113.03  3.000
 RX3  O4    P1   O3    115.12  3.000
 RX3  C17   P1   O3    113.71  3.000
 RX3  HO4   O4   P1    114.41  3.000
 RX3  H9    C9   C10   109.20  3.000
 RX3  H9    C9   N1    108.20  3.000
 RX3  C10   C9   N1    111.84  3.000
 RX3  H9    C9   P1    108.34  3.000
 RX3  N1    C9   P1    107.70  3.000
 RX3  C10   C9   P1    111.45  3.000
 RX3  HN1   N1   C9    117.24  3.000
 RX3  HN1   N1   C1    117.78  3.000
 RX3  C9    N1   C1    121.69  3.000
 RX3  H102  C10  H101  106.86  3.000
 RX3  H102  C10  C11   110.18  3.000
 RX3  H101  C10  C11   110.15  3.000
 RX3  H102  C10  C9    109.27  3.000
 RX3  H101  C10  C9    109.65  3.000
 RX3  C11   C10  C9    110.66  3.000
 RX3  C13   C11  C12   118.71  3.000
 RX3  C13   C11  C10   120.42  3.000
 RX3  C12   C11  C10   120.81  3.000
 RX3  H12   C12  C14   119.63  3.000
 RX3  H12   C12  C11   119.64  3.000
 RX3  C14   C12  C11   120.73  3.000
 RX3  H14   C14  C16   120.05  3.000
 RX3  H14   C14  C12   119.87  3.000
 RX3  C16   C14  C12   120.08  3.000
 RX3  H16   C16  C15   120.20  3.000
 RX3  H16   C16  C14   120.17  3.000
 RX3  C15   C16  C14   119.62  3.000
 RX3  H15   C15  C13   119.89  3.000
 RX3  H15   C15  C16   120.03  3.000
 RX3  C13   C15  C16   120.08  3.000
 RX3  H13   C13  C15   119.65  3.000
 RX3  H13   C13  C11   119.57  3.000
 RX3  C15   C13  C11   120.78  3.000
 RX3  N2    C19  C18   114.82  3.000
 RX3  C18   C19  O5    121.82  3.000
 RX3  N2    C19  O5    123.36  3.000
 RX3  H18   C18  C17   108.99  3.000
 RX3  H18   C18  C20   108.06  3.000
 RX3  C17   C18  C20   103.84  3.000
 RX3  H18   C18  C19   110.05  3.000
 RX3  C17   C18  C19   112.86  3.000
 RX3  C20   C18  C19   112.75  3.000
 RX3  H202  C20  H201  107.15  3.000
 RX3  H202  C20  C21   112.16  3.000
 RX3  H201  C20  C21   110.59  3.000
 RX3  H202  C20  C18   109.88  3.000
 RX3  H201  C20  C18   110.95  3.000
 RX3  C21   C20  C18   106.17  3.000
 RX3  H212  C21  H211  107.11  3.000
 RX3  H212  C21  C22   112.15  3.000
 RX3  H211  C21  C22   109.37  3.000
 RX3  H212  C21  C20   112.54  3.000
 RX3  H211  C21  C20   109.94  3.000
 RX3  C22   C21  C20   105.73  3.000
 RX3  H222  C22  H221  107.49  3.000
 RX3  H222  C22  C17   110.34  3.000
 RX3  H221  C22  C17   113.01  3.000
 RX3  H222  C22  C21   110.71  3.000
 RX3  H221  C22  C21   112.68  3.000
 RX3  C17   C22  C21   102.62  3.000
 RX3  H17   C17  C22   109.36  3.000
 RX3  H17   C17  C18   108.62  3.000
 RX3  C22   C17  C18   103.06  3.000
 RX3  H17   C17  P1    107.03  3.000
 RX3  C22   C17  P1    116.00  3.000
 RX3  C18   C17  P1    112.58  3.000
 RX3  HN2   N2   C23   117.06  3.000
 RX3  HN2   N2   C19   118.59  3.000
 RX3  C23   N2   C19   124.19  3.000
 RX3  H23   C23  C25   108.18  3.000
 RX3  H23   C23  C24   105.48  3.000
 RX3  C25   C23  C24   111.08  3.000
 RX3  H23   C23  N2    107.82  3.000
 RX3  C25   C23  N2    111.25  3.000
 RX3  C24   C23  N2    112.72  3.000
 RX3  OXT   C24  O6    123.81  3.000
 RX3  O6    C24  C23   122.89  3.000
 RX3  OXT   C24  C23   113.27  3.000
 RX3  H252  C25  H251  106.29  3.000
 RX3  H252  C25  C26   111.33  3.000
 RX3  H251  C25  C26   109.74  3.000
 RX3  H252  C25  C23   108.74  3.000
 RX3  H251  C25  C23   107.42  3.000
 RX3  C26   C25  C23   113.02  3.000
 RX3  C28   C26  C27   105.92  3.000
 RX3  C28   C26  C25   126.17  3.000
 RX3  C27   C26  C25   127.88  3.000
 RX3  H27   C27  N3    120.29  3.000
 RX3  H27   C27  C26   129.61  3.000
 RX3  N3    C27  C26   110.10  3.000
 RX3  C30   C28  C29   119.15  3.000
 RX3  C30   C28  C26   133.59  3.000
 RX3  C29   C28  C26   107.25  3.000
 RX3  HN3   N3   C29   125.70  3.000
 RX3  HN3   N3   C27   124.76  3.000
 RX3  C29   N3   C27   109.53  3.000
 RX3  C31   C29  N3    130.64  3.000
 RX3  N3    C29  C28   107.21  3.000
 RX3  C31   C29  C28   122.14  3.000
 RX3  H30   C30  C32   120.53  3.000
 RX3  H30   C30  C28   120.63  3.000
 RX3  C32   C30  C28   118.84  3.000
 RX3  H31   C31  C33   121.15  3.000
 RX3  H31   C31  C29   121.32  3.000
 RX3  C33   C31  C29   117.53  3.000
 RX3  H32   C32  C33   119.03  3.000
 RX3  H32   C32  C30   119.89  3.000
 RX3  C33   C32  C30   121.06  3.000
 RX3  H33   C33  C32   119.35  3.000
 RX3  H33   C33  C31   119.38  3.000
 RX3  C32   C33  C31   121.27  3.000
 RX3  HOXT  OXT  C24   109.78  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  CONST_56  HOXT  OXT  C24  C23   180.00   0.0  0
 RX3  Var_01    C22   C21  C20  C18    -9.25  30.0  1
 RX3  Var_02    C17   C22  C21  C20    32.35  30.0  1
 RX3  Var_03    C4    C3   C2   O1   -117.41  30.0  2
 RX3  Var_04    C12   C11  C10  C9     95.68  30.0  2
 RX3  Var_05    C27   C26  C25  C23    81.47  30.0  2
 RX3  Var_06    C3    C2   O1   C1   -165.88  30.0  3
 RX3  Var_07    C9    N1   C1   O2     14.86  30.0  1
 RX3  Var_08    N1    C1   O1   C2    175.45  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
 RX3  chir_02  C9   P1   C10  N1   positiv
 RX3  chir_03  C18  C17  C20  C19  negativ
 RX3  chir_04  C17  P1   C18  C22  negativ
 RX3  chir_05  C23  N2   C25  C24  negativ
 RX3  chir_06  P1   O3   O4   C9   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
 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-5  HOXT  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

