# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 17:20:42 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: Nalpha-{(2S)-3-[(S)-hydroxy(phenyl)phosphoryl]-2-[(3-phenylisoxazol-5-yl)methyl]propanoyl}-L-tryptophanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc3onc(c3)c4ccccc4)C[P@@](O)(=O)c5ccccc5
#
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
 5MR  5MR  Nalpha-{(2S)-3-[(S)-hydroxy(phenyl)phosphoryl]-2-[(3-phenylisoxazol-5-yl)methyl]propanoyl}-L-tryptophanamide  ligand  68  40  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5MR
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
 5MR  CD2   C  CR56   0   0.009   5.2990   1.5632   2.1154
 5MR  CE3   C  CR16   0  -0.385   6.0899   0.6214   1.4421
 5MR  CZ3   C  CR16   0  -0.264   7.2801   0.2173   2.0134
 5MR  CH2   C  CR16   0  -0.284   7.7064   0.7397   3.2459
 5MR  CZ2   C  CR16   0  -0.291   6.9524   1.6737   3.9286
 5MR  CE2   C  CR56   0   0.363   5.7504   2.0771   3.3513
 5MR  NE1   N  NR15   0  -0.692   4.8134   2.9679   3.7853
 5MR  CD1   C  CR15   0  -0.079   3.7938   3.0333   2.8789
 5MR  CG    C  CR5    0   0.004   4.0388   2.1894   1.8320
 5MR  CB    C  CH2    0  -0.564   3.1689   1.9612   0.6393
 5MR  CA    C  CH1    0  -0.150   2.1552   0.8153   0.8044
 5MR  C     C  C      0   0.514   1.3862   0.6928  -0.5084
 5MR  O     O  O      0  -0.492   1.8819   0.1769  -1.4970
 5MR  NAA   N  NH2    0  -0.802   0.1857   1.2874  -0.5045
 5MR  N     N  NH1    0  -0.655   2.8370  -0.4158   1.1042
 5MR  CBD   C  C      0   0.611   2.1341  -1.5541   1.2994
 5MR  OAC   O  O      0  -0.477   0.9683  -1.6556   0.9601
 5MR  CBL   C  CH1    0  -0.400   2.9397  -2.7168   1.8708
 5MR  CAX   C  CH2    0  -0.730   3.5922  -2.3776   3.2198
 5MR  PBN   P  P      0   1.180   2.3952  -1.8788   4.5301
 5MR  OAE   O  OP    -1  -0.779   1.5639  -0.7375   3.9870
 5MR  OAD   O  O      0  -0.798   1.7173  -3.1119   5.0876
 5MR  CBG   C  C      0  -0.205   3.5209  -1.2061   5.8090
 5MR  CAP   C  C1     0  -0.284   3.9665   0.1108   5.7144
 5MR  CAJ   C  C1     0  -0.236   4.8212   0.6403   6.6708
 5MR  CAG   C  C1     0  -0.272   5.2393  -0.1439   7.7390
 5MR  CAK   C  C1     0  -0.240   4.8012  -1.4583   7.8438
 5MR  CAQ   C  C1     0  -0.303   3.9456  -1.9840   6.8833
 5MR  CAV   C  CH2    0  -0.543   2.0855  -3.9883   1.9530
 5MR  CBF   C  CR5    0   0.484   1.7954  -4.5870   0.6266
 5MR  CAU   C  CR15   0  -0.537   0.6773  -4.6991  -0.1266
 5MR  OBB   O  O      0  -0.341   2.8114  -5.1723  -0.0202
 5MR  NAY   N  N      0  -0.188   2.3828  -5.6750  -1.2071
 5MR  CBH   C  CR5    0   0.256   1.1072  -5.4033  -1.2821
 5MR  CBE   C  CR6    0   0.058   0.3157  -5.8122  -2.4470
 5MR  CAN   C  CR16   0  -0.322  -1.0099  -5.4006  -2.5733
 5MR  CAH   C  CR16   0  -0.236  -1.7657  -5.7840  -3.6718
 5MR  CAF   C  CR16   0  -0.260  -1.2063  -6.5840  -4.6582
 5MR  CAI   C  CR16   0  -0.237   0.1156  -6.9973  -4.5405
 5MR  CAO   C  CR16   0  -0.286   0.8718  -6.6159  -3.4446
 5MR  HE3   H  HCR6   0   0.249   5.7801   0.2176   0.4845
 5MR  HZ3   H  HCR6   0   0.247   7.8987  -0.5102   1.5040
 5MR  HH2   H  HCR6   0   0.248   8.6447   0.4035   3.6678
 5MR  HZ2   H  HCR6   0   0.257   7.2812   2.0744   4.8790
 5MR  HNE1  H  HNR5   0   0.409   4.8708   3.5198   4.6246
 5MR  HD1   H  HCR5   0   0.284   2.9561   3.6935   3.0422
 5MR  HB1   H  HCH2   0   0.268   2.6054   2.8694   0.4164
 5MR  HB2   H  HCH2   0   0.256   3.7904   1.7574  -0.2370
 5MR  HA    H  HCH1   0   0.263   1.4699   1.0654   1.6228
 5MR  HAA1  H  HNH2   0   0.399  -0.3766   1.3091  -1.3395
 5MR  HAA2  H  HNH2   0   0.405  -0.2313   1.6348   0.3415
 5MR  HN    H  HNH1   0   0.401   3.7001  -0.3208   1.6146
 5MR  HBL   H  HCH1   0   0.284   3.7573  -2.8994   1.1635
 5MR  HAX1  H  HCH2   0   0.247   4.3294  -1.5783   3.0933
 5MR  HAX2  H  HCH2   0   0.263   4.1627  -3.2455   3.5593
 5MR  HAP   H  H      0   0.260   3.6364   0.7248   4.8853
 5MR  HAJ   H  H      0   0.241   5.1589   1.6657   6.5882
 5MR  HAG   H  H      0   0.253   5.9030   0.2688   8.4883
 5MR  HAK   H  H      0   0.249   5.1252  -2.0720   8.6751
 5MR  HAQ   H  H      0   0.246   3.5998  -3.0062   6.9753
 5MR  HAV1  H  HCH2   0   0.274   1.1431  -3.7897   2.4595
 5MR  HAV2  H  HCH2   0   0.274   2.6179  -4.7231   2.5617
 5MR  HAU   H  HCR5   0   0.275  -0.3041  -4.3303   0.1141
 5MR  HAN   H  HCR6   0   0.258  -1.4625  -4.7742  -1.8157
 5MR  HAH   H  HCR6   0   0.262  -2.7931  -5.4554  -3.7562
 5MR  HAF   H  HCR6   0   0.262  -1.7965  -6.8865  -5.5134
 5MR  HAI   H  HCR6   0   0.261   0.5593  -7.6215  -5.3051
 5MR  HAO   H  HCR6   0   0.257   1.8981  -6.9482  -3.3608

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
 5MR  CD2  CE2   aromatic  1.413  0.020  1.413
 5MR  CD2  CG    aromatic  1.435  0.020  1.435
 5MR  CD2  CE3   aromatic  1.402  0.020  1.402
 5MR  CE3  CZ3   aromatic  1.381  0.020  1.381
 5MR  CE3  HE3   single    0.930  0.020  1.080
 5MR  CZ3  CH2   aromatic  1.405  0.020  1.405
 5MR  CZ3  HZ3   single    0.930  0.020  1.080
 5MR  CH2  CZ2   aromatic  1.381  0.020  1.381
 5MR  CH2  HH2   single    0.930  0.020  1.080
 5MR  CZ2  CE2   aromatic  1.393  0.020  1.393
 5MR  CZ2  HZ2   single    0.930  0.020  1.080
 5MR  CE2  NE1   aromatic  1.364  0.020  1.364
 5MR  NE1  CD1   aromatic  1.366  0.020  1.366
 5MR  NE1  HNE1  single    0.860  0.020  1.020
 5MR  CD1  CG    aromatic  1.367  0.020  1.367
 5MR  CD1  HD1   single    0.930  0.020  1.080
 5MR  CG   CB    single    1.494  0.020  1.494
 5MR  CB   CA    single    1.539  0.020  1.539
 5MR  CB   HB1   single    0.970  0.020  1.090
 5MR  CB   HB2   single    0.970  0.020  1.090
 5MR  CA   N     single    1.439  0.020  1.439
 5MR  CA   C     single    1.526  0.020  1.526
 5MR  CA   HA    single    0.970  0.020  1.090
 5MR  C    O     double    1.220  0.020  1.220
 5MR  C    NAA   single    1.340  0.020  1.340
 5MR  NAA  HAA1  single    0.860  0.020  1.020
 5MR  NAA  HAA2  single    0.860  0.020  1.020
 5MR  N    CBD   single    1.352  0.020  1.352
 5MR  N    HN    single    0.890  0.020  1.040
 5MR  CBD  CBL   single    1.526  0.020  1.526
 5MR  CBD  OAC   double    1.218  0.020  1.218
 5MR  CBL  CAX   single    1.536  0.020  1.536
 5MR  CBL  CAV   single    1.534  0.020  1.534
 5MR  CBL  HBL   single    0.970  0.020  1.090
 5MR  CAX  PBN   single    1.843  0.020  1.843
 5MR  CAX  HAX1  single    0.970  0.020  1.090
 5MR  CAX  HAX2  single    0.970  0.020  1.090
 5MR  PBN  CBG   single    1.832  0.020  1.832
 5MR  PBN  OAD   deloc     1.514  0.020  1.514
 5MR  PBN  OAE   deloc     1.513  0.020  1.513
 5MR  CBG  CAP   aromatic  1.393  0.020  1.393
 5MR  CBG  CAQ   aromatic  1.393  0.020  1.393
 5MR  CAP  CAJ   aromatic  1.388  0.020  1.388
 5MR  CAP  HAP   single    0.930  0.020  1.080
 5MR  CAJ  CAG   aromatic  1.390  0.020  1.390
 5MR  CAJ  HAJ   single    0.930  0.020  1.080
 5MR  CAG  CAK   aromatic  1.390  0.020  1.390
 5MR  CAG  HAG   single    0.930  0.020  1.080
 5MR  CAK  CAQ   aromatic  1.390  0.020  1.390
 5MR  CAK  HAK   single    0.930  0.020  1.080
 5MR  CAQ  HAQ   single    0.930  0.020  1.080
 5MR  CAV  CBF   single    1.484  0.020  1.484
 5MR  CAV  HAV1  single    0.970  0.020  1.090
 5MR  CAV  HAV2  single    0.970  0.020  1.090
 5MR  CBF  CAU   aromatic  1.353  0.020  1.353
 5MR  CBF  OBB   aromatic  1.339  0.020  1.339
 5MR  CAU  CBH   aromatic  1.420  0.020  1.420
 5MR  CAU  HAU   single    0.930  0.020  1.080
 5MR  OBB  NAY   aromatic  1.358  0.020  1.358
 5MR  NAY  CBH   aromatic  1.306  0.020  1.306
 5MR  CBH  CBE   single    1.467  0.020  1.467
 5MR  CBE  CAN   aromatic  1.394  0.020  1.394
 5MR  CBE  CAO   aromatic  1.397  0.020  1.397
 5MR  CAN  CAH   aromatic  1.387  0.020  1.387
 5MR  CAN  HAN   single    0.930  0.020  1.080
 5MR  CAH  CAF   aromatic  1.388  0.020  1.388
 5MR  CAH  HAH   single    0.930  0.020  1.080
 5MR  CAF  CAI   aromatic  1.390  0.020  1.390
 5MR  CAF  HAF   single    0.930  0.020  1.080
 5MR  CAI  CAO   aromatic  1.385  0.020  1.385
 5MR  CAI  HAI   single    0.930  0.020  1.080
 5MR  CAO  HAO   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
 5MR  CG    CD2  CE2   107.13  3.000
 5MR  CG    CD2  CE3   133.90  3.000
 5MR  CE2   CD2  CE3   118.96  3.000
 5MR  HE3   CE3  CZ3   120.17  3.000
 5MR  HE3   CE3  CD2   120.87  3.000
 5MR  CZ3   CE3  CD2   118.96  3.000
 5MR  HZ3   CZ3  CH2   119.30  3.000
 5MR  HZ3   CZ3  CE3   119.65  3.000
 5MR  CH2   CZ3  CE3   121.05  3.000
 5MR  HH2   CH2  CZ2   119.39  3.000
 5MR  HH2   CH2  CZ3   119.31  3.000
 5MR  CZ2   CH2  CZ3   121.30  3.000
 5MR  HZ2   CZ2  CE2   121.25  3.000
 5MR  HZ2   CZ2  CH2   121.24  3.000
 5MR  CE2   CZ2  CH2   117.52  3.000
 5MR  NE1   CE2  CZ2   130.54  3.000
 5MR  NE1   CE2  CD2   107.25  3.000
 5MR  CZ2   CE2  CD2   122.21  3.000
 5MR  HNE1  NE1  CD1   124.74  3.000
 5MR  HNE1  NE1  CE2   125.78  3.000
 5MR  CD1   NE1  CE2   109.45  3.000
 5MR  HD1   CD1  CG    129.26  3.000
 5MR  HD1   CD1  NE1   120.56  3.000
 5MR  CG    CD1  NE1   110.17  3.000
 5MR  CB    CG   CD1   126.97  3.000
 5MR  CB    CG   CD2   127.04  3.000
 5MR  CD1   CG   CD2   105.99  3.000
 5MR  HB2   CB   HB1   106.55  3.000
 5MR  HB2   CB   CA    108.76  3.000
 5MR  HB1   CB   CA    107.54  3.000
 5MR  HB2   CB   CG    109.71  3.000
 5MR  HB1   CB   CG    109.66  3.000
 5MR  CA    CB   CG    114.31  3.000
 5MR  HA    CA   N     109.62  3.000
 5MR  HA    CA   C     110.20  3.000
 5MR  N     CA   C     110.44  3.000
 5MR  HA    CA   CB    108.78  3.000
 5MR  C     CA   CB    107.42  3.000
 5MR  N     CA   CB    110.33  3.000
 5MR  NAA   C    O     123.64  3.000
 5MR  NAA   C    CA    114.42  3.000
 5MR  O     C    CA    121.74  3.000
 5MR  HAA2  NAA  HAA1  117.31  3.000
 5MR  HAA2  NAA  C     121.84  3.000
 5MR  HAA1  NAA  C     120.51  3.000
 5MR  HN    N    CBD   116.86  3.000
 5MR  HN    N    CA    115.52  3.000
 5MR  CBD   N    CA    120.27  3.000
 5MR  CBL   CBD  OAC   123.10  3.000
 5MR  OAC   CBD  N     121.83  3.000
 5MR  CBL   CBD  N     114.91  3.000
 5MR  HBL   CBL  CAV   108.16  3.000
 5MR  HBL   CBL  CAX   106.65  3.000
 5MR  CAV   CBL  CAX   111.86  3.000
 5MR  HBL   CBL  CBD   106.21  3.000
 5MR  CAV   CBL  CBD   110.96  3.000
 5MR  CAX   CBL  CBD   112.64  3.000
 5MR  HAX2  CAX  HAX1  105.32  3.000
 5MR  HAX2  CAX  PBN   109.46  3.000
 5MR  HAX1  CAX  PBN   108.77  3.000
 5MR  HAX2  CAX  CBL   108.61  3.000
 5MR  HAX1  CAX  CBL   110.22  3.000
 5MR  PBN   CAX  CBL   114.08  3.000
 5MR  CBG   PBN  OAD   108.50  3.000
 5MR  OAD   PBN  OAE   120.05  3.000
 5MR  CBG   PBN  OAE   108.14  3.000
 5MR  OAE   PBN  CAX   107.80  3.000
 5MR  OAD   PBN  CAX   109.40  3.000
 5MR  CBG   PBN  CAX   101.34  3.000
 5MR  CAQ   CBG  CAP   118.87  3.000
 5MR  CAQ   CBG  PBN   121.38  3.000
 5MR  CAP   CBG  PBN   119.75  3.000
 5MR  HAP   CAP  CAJ   119.93  3.000
 5MR  HAP   CAP  CBG   119.36  3.000
 5MR  CAJ   CAP  CBG   120.71  3.000
 5MR  HAJ   CAJ  CAG   119.95  3.000
 5MR  HAJ   CAJ  CAP   120.06  3.000
 5MR  CAG   CAJ  CAP   119.99  3.000
 5MR  HAG   CAG  CAK   120.11  3.000
 5MR  HAG   CAG  CAJ   120.09  3.000
 5MR  CAK   CAG  CAJ   119.80  3.000
 5MR  HAK   CAK  CAQ   120.03  3.000
 5MR  HAK   CAK  CAG   119.97  3.000
 5MR  CAQ   CAK  CAG   120.00  3.000
 5MR  HAQ   CAQ  CAK   119.67  3.000
 5MR  HAQ   CAQ  CBG   119.69  3.000
 5MR  CAK   CAQ  CBG   120.64  3.000
 5MR  HAV2  CAV  HAV1  106.59  3.000
 5MR  HAV2  CAV  CBF   108.78  3.000
 5MR  HAV1  CAV  CBF   108.69  3.000
 5MR  HAV2  CAV  CBL   108.41  3.000
 5MR  HAV1  CAV  CBL   110.85  3.000
 5MR  CBF   CAV  CBL   113.29  3.000
 5MR  OBB   CBF  CAU   108.78  3.000
 5MR  OBB   CBF  CAV   117.37  3.000
 5MR  CAU   CBF  CAV   133.84  3.000
 5MR  HAU   CAU  CBH   128.93  3.000
 5MR  HAU   CAU  CBF   126.95  3.000
 5MR  CBH   CAU  CBF   104.12  3.000
 5MR  NAY   OBB  CBF   110.15  3.000
 5MR  CBH   NAY  OBB   106.34  3.000
 5MR  CBE   CBH  NAY   120.97  3.000
 5MR  CBE   CBH  CAU   128.42  3.000
 5MR  NAY   CBH  CAU   110.61  3.000
 5MR  CAO   CBE  CAN   118.94  3.000
 5MR  CAO   CBE  CBH   120.86  3.000
 5MR  CAN   CBE  CBH   120.20  3.000
 5MR  HAN   CAN  CAH   119.10  3.000
 5MR  HAN   CAN  CBE   120.35  3.000
 5MR  CAH   CAN  CBE   120.55  3.000
 5MR  HAH   CAH  CAF   120.16  3.000
 5MR  HAH   CAH  CAN   119.68  3.000
 5MR  CAF   CAH  CAN   120.16  3.000
 5MR  HAF   CAF  CAI   120.16  3.000
 5MR  HAF   CAF  CAH   120.20  3.000
 5MR  CAI   CAF  CAH   119.64  3.000
 5MR  HAI   CAI  CAO   119.61  3.000
 5MR  HAI   CAI  CAF   120.11  3.000
 5MR  CAO   CAI  CAF   120.28  3.000
 5MR  HAO   CAO  CAI   119.64  3.000
 5MR  HAO   CAO  CBE   119.94  3.000
 5MR  CAI   CAO  CBE   120.42  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
 5MR  CONST_01  CH2   CZ2  CE2  CD2     0.00   0.0  0
 5MR  CONST_02  CD1   NE1  CE2  CD2     0.00   0.0  0
 5MR  CONST_03  NE1   CD1  CG   CD2     0.00   0.0  0
 5MR  CONST_04  CH2   CZ3  CE3  CD2     0.00   0.0  0
 5MR  CONST_05  CZ2   CE2  CD2  CE3     0.00   0.0  0
 5MR  CONST_06  NE1   CE2  CD2  CE3   180.00   0.0  0
 5MR  CONST_07  CD1   CG   CD2  CE3   180.00   0.0  0
 5MR  CONST_08  CZ2   CH2  CZ3  CE3     0.00   0.0  0
 5MR  CONST_09  CE2   CD2  CE3  CZ3     0.00   0.0  0
 5MR  CONST_10  CG    CD2  CE3  CZ3   180.00   0.0  0
 5MR  CONST_11  CE2   CZ2  CH2  CZ3     0.00   0.0  0
 5MR  CONST_12  NE1   CE2  CZ2  CH2   180.00   0.0  0
 5MR  CONST_13  CG    CD2  CE2  CZ2   180.00   0.0  0
 5MR  CONST_14  CD1   NE1  CE2  CZ2   180.00   0.0  0
 5MR  CONST_15  CD1   CG   CD2  CE2     0.00   0.0  0
 5MR  CONST_16  CG    CD1  NE1  CE2     0.00   0.0  0
 5MR  CONST_17  CG    CD2  CE2  NE1     0.00   0.0  0
 5MR  CONST_18  CAG   CAJ  CAP  CBG     0.00   0.0  0
 5MR  CONST_19  CAG   CAK  CAQ  CBG     0.00   0.0  0
 5MR  CONST_20  CAK   CAQ  CBG  CAP     0.00   0.0  0
 5MR  CONST_21  CAK   CAG  CAJ  CAP     0.00   0.0  0
 5MR  CONST_22  CAQ   CBG  CAP  CAJ     0.00   0.0  0
 5MR  CONST_23  CAQ   CAK  CAG  CAJ     0.00   0.0  0
 5MR  CONST_24  NAY   CBH  CAU  CBF     0.00   0.0  0
 5MR  CONST_25  CBE   CBH  CAU  CBF   180.00   0.0  0
 5MR  CONST_26  CBH   NAY  OBB  CBF     0.00   0.0  0
 5MR  CONST_27  NAY   OBB  CBF  CAU     0.00   0.0  0
 5MR  CONST_28  OBB   NAY  CBH  CAU     0.00   0.0  0
 5MR  CONST_29  CAN   CBE  CBH  CAU     0.00   0.0  0
 5MR  CONST_30  CAO   CBE  CBH  CAU   180.00   0.0  0
 5MR  CONST_31  CBH   CAU  CBF  OBB     0.00   0.0  0
 5MR  CONST_32  CBE   CBH  NAY  OBB   180.00   0.0  0
 5MR  CONST_33  CAN   CBE  CBH  NAY   180.00   0.0  0
 5MR  CONST_34  CAO   CBE  CBH  NAY     0.00   0.0  0
 5MR  CONST_35  CAH   CAN  CBE  CBH   180.00   0.0  0
 5MR  CONST_36  CAI   CAO  CBE  CBH   180.00   0.0  0
 5MR  CONST_37  CAF   CAH  CAN  CBE     0.00   0.0  0
 5MR  CONST_38  CAF   CAI  CAO  CBE     0.00   0.0  0
 5MR  CONST_39  CAI   CAO  CBE  CAN     0.00   0.0  0
 5MR  CONST_40  CAI   CAF  CAH  CAN     0.00   0.0  0
 5MR  CONST_41  CAO   CBE  CAN  CAH     0.00   0.0  0
 5MR  CONST_42  CAO   CAI  CAF  CAH     0.00   0.0  0
 5MR  CONST_43  CB    CG   CD2  CE3     0.00   0.0  0
 5MR  CONST_44  CB    CG   CD2  CE2   180.00   0.0  0
 5MR  CONST_45  CB    CG   CD1  NE1   180.00   0.0  0
 5MR  CONST_46  CAJ   CAP  CBG  PBN   180.00   0.0  0
 5MR  CONST_47  CAK   CAQ  CBG  PBN   180.00   0.0  0
 5MR  CONST_48  CBH   CAU  CBF  CAV   180.00   0.0  0
 5MR  CONST_49  NAY   OBB  CBF  CAV   180.00   0.0  0
 5MR  CONST_50  HZ2   CZ2  CE2  CD2   180.00   0.0  0
 5MR  CONST_51  HNE1  NE1  CE2  CD2   180.00   0.0  0
 5MR  CONST_52  HD1   CD1  CG   CD2   180.00   0.0  0
 5MR  CONST_53  HZ3   CZ3  CE3  CD2   180.00   0.0  0
 5MR  CONST_54  HH2   CH2  CZ3  CE3   180.00   0.0  0
 5MR  CONST_55  HE3   CE3  CZ3  CH2   180.00   0.0  0
 5MR  CONST_56  HAJ   CAJ  CAP  CBG   180.00   0.0  0
 5MR  CONST_57  HAK   CAK  CAQ  CBG   180.00   0.0  0
 5MR  CONST_58  HAQ   CAQ  CBG  CAP   180.00   0.0  0
 5MR  CONST_59  HAG   CAG  CAJ  CAP   180.00   0.0  0
 5MR  CONST_60  HAP   CAP  CAJ  CAG   180.00   0.0  0
 5MR  CONST_61  HAU   CAU  CBF  OBB   180.00   0.0  0
 5MR  CONST_62  HAN   CAN  CBE  CBH     0.00   0.0  0
 5MR  CONST_63  HAO   CAO  CBE  CBH     0.00   0.0  0
 5MR  CONST_64  HAH   CAH  CAN  CBE   180.00   0.0  0
 5MR  CONST_65  HAI   CAI  CAO  CBE   180.00   0.0  0
 5MR  CONST_66  HAF   CAF  CAH  CAN   180.00   0.0  0
 5MR  CONST_67  CBL   CBD  N    CA    180.00   0.0  0
 5MR  CONST_69  HAA1  NAA  C    CA    180.00   0.0  0
 5MR  CONST_70  HAA2  NAA  C    CA      0.00   0.0  0
 5MR  Var_01    CA    CB   CG   CD2    88.77  30.0  2
 5MR  Var_02    CAU   CBF  CAV  CBL  -109.87  30.0  2
 5MR  Var_03    CAP   CBG  PBN  CAX    83.41  30.0  2
 5MR  Var_04    CBG   PBN  CAX  CBL  -167.78  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
 5MR  chir_01  CA   CB   N    C    positiv
 5MR  chir_02  CBL  CBD  CAX  CAV  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
 5MR  plan-1  CAV   0.020
 5MR  plan-1  CBF   0.020
 5MR  plan-1  CAU   0.020
 5MR  plan-1  OBB   0.020
 5MR  plan-1  NAY   0.020
 5MR  plan-1  CBH   0.020
 5MR  plan-1  CBE   0.020
 5MR  plan-1  HAU   0.020
 5MR  plan-2  PBN   0.020
 5MR  plan-2  CBG   0.020
 5MR  plan-2  CAP   0.020
 5MR  plan-2  CAJ   0.020
 5MR  plan-2  CAG   0.020
 5MR  plan-2  CAK   0.020
 5MR  plan-2  CAQ   0.020
 5MR  plan-2  HAP   0.020
 5MR  plan-2  HAJ   0.020
 5MR  plan-2  HAG   0.020
 5MR  plan-2  HAK   0.020
 5MR  plan-2  HAQ   0.020
 5MR  plan-3  CBH   0.020
 5MR  plan-3  CBE   0.020
 5MR  plan-3  CAN   0.020
 5MR  plan-3  CAH   0.020
 5MR  plan-3  CAF   0.020
 5MR  plan-3  CAI   0.020
 5MR  plan-3  CAO   0.020
 5MR  plan-3  HAN   0.020
 5MR  plan-3  HAH   0.020
 5MR  plan-3  HAF   0.020
 5MR  plan-3  HAI   0.020
 5MR  plan-3  HAO   0.020
 5MR  plan-4  CD2   0.020
 5MR  plan-4  CE3   0.020
 5MR  plan-4  CZ3   0.020
 5MR  plan-4  CH2   0.020
 5MR  plan-4  CZ2   0.020
 5MR  plan-4  CE2   0.020
 5MR  plan-4  NE1   0.020
 5MR  plan-4  CD1   0.020
 5MR  plan-4  CG    0.020
 5MR  plan-4  CB    0.020
 5MR  plan-4  HE3   0.020
 5MR  plan-4  HZ3   0.020
 5MR  plan-4  HH2   0.020
 5MR  plan-4  HZ2   0.020
 5MR  plan-4  HNE1  0.020
 5MR  plan-4  HD1   0.020
 5MR  plan-5  CA    0.020
 5MR  plan-5  C     0.020
 5MR  plan-5  O     0.020
 5MR  plan-5  NAA   0.020
 5MR  plan-5  HAA1  0.020
 5MR  plan-5  HAA2  0.020
 5MR  plan-6  CA    0.020
 5MR  plan-6  N     0.020
 5MR  plan-6  CBD   0.020
 5MR  plan-6  OAC   0.020
 5MR  plan-6  CBL   0.020
 5MR  plan-6  HN    0.020

