# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 20:46:36 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: N-[(4'-iodobiphenyl-4-yl)sulfonyl]-D-tryptophan
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H](Cc1c[nH]c2ccccc12)N[S](=O)(=O)c3ccc(cc3)c4ccc(I)cc4
#
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
 6MR  6MR  N-[(4'-iodobiphenyl-4-yl)sulfonyl]-D-tryptophan  ligand  49  31  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6MR
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
 6MR  CD2   C  CR5    0   0.045  -4.6203   2.6934   8.6624
 6MR  CE3   C  C1     0  -0.367  -5.8537   3.0529   8.1094
 6MR  CZ3   C  C1     0  -0.266  -6.4810   4.1977   8.5610
 6MR  CH2   C  C1     0  -0.274  -5.9025   4.9923   9.5640
 6MR  CZ2   C  C1     0  -0.290  -4.6904   4.6566  10.1335
 6MR  CE2   C  CR5    0   0.374  -4.0548   3.5093   9.6662
 6MR  NE1   N  NR15   0  -0.694  -2.8752   2.9364  10.0406
 6MR  CD1   C  CR15   0  -0.092  -2.6783   1.7946   9.3157
 6MR  CG    C  CR5    0   0.016  -3.7226   1.5951   8.4562
 6MR  CB    C  CH2    0  -0.583  -3.8819   0.4924   7.4658
 6MR  CA    C  CH1    0  -0.176  -3.6108   0.9436   6.0230
 6MR  C     C  C      0   0.419  -3.9450  -0.1870   5.0200
 6MR  OXT   O  OC     0  -0.618  -5.1567  -0.4825   4.9771
 6MR  O     O  O     -1  -0.587  -3.0178  -0.7012   4.3780
 6MR  N     N  NC1    0  -0.722  -2.2316   1.4035   5.9188
 6MR  SAZ   S  S      0   1.361  -1.8690   2.7492   5.0778
 6MR  OBE   O  OS     0  -0.662  -2.7155   2.7571   3.8940
 6MR  OAP   O  OS     0  -0.666  -0.4207   2.7810   4.9340
 6MR  CAY   C  CR6    0  -0.196  -2.3277   4.1393   6.0786
 6MR  CAX   C  CR16   0  -0.223  -1.4113   4.6564   6.9850
 6MR  CAW   C  CR16   0  -0.301  -1.7756   5.7263   7.7813
 6MR  CAO   C  CR16   0  -0.213  -3.6004   4.6821   5.9739
 6MR  CAN   C  CR16   0  -0.268  -3.9540   5.7480   6.7820
 6MR  CAM   C  CR6    0   0.113  -3.0491   6.2915   7.6919
 6MR  CAL   C  CR6    0   0.120  -3.4245   7.4416   8.5349
 6MR  CAK   C  CR16   0  -0.301  -2.8886   7.6014   9.8126
 6MR  CAJ   C  CR16   0  -0.210  -3.2404   8.6765  10.6134
 6MR  CAT   C  CR6    0  -0.237  -4.1433   9.6133  10.1319
 6MR  I     I  I      0   0.054  -4.6891  11.2466  11.3383
 6MR  CAU   C  CR16   0  -0.207  -4.6895   9.4844   8.8638
 6MR  CAV   C  CR16   0  -0.307  -4.3253   8.4025   8.0767
 6MR  HE3   H  H      0   0.231  -6.3133   2.4433   7.3402
 6MR  HZ3   H  H      0   0.239  -7.4341   4.4895   8.1384
 6MR  HH2   H  H      0   0.239  -6.4140   5.8867   9.8964
 6MR  HZ2   H  H      0   0.251  -4.2499   5.2662  10.9121
 6MR  HNE1  H  HNR5   0   0.402  -2.2439   3.2943  10.7365
 6MR  HD1   H  HCR5   0   0.280  -1.7991   1.1878   9.4718
 6MR  HB1   H  HCH2   0   0.257  -4.8979   0.0963   7.4952
 6MR  HB2   H  HCH2   0   0.252  -3.2158  -0.3390   7.7180
 6MR  HA    H  HCH1   0   0.244  -4.2981   1.7710   5.8177
 6MR  HN    H  HNC1   0   0.404  -1.6587   1.3026   6.7493
 6MR  HAX   H  HCR6   0   0.276  -0.4126   4.2495   7.0649
 6MR  HAW   H  HCR6   0   0.261  -1.0422   6.1411   8.4601
 6MR  HAO   H  HCR6   0   0.275  -4.3202   4.2851   5.2715
 6MR  HAN   H  HCR6   0   0.256  -4.9590   6.1399   6.7099
 6MR  HAK   H  HCR6   0   0.266  -2.2018   6.8669  10.2131
 6MR  HAJ   H  HCR6   0   0.281  -2.8132   8.7656  11.6028
 6MR  HAU   H  HCR6   0   0.280  -5.3861  10.2142   8.4745
 6MR  HAV   H  HCR6   0   0.265  -4.7431   8.3272   7.0812

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
 6MR  CD2  CE3   aromatic  1.399  0.020  1.399
 6MR  CD2  CE2   aromatic  1.412  0.020  1.412
 6MR  CD2  CG    aromatic  1.433  0.020  1.433
 6MR  CE3  CZ3   aromatic  1.381  0.020  1.381
 6MR  CE3  HE3   single    0.930  0.020  1.080
 6MR  CZ3  CH2   aromatic  1.404  0.020  1.404
 6MR  CZ3  HZ3   single    0.930  0.020  1.080
 6MR  CH2  CZ2   aromatic  1.381  0.020  1.381
 6MR  CH2  HH2   single    0.930  0.020  1.080
 6MR  CZ2  CE2   aromatic  1.392  0.020  1.392
 6MR  CZ2  HZ2   single    0.930  0.020  1.080
 6MR  CE2  NE1   aromatic  1.364  0.020  1.364
 6MR  NE1  CD1   aromatic  1.367  0.020  1.367
 6MR  NE1  HNE1  single    0.860  0.020  1.020
 6MR  CD1  CG    aromatic  1.367  0.020  1.367
 6MR  CD1  HD1   single    0.930  0.020  1.080
 6MR  CG   CB    single    1.491  0.020  1.491
 6MR  CB   CA    single    1.536  0.020  1.536
 6MR  CB   HB1   single    0.970  0.020  1.090
 6MR  CB   HB2   single    0.970  0.020  1.090
 6MR  CA   C     single    1.548  0.020  1.548
 6MR  CA   N     single    1.458  0.020  1.458
 6MR  CA   HA    single    0.970  0.020  1.090
 6MR  C    O     deloc     1.240  0.020  1.240
 6MR  C    OXT   deloc     1.248  0.020  1.248
 6MR  N    SAZ   single    1.628  0.020  1.628
 6MR  N    HN    single    0.890  0.020  1.040
 6MR  SAZ  CAY   single    1.773  0.020  1.773
 6MR  SAZ  OAP   double    1.456  0.020  1.456
 6MR  SAZ  OBE   double    1.455  0.020  1.455
 6MR  CAY  CAX   aromatic  1.389  0.020  1.389
 6MR  CAY  CAO   aromatic  1.388  0.020  1.388
 6MR  CAX  CAW   aromatic  1.383  0.020  1.383
 6MR  CAX  HAX   single    0.930  0.020  1.080
 6MR  CAW  CAM   aromatic  1.396  0.020  1.396
 6MR  CAW  HAW   single    0.930  0.020  1.080
 6MR  CAO  CAN   aromatic  1.384  0.020  1.384
 6MR  CAO  HAO   single    0.930  0.020  1.080
 6MR  CAN  CAM   aromatic  1.394  0.020  1.394
 6MR  CAN  HAN   single    0.930  0.020  1.080
 6MR  CAM  CAL   single    1.475  0.020  1.475
 6MR  CAL  CAV   aromatic  1.394  0.020  1.394
 6MR  CAL  CAK   aromatic  1.395  0.020  1.395
 6MR  CAK  CAJ   aromatic  1.386  0.020  1.386
 6MR  CAK  HAK   single    0.930  0.020  1.080
 6MR  CAJ  CAT   aromatic  1.387  0.020  1.387
 6MR  CAJ  HAJ   single    0.930  0.020  1.080
 6MR  CAT  CAU   aromatic  1.387  0.020  1.387
 6MR  CAT  I     single    2.103  0.020  2.103
 6MR  CAU  CAV   aromatic  1.387  0.020  1.387
 6MR  CAU  HAU   single    0.930  0.020  1.080
 6MR  CAV  HAV   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
 6MR  CG    CD2  CE2  107.11  3.000
 6MR  CG    CD2  CE3  133.82  3.000
 6MR  CE2   CD2  CE3  119.06  3.000
 6MR  HE3   CE3  CZ3  120.37  3.000
 6MR  HE3   CE3  CD2  120.66  3.000
 6MR  CZ3   CE3  CD2  118.96  3.000
 6MR  HZ3   CZ3  CH2  119.27  3.000
 6MR  HZ3   CZ3  CE3  119.71  3.000
 6MR  CH2   CZ3  CE3  121.02  3.000
 6MR  HH2   CH2  CZ2  119.28  3.000
 6MR  HH2   CH2  CZ3  119.48  3.000
 6MR  CZ2   CH2  CZ3  121.24  3.000
 6MR  HZ2   CZ2  CE2  121.31  3.000
 6MR  HZ2   CZ2  CH2  121.13  3.000
 6MR  CE2   CZ2  CH2  117.56  3.000
 6MR  NE1   CE2  CZ2  130.46  3.000
 6MR  NE1   CE2  CD2  107.39  3.000
 6MR  CZ2   CE2  CD2  122.14  3.000
 6MR  HNE1  NE1  CD1  125.04  3.000
 6MR  HNE1  NE1  CE2  125.70  3.000
 6MR  CD1   NE1  CE2  109.27  3.000
 6MR  HD1   CD1  CG   129.12  3.000
 6MR  HD1   CD1  NE1  120.67  3.000
 6MR  CG    CD1  NE1  110.20  3.000
 6MR  CB    CG   CD1  127.39  3.000
 6MR  CB    CG   CD2  126.54  3.000
 6MR  CD1   CG   CD2  106.03  3.000
 6MR  HB2   CB   HB1  106.54  3.000
 6MR  HB2   CB   CA   109.40  3.000
 6MR  HB1   CB   CA   107.24  3.000
 6MR  HB2   CB   CG   110.10  3.000
 6MR  HB1   CB   CG   110.50  3.000
 6MR  CA    CB   CG   112.82  3.000
 6MR  HA    CA   N    110.01  3.000
 6MR  HA    CA   C    107.15  3.000
 6MR  N     CA   C    112.86  3.000
 6MR  HA    CA   CB   106.69  3.000
 6MR  N     CA   CB   109.08  3.000
 6MR  C     CA   CB   110.85  3.000
 6MR  O     C    OXT  127.61  3.000
 6MR  OXT   C    CA   113.88  3.000
 6MR  O     C    CA   118.49  3.000
 6MR  HN    N    SAZ  112.31  3.000
 6MR  HN    N    CA   116.40  3.000
 6MR  SAZ   N    CA   120.57  3.000
 6MR  CAY   SAZ  OAP  107.21  3.000
 6MR  OAP   SAZ  OBE  119.88  3.000
 6MR  CAY   SAZ  OBE  107.72  3.000
 6MR  OBE   SAZ  N    107.17  3.000
 6MR  OAP   SAZ  N    106.90  3.000
 6MR  CAY   SAZ  N    107.39  3.000
 6MR  CAO   CAY  CAX  120.59  3.000
 6MR  CAO   CAY  SAZ  120.09  3.000
 6MR  CAX   CAY  SAZ  119.31  3.000
 6MR  HAX   CAX  CAW  119.47  3.000
 6MR  HAX   CAX  CAY  121.17  3.000
 6MR  CAW   CAX  CAY  119.35  3.000
 6MR  HAW   CAW  CAM  120.21  3.000
 6MR  HAW   CAW  CAX  118.65  3.000
 6MR  CAM   CAW  CAX  121.12  3.000
 6MR  HAO   CAO  CAN  119.48  3.000
 6MR  HAO   CAO  CAY  121.07  3.000
 6MR  CAN   CAO  CAY  119.45  3.000
 6MR  HAN   CAN  CAM  120.38  3.000
 6MR  HAN   CAN  CAO  118.56  3.000
 6MR  CAM   CAN  CAO  121.05  3.000
 6MR  CAL   CAM  CAN  120.81  3.000
 6MR  CAL   CAM  CAW  120.76  3.000
 6MR  CAN   CAM  CAW  118.43  3.000
 6MR  CAV   CAL  CAK  118.05  3.000
 6MR  CAK   CAL  CAM  121.01  3.000
 6MR  CAV   CAL  CAM  120.93  3.000
 6MR  HAK   CAK  CAJ  118.27  3.000
 6MR  HAK   CAK  CAL  120.34  3.000
 6MR  CAJ   CAK  CAL  121.37  3.000
 6MR  HAJ   CAJ  CAT  121.27  3.000
 6MR  HAJ   CAJ  CAK  119.49  3.000
 6MR  CAT   CAJ  CAK  119.24  3.000
 6MR  CAU   CAT  I    119.65  3.000
 6MR  I     CAT  CAJ  119.62  3.000
 6MR  CAU   CAT  CAJ  120.73  3.000
 6MR  HAU   CAU  CAV  119.44  3.000
 6MR  HAU   CAU  CAT  121.34  3.000
 6MR  CAV   CAU  CAT  119.22  3.000
 6MR  HAV   CAV  CAU  118.36  3.000
 6MR  HAV   CAV  CAL  120.25  3.000
 6MR  CAU   CAV  CAL  121.39  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
 6MR  CONST_01  CH2   CZ3  CE3  CD2    0.00   0.0  0
 6MR  CONST_02  CH2   CZ2  CE2  CD2    0.00   0.0  0
 6MR  CONST_03  CD1   NE1  CE2  CD2    0.00   0.0  0
 6MR  CONST_04  NE1   CD1  CG   CD2    0.00   0.0  0
 6MR  CONST_05  CZ2   CE2  CD2  CE3    0.00   0.0  0
 6MR  CONST_06  NE1   CE2  CD2  CE3  180.00   0.0  0
 6MR  CONST_07  CD1   CG   CD2  CE3  180.00   0.0  0
 6MR  CONST_08  CZ2   CH2  CZ3  CE3    0.00   0.0  0
 6MR  CONST_09  CE2   CD2  CE3  CZ3    0.00   0.0  0
 6MR  CONST_10  CG    CD2  CE3  CZ3  180.00   0.0  0
 6MR  CONST_11  CE2   CZ2  CH2  CZ3    0.00   0.0  0
 6MR  CONST_12  NE1   CE2  CZ2  CH2  180.00   0.0  0
 6MR  CONST_13  CG    CD2  CE2  CZ2  180.00   0.0  0
 6MR  CONST_14  CD1   NE1  CE2  CZ2  180.00   0.0  0
 6MR  CONST_15  CD1   CG   CD2  CE2    0.00   0.0  0
 6MR  CONST_16  CG    CD1  NE1  CE2    0.00   0.0  0
 6MR  CONST_17  CG    CD2  CE2  NE1    0.00   0.0  0
 6MR  CONST_18  CAM   CAW  CAX  CAY    0.00   0.0  0
 6MR  CONST_19  CAM   CAN  CAO  CAY    0.00   0.0  0
 6MR  CONST_20  CAN   CAO  CAY  CAX    0.00   0.0  0
 6MR  CONST_21  CAN   CAM  CAW  CAX    0.00   0.0  0
 6MR  CONST_22  CAL   CAM  CAW  CAX  180.00   0.0  0
 6MR  CONST_23  CAO   CAY  CAX  CAW    0.00   0.0  0
 6MR  CONST_24  CAO   CAN  CAM  CAW    0.00   0.0  0
 6MR  CONST_27  CAL   CAM  CAN  CAO  180.00   0.0  0
 6MR  CONST_30  CAU   CAV  CAL  CAM  180.00   0.0  0
 6MR  CONST_31  CAJ   CAK  CAL  CAM  180.00   0.0  0
 6MR  CONST_32  CAT   CAU  CAV  CAL    0.00   0.0  0
 6MR  CONST_33  CAT   CAJ  CAK  CAL    0.00   0.0  0
 6MR  CONST_34  CAU   CAV  CAL  CAK    0.00   0.0  0
 6MR  CONST_35  CAU   CAT  CAJ  CAK    0.00   0.0  0
 6MR  CONST_36  CAV   CAL  CAK  CAJ    0.00   0.0  0
 6MR  CONST_37  CAV   CAU  CAT  CAJ    0.00   0.0  0
 6MR  CONST_38  CB    CG   CD2  CE3    0.00   0.0  0
 6MR  CONST_39  CB    CG   CD2  CE2  180.00   0.0  0
 6MR  CONST_40  CB    CG   CD1  NE1  180.00   0.0  0
 6MR  CONST_41  CAW   CAX  CAY  SAZ  180.00   0.0  0
 6MR  CONST_42  CAN   CAO  CAY  SAZ  180.00   0.0  0
 6MR  CONST_43  I     CAT  CAJ  CAK  180.00   0.0  0
 6MR  CONST_44  CAV   CAU  CAT  I    180.00   0.0  0
 6MR  CONST_45  HZ3   CZ3  CE3  CD2  180.00   0.0  0
 6MR  CONST_46  HZ2   CZ2  CE2  CD2  180.00   0.0  0
 6MR  CONST_47  HNE1  NE1  CE2  CD2  180.00   0.0  0
 6MR  CONST_48  HD1   CD1  CG   CD2  180.00   0.0  0
 6MR  CONST_49  HH2   CH2  CZ3  CE3  180.00   0.0  0
 6MR  CONST_50  HE3   CE3  CZ3  CH2  180.00   0.0  0
 6MR  CONST_51  HAW   CAW  CAX  CAY  180.00   0.0  0
 6MR  CONST_52  HAN   CAN  CAO  CAY  180.00   0.0  0
 6MR  CONST_53  HAO   CAO  CAY  CAX  180.00   0.0  0
 6MR  CONST_54  HAX   CAX  CAY  CAO  180.00   0.0  0
 6MR  CONST_55  HAV   CAV  CAL  CAM    0.00   0.0  0
 6MR  CONST_56  HAK   CAK  CAL  CAM    0.00   0.0  0
 6MR  CONST_57  HAU   CAU  CAV  CAL  180.00   0.0  0
 6MR  CONST_58  HAJ   CAJ  CAK  CAL  180.00   0.0  0
 6MR  Var_01    CA    CB   CG   CD2   73.50  30.0  2
 6MR  Var_02    CAX   CAY  SAZ  N     88.03  30.0  2
 6MR  Var_03    CAY   SAZ  N    CA    76.65  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
 6MR  chir_01  CA  CB  C  N  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
 6MR  plan-1  SAZ   0.020
 6MR  plan-1  CAY   0.020
 6MR  plan-1  CAX   0.020
 6MR  plan-1  CAW   0.020
 6MR  plan-1  CAO   0.020
 6MR  plan-1  CAN   0.020
 6MR  plan-1  CAM   0.020
 6MR  plan-1  CAL   0.020
 6MR  plan-1  HAX   0.020
 6MR  plan-1  HAW   0.020
 6MR  plan-1  HAO   0.020
 6MR  plan-1  HAN   0.020
 6MR  plan-2  CAM   0.020
 6MR  plan-2  CAL   0.020
 6MR  plan-2  CAK   0.020
 6MR  plan-2  CAJ   0.020
 6MR  plan-2  CAT   0.020
 6MR  plan-2  I     0.020
 6MR  plan-2  CAU   0.020
 6MR  plan-2  CAV   0.020
 6MR  plan-2  HAK   0.020
 6MR  plan-2  HAJ   0.020
 6MR  plan-2  HAU   0.020
 6MR  plan-2  HAV   0.020
 6MR  plan-3  CD2   0.020
 6MR  plan-3  CE3   0.020
 6MR  plan-3  CZ3   0.020
 6MR  plan-3  CH2   0.020
 6MR  plan-3  CZ2   0.020
 6MR  plan-3  CE2   0.020
 6MR  plan-3  NE1   0.020
 6MR  plan-3  CD1   0.020
 6MR  plan-3  CG    0.020
 6MR  plan-3  CB    0.020
 6MR  plan-3  HE3   0.020
 6MR  plan-3  HZ3   0.020
 6MR  plan-3  HH2   0.020
 6MR  plan-3  HZ2   0.020
 6MR  plan-3  HNE1  0.020
 6MR  plan-3  HD1   0.020
 6MR  plan-4  CA    0.020
 6MR  plan-4  C     0.020
 6MR  plan-4  OXT   0.020
 6MR  plan-4  O     0.020

