# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 15:22:38 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: (2R)-2-amino-3,3,3-trifluoro-N-hydroxy-2-{[(4-phenoxyphenyl)sulfonyl]methyl}propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@](C[S](=O)(=O)c1ccc(Oc2ccccc2)cc1)(C(=O)NO)C(F)(F)F
#
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
 7MR  7MR  (2R)-2-amino-3,3,3-trifluoro-N-hydroxy-2-{[(4-phenoxyphenyl)sulfonyl]methyl}propanamide  ligand  42  27  .  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_7MR
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
 7MR  CAI   C  CR16  0  -0.295   4.7995   0.1332   -7.1609
 7MR  CAH   C  CR16  0  -0.253   4.8412   0.5567   -8.4823
 7MR  CAG   C  CR16  0  -0.253   4.5468  -0.3274   -9.5124
 7MR  CAR   C  CR16  0  -0.253   4.2114  -1.6430   -9.2203
 7MR  CAS   C  CR16  0  -0.299   4.1639  -2.0783   -7.9024
 7MR  CAT   C  CR6   0   0.293   4.4618  -1.1832   -6.8879
 7MR  OAU   O  O2    0  -0.500   4.4620  -1.6271   -5.5823
 7MR  CAV   C  CR6   0   0.394   3.3693  -1.4398   -4.8158
 7MR  CAJ   C  CR16  0  -0.333   2.1840  -0.8786   -5.2860
 7MR  CAK   C  CR16  0  -0.213   1.1129  -0.7276   -4.4230
 7MR  CAW   C  CR16  0  -0.315   3.4782  -1.8536   -3.4869
 7MR  CAX   C  CR16  0  -0.217   2.4089  -1.7039   -2.6295
 7MR  CAL   C  CR6   0  -0.201   1.2289  -1.1369   -3.1021
 7MR  SAM   S  S     0   1.216  -0.1320  -0.9282   -2.0088
 7MR  OAY   O  OS    0  -0.650  -1.3637  -0.8766   -2.7963
 7MR  OAC   O  OS    0  -0.641  -0.0321  -1.9056   -0.9295
 7MR  CAN   C  CH2   0  -0.652   0.1703   0.7187   -1.3252
 7MR  CAO   C  CT    0  -0.245  -0.8739   1.1664   -0.2898
 7MR  CAP   C  CT    0   1.063  -0.4228   2.5271    0.2803
 7MR  FBA   F  F     0  -0.304   0.7898   2.4833    0.8476
 7MR  FAF   F  F     0  -0.299  -1.2819   2.9392    1.2162
 7MR  FAQ   F  F     0  -0.291  -0.3701   3.4631   -0.6628
 7MR  NAZ   N  NH2   0  -0.791  -2.1382   1.4130   -0.9275
 7MR  CAE   C  C     0   0.515  -1.0063   0.1391    0.8852
 7MR  OAB   O  O     0  -0.436  -2.0895  -0.3261    1.1673
 7MR  NAD   N  NH1   0  -0.358   0.1252  -0.1585    1.5350
 7MR  OAA   O  OH1   0  -0.533   0.1085  -1.0815    2.5318
 7MR  HAI   H  HCR6  0   0.278   5.0321   0.8171   -6.3541
 7MR  HAH   H  HCR6  0   0.267   5.1065   1.5816   -8.7054
 7MR  HAG   H  HCR6  0   0.263   4.5835   0.0068  -10.5407
 7MR  HAR   H  HCR6  0   0.267   3.9845  -2.3363  -10.0193
 7MR  HAS   H  HCR6  0   0.277   3.9052  -3.1027   -7.6661
 7MR  HAJ   H  HCR6  0   0.298   2.0793  -0.5619   -6.3144
 7MR  HAK   H  HCR6  0   0.295   0.1945  -0.2944   -4.7952
 7MR  HAW   H  HCR6  0   0.289   4.4015  -2.2941   -3.1348
 7MR  HAX   H  HCR6  0   0.292   2.5016  -2.0316   -1.6028
 7MR  HAN1  H  HCH2  0   0.350   0.1710   1.4008   -2.1774
 7MR  HAN2  H  HCH2  0   0.331   1.1835   0.6923   -0.9230
 7MR  HAZ1  H  HNH2  0   0.372  -2.8964   1.3507   -0.2604
 7MR  HAZ2  H  HNH2  0   0.373  -2.3297   0.7334   -1.6500
 7MR  HNAD  H  HNH1  0   0.420   1.0460   0.1517    1.2653
 7MR  HOAA  H  HOH1  0   0.477   0.1689  -1.9480    2.1037

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
 7MR  CAI  CAT   aromatic  1.386  0.020  1.386
 7MR  CAI  CAH   aromatic  1.388  0.020  1.388
 7MR  CAI  HAI   single    0.930  0.020  1.080
 7MR  CAH  CAG   aromatic  1.389  0.020  1.389
 7MR  CAH  HAH   single    0.930  0.020  1.080
 7MR  CAG  CAR   aromatic  1.389  0.020  1.389
 7MR  CAG  HAG   single    0.930  0.020  1.080
 7MR  CAR  CAS   aromatic  1.389  0.020  1.389
 7MR  CAR  HAR   single    0.930  0.020  1.080
 7MR  CAS  CAT   aromatic  1.385  0.020  1.385
 7MR  CAS  HAS   single    0.930  0.020  1.080
 7MR  CAT  OAU   single    1.379  0.020  1.379
 7MR  OAU  CAV   single    1.348  0.020  1.348
 7MR  CAV  CAW   aromatic  1.396  0.020  1.396
 7MR  CAV  CAJ   aromatic  1.393  0.020  1.393
 7MR  CAJ  CAK   aromatic  1.384  0.020  1.384
 7MR  CAJ  HAJ   single    0.930  0.020  1.080
 7MR  CAK  CAL   aromatic  1.388  0.020  1.388
 7MR  CAK  HAK   single    0.930  0.020  1.080
 7MR  CAW  CAX   aromatic  1.379  0.020  1.379
 7MR  CAW  HAW   single    0.930  0.020  1.080
 7MR  CAX  CAL   aromatic  1.392  0.020  1.392
 7MR  CAX  HAX   single    0.930  0.020  1.080
 7MR  CAL  SAM   single    1.758  0.020  1.758
 7MR  SAM  CAN   single    1.808  0.020  1.808
 7MR  SAM  OAC   double    1.460  0.020  1.460
 7MR  SAM  OAY   double    1.463  0.020  1.463
 7MR  CAN  CAO   single    1.537  0.020  1.537
 7MR  CAN  HAN1  single    0.970  0.020  1.090
 7MR  CAN  HAN2  single    0.970  0.020  1.090
 7MR  CAO  CAP   single    1.543  0.020  1.543
 7MR  CAO  CAE   single    1.566  0.020  1.566
 7MR  CAO  NAZ   single    1.437  0.020  1.437
 7MR  CAP  FBA   single    1.339  0.020  1.339
 7MR  CAP  FAF   single    1.336  0.020  1.336
 7MR  CAP  FAQ   single    1.330  0.020  1.330
 7MR  NAZ  HAZ1  single    0.890  0.020  1.040
 7MR  NAZ  HAZ2  single    0.890  0.020  1.040
 7MR  CAE  NAD   single    1.338  0.020  1.338
 7MR  CAE  OAB   double    1.212  0.020  1.212
 7MR  NAD  OAA   single    1.359  0.020  1.359
 7MR  NAD  HNAD  single    0.860  0.020  1.020
 7MR  OAA  HOAA  single    0.850  0.020  0.980

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
 7MR  HAI   CAI  CAT   120.35  3.000
 7MR  HAI   CAI  CAH   120.67  3.000
 7MR  CAT   CAI  CAH   118.98  3.000
 7MR  HAH   CAH  CAG   120.14  3.000
 7MR  HAH   CAH  CAI   119.51  3.000
 7MR  CAG   CAH  CAI   120.35  3.000
 7MR  HAG   CAG  CAR   120.05  3.000
 7MR  HAG   CAG  CAH   120.06  3.000
 7MR  CAR   CAG  CAH   119.88  3.000
 7MR  HAR   CAR  CAS   119.52  3.000
 7MR  HAR   CAR  CAG   120.16  3.000
 7MR  CAS   CAR  CAG   120.32  3.000
 7MR  HAS   CAS  CAT   120.19  3.000
 7MR  HAS   CAS  CAR   120.79  3.000
 7MR  CAT   CAS  CAR   119.01  3.000
 7MR  OAU   CAT  CAS   119.03  3.000
 7MR  OAU   CAT  CAI   119.48  3.000
 7MR  CAS   CAT  CAI   121.45  3.000
 7MR  CAV   OAU  CAT   119.58  3.000
 7MR  CAW   CAV  CAJ   120.46  3.000
 7MR  CAJ   CAV  OAU   123.63  3.000
 7MR  CAW   CAV  OAU   115.91  3.000
 7MR  HAJ   CAJ  CAK   119.10  3.000
 7MR  HAJ   CAJ  CAV   121.42  3.000
 7MR  CAK   CAJ  CAV   119.47  3.000
 7MR  HAK   CAK  CAL   121.11  3.000
 7MR  HAK   CAK  CAJ   119.11  3.000
 7MR  CAL   CAK  CAJ   119.79  3.000
 7MR  HAW   CAW  CAX   120.24  3.000
 7MR  HAW   CAW  CAV   119.81  3.000
 7MR  CAX   CAW  CAV   119.95  3.000
 7MR  HAX   CAX  CAL   121.22  3.000
 7MR  HAX   CAX  CAW   119.40  3.000
 7MR  CAL   CAX  CAW   119.38  3.000
 7MR  SAM   CAL  CAX   119.57  3.000
 7MR  SAM   CAL  CAK   119.49  3.000
 7MR  CAX   CAL  CAK   120.94  3.000
 7MR  CAN   SAM  OAC   108.60  3.000
 7MR  OAC   SAM  OAY   118.64  3.000
 7MR  CAN   SAM  OAY   108.19  3.000
 7MR  OAY   SAM  CAL   108.73  3.000
 7MR  OAC   SAM  CAL   109.11  3.000
 7MR  CAN   SAM  CAL   102.35  3.000
 7MR  HAN2  CAN  HAN1  107.61  3.000
 7MR  HAN2  CAN  CAO   112.94  3.000
 7MR  HAN1  CAN  CAO   110.14  3.000
 7MR  HAN2  CAN  SAM   105.82  3.000
 7MR  HAN1  CAN  SAM   105.91  3.000
 7MR  CAO   CAN  SAM   113.97  3.000
 7MR  CAE   CAO  NAZ   111.77  3.000
 7MR  NAZ   CAO  CAP   105.65  3.000
 7MR  CAE   CAO  CAP   109.03  3.000
 7MR  NAZ   CAO  CAN   110.41  3.000
 7MR  CAE   CAO  CAN   111.82  3.000
 7MR  CAP   CAO  CAN   107.89  3.000
 7MR  FAQ   CAP  FAF   107.77  3.000
 7MR  FAQ   CAP  FBA   106.71  3.000
 7MR  FAF   CAP  FBA   107.19  3.000
 7MR  FAQ   CAP  CAO   111.74  3.000
 7MR  FAF   CAP  CAO   110.06  3.000
 7MR  FBA   CAP  CAO   113.10  3.000
 7MR  HAZ2  NAZ  HAZ1  106.74  3.000
 7MR  HAZ2  NAZ  CAO   111.63  3.000
 7MR  HAZ1  NAZ  CAO   110.86  3.000
 7MR  NAD   CAE  OAB   123.86  3.000
 7MR  OAB   CAE  CAO   120.12  3.000
 7MR  NAD   CAE  CAO   116.01  3.000
 7MR  HNAD  NAD  OAA   114.60  3.000
 7MR  HNAD  NAD  CAE   125.02  3.000
 7MR  OAA   NAD  CAE   119.80  3.000
 7MR  HOAA  OAA  NAD   106.43  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
 7MR  CONST_01  CAR   CAS  CAT  CAI     0.00   0.0  0
 7MR  CONST_02  CAR   CAG  CAH  CAI     0.00   0.0  0
 7MR  CONST_03  CAS   CAT  CAI  CAH     0.00   0.0  0
 7MR  CONST_04  CAS   CAR  CAG  CAH     0.00   0.0  0
 7MR  CONST_05  CAT   CAI  CAH  CAG     0.00   0.0  0
 7MR  CONST_06  CAT   CAS  CAR  CAG     0.00   0.0  0
 7MR  CONST_07  CAL   CAX  CAW  CAV     0.00   0.0  0
 7MR  CONST_08  CAL   CAK  CAJ  CAV     0.00   0.0  0
 7MR  CONST_09  CAX   CAW  CAV  CAJ     0.00   0.0  0
 7MR  CONST_10  CAX   CAL  CAK  CAJ     0.00   0.0  0
 7MR  CONST_11  CAW   CAV  CAJ  CAK     0.00   0.0  0
 7MR  CONST_12  CAW   CAX  CAL  CAK     0.00   0.0  0
 7MR  CONST_13  OAU   CAT  CAI  CAH   180.00   0.0  0
 7MR  CONST_14  OAU   CAT  CAS  CAR   180.00   0.0  0
 7MR  CONST_15  CAX   CAW  CAV  OAU   180.00   0.0  0
 7MR  CONST_16  CAK   CAJ  CAV  OAU   180.00   0.0  0
 7MR  CONST_17  SAM   CAL  CAK  CAJ   180.00   0.0  0
 7MR  CONST_18  SAM   CAL  CAX  CAW   180.00   0.0  0
 7MR  CONST_19  HAS   CAS  CAT  CAI   180.00   0.0  0
 7MR  CONST_20  HAG   CAG  CAH  CAI   180.00   0.0  0
 7MR  CONST_21  HAR   CAR  CAG  CAH   180.00   0.0  0
 7MR  CONST_22  HAI   CAI  CAH  CAG   180.00   0.0  0
 7MR  CONST_23  HAH   CAH  CAG  CAR   180.00   0.0  0
 7MR  CONST_24  HAX   CAX  CAW  CAV   180.00   0.0  0
 7MR  CONST_25  HAK   CAK  CAJ  CAV   180.00   0.0  0
 7MR  CONST_26  HAW   CAW  CAV  CAJ   180.00   0.0  0
 7MR  CONST_27  HAJ   CAJ  CAV  CAW   180.00   0.0  0
 7MR  CONST_28  OAA   NAD  CAE  CAO   180.00   0.0  0
 7MR  CONST_29  OAA   NAD  CAE  OAB     0.00   0.0  0
 7MR  CONST_30  HNAD  NAD  CAE  CAO     0.00   0.0  0
 7MR  Var_01    CAW   CAV  OAU  CAT  -176.67  30.0  2
 7MR  Var_02    CAN   SAM  CAL  CAK   -89.99  30.0  2
 7MR  Var_03    CAO   CAN  SAM  CAL  -178.81  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
 7MR  chir_01  CAO  CAP  CAE  NAZ  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
 7MR  plan-1  CAI   0.020
 7MR  plan-1  CAH   0.020
 7MR  plan-1  CAG   0.020
 7MR  plan-1  CAR   0.020
 7MR  plan-1  CAS   0.020
 7MR  plan-1  CAT   0.020
 7MR  plan-1  OAU   0.020
 7MR  plan-1  HAI   0.020
 7MR  plan-1  HAH   0.020
 7MR  plan-1  HAG   0.020
 7MR  plan-1  HAR   0.020
 7MR  plan-1  HAS   0.020
 7MR  plan-2  OAU   0.020
 7MR  plan-2  CAV   0.020
 7MR  plan-2  CAJ   0.020
 7MR  plan-2  CAK   0.020
 7MR  plan-2  CAW   0.020
 7MR  plan-2  CAX   0.020
 7MR  plan-2  CAL   0.020
 7MR  plan-2  SAM   0.020
 7MR  plan-2  HAJ   0.020
 7MR  plan-2  HAK   0.020
 7MR  plan-2  HAW   0.020
 7MR  plan-2  HAX   0.020
 7MR  plan-3  CAO   0.020
 7MR  plan-3  CAE   0.020
 7MR  plan-3  OAB   0.020
 7MR  plan-3  NAD   0.020
 7MR  plan-3  OAA   0.020
 7MR  plan-3  HNAD  0.020

