# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 15:17:26 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: 2-[(phenylsulfonyl)amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1c2CCCCc2ccc1N[S](=O)(=O)c3ccccc3
#
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
 A75  A75  '2-[(phenylsulfonyl)amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid'  ligand  40  23  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A75
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
 A75  C1    C  CH2   0  -0.444   4.9341  -1.2221  -0.1082
 A75  C2    C  CH2   0  -0.496   3.9782  -1.6141  -1.2213
 A75  C3    C  CR6   0   0.068   2.6785  -0.8493  -1.1842
 A75  C4    C  CR6   0   0.076   2.2173  -0.2200  -0.0222
 A75  C5    C  CH2   0  -0.522   3.0714  -0.2161   1.2283
 A75  C6    C  CH2   0  -0.444   4.1921  -1.2454   1.2157
 A75  C7    C  CR16  0  -0.304   1.9225  -0.7745  -2.3507
 A75  C8    C  CR16  0  -0.247   0.7437  -0.0611  -2.4064
 A75  C9    C  CR6   0   0.236   0.2813   0.5839  -1.2690
 A75  C10   C  CR6   0  -0.039   0.9976   0.4772  -0.0699
 A75  C11   C  C     0   0.461   0.4409   1.1771   1.1269
 A75  O12   O  OH1   0  -0.561   0.2843   0.3867   2.1703
 A75  O13   O  O     0  -0.433   0.1236   2.3441   1.1234
 A75  N14   N  NC1   0  -0.818  -0.9200   1.3313  -1.3689
 A75  S15   S  S     0   1.362  -2.3780   0.5293  -1.3478
 A75  C16   C  CR6   0  -0.213  -2.4510  -0.2899   0.2180
 A75  O17   O  OS    0  -0.649  -3.3885   1.5708  -1.3880
 A75  O18   O  OS    0  -0.639  -2.3280  -0.4855  -2.3834
 A75  C19   C  CR16  0  -0.217  -1.8872  -1.5534   0.3468
 A75  C20   C  CR16  0  -0.232  -1.9016  -2.1689   1.5886
 A75  C21   C  CR16  0  -0.232  -2.4718  -1.5266   2.6788
 A75  C22   C  CR16  0  -0.245  -3.0315  -0.2634   2.5355
 A75  C23   C  CR16  0  -0.237  -3.0220   0.3668   1.3012
 A75  H11   H  HCH2  0   0.224   5.3347  -0.2201  -0.2910
 A75  H12A  H  HCH2  0   0.239   5.7847  -1.9059  -0.0929
 A75  H21A  H  HCH2  0   0.251   4.4437  -1.4796  -2.1999
 A75  H22A  H  HCH2  0   0.248   3.7546  -2.6834  -1.1402
 A75  H51   H  HCH2  0   0.251   3.5060   0.7844   1.3329
 A75  H52   H  HCH2  0   0.266   2.4592  -0.3689   2.1137
 A75  H61   H  HCH2  0   0.241   4.8680  -1.0457   2.0492
 A75  H62   H  HCH2  0   0.225   3.7800  -2.2455   1.3827
 A75  H7    H  HCR6  0   0.258   2.2867  -1.2632  -3.2467
 A75  H8    H  HCR6  0   0.269   0.1940   0.0245  -3.3329
 A75  H12   H  HOH1  0   0.488  -0.0839   0.8842   2.9171
 A75  H14   H  HNC1  0   0.420  -0.9486   2.1790  -0.8111
 A75  H19   H  HCR6  0   0.284  -1.4478  -2.0577  -0.5031
 A75  H20   H  HCR6  0   0.272  -1.4679  -3.1530   1.7028
 A75  H21   H  HCR6  0   0.273  -2.4825  -2.0133   3.6451
 A75  H22   H  HCR6  0   0.274  -3.4809   0.2324   3.3852
 A75  H23   H  HCR6  0   0.286  -3.4622   1.3485   1.1900

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
 A75  C1   C2    single    1.519  0.020  1.519
 A75  C1   C6    single    1.518  0.020  1.518
 A75  C1   H11   single    0.970  0.020  1.090
 A75  C1   H12A  single    0.970  0.020  1.090
 A75  C2   C3    single    1.508  0.020  1.508
 A75  C2   H21A  single    0.970  0.020  1.090
 A75  C2   H22A  single    0.970  0.020  1.090
 A75  C3   C4    aromatic  1.400  0.020  1.400
 A75  C3   C7    aromatic  1.392  0.020  1.392
 A75  C4   C5    single    1.514  0.020  1.514
 A75  C4   C10   aromatic  1.406  0.020  1.406
 A75  C5   C6    single    1.522  0.020  1.522
 A75  C5   H51   single    0.970  0.020  1.090
 A75  C5   H52   single    0.970  0.020  1.090
 A75  C6   H61   single    0.970  0.020  1.090
 A75  C6   H62   single    0.970  0.020  1.090
 A75  C7   C8    aromatic  1.379  0.020  1.379
 A75  C7   H7    single    0.930  0.020  1.080
 A75  C8   C9    aromatic  1.387  0.020  1.387
 A75  C8   H8    single    0.930  0.020  1.080
 A75  C9   C10   aromatic  1.401  0.020  1.401
 A75  C9   N14   single    1.418  0.020  1.418
 A75  C10  C11   single    1.494  0.020  1.494
 A75  C11  O12   single    1.318  0.020  1.318
 A75  C11  O13   double    1.209  0.020  1.209
 A75  O12  H12   single    0.850  0.020  0.980
 A75  N14  S15   single    1.664  0.020  1.664
 A75  N14  H14   single    0.890  0.020  1.040
 A75  S15  C16   single    1.769  0.020  1.769
 A75  S15  O17   double    1.452  0.020  1.452
 A75  S15  O18   double    1.451  0.020  1.451
 A75  C16  C19   aromatic  1.390  0.020  1.390
 A75  C16  C23   aromatic  1.389  0.020  1.389
 A75  C19  C20   aromatic  1.386  0.020  1.386
 A75  C19  H19   single    0.930  0.020  1.080
 A75  C20  C21   aromatic  1.388  0.020  1.388
 A75  C20  H20   single    0.930  0.020  1.080
 A75  C21  C22   aromatic  1.389  0.020  1.389
 A75  C21  H21   single    0.930  0.020  1.080
 A75  C22  C23   aromatic  1.386  0.020  1.386
 A75  C22  H22   single    0.930  0.020  1.080
 A75  C23  H23   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
 A75  H12A  C1   H11   106.90  3.000
 A75  H12A  C1   C6    111.05  3.000
 A75  H11   C1   C6    109.80  3.000
 A75  H12A  C1   C2    109.82  3.000
 A75  H11   C1   C2    110.14  3.000
 A75  C6    C1   C2    109.13  3.000
 A75  H22A  C2   H21A  105.88  3.000
 A75  H22A  C2   C3    108.50  3.000
 A75  H21A  C2   C3    109.08  3.000
 A75  H22A  C2   C1    109.04  3.000
 A75  H21A  C2   C1    110.90  3.000
 A75  C3    C2   C1    113.16  3.000
 A75  C7    C3   C4    119.51  3.000
 A75  C7    C3   C2    118.33  3.000
 A75  C4    C3   C2    122.16  3.000
 A75  C10   C4   C5    121.07  3.000
 A75  C10   C4   C3    118.73  3.000
 A75  C5    C4   C3    120.06  3.000
 A75  H52   C5   H51   105.89  3.000
 A75  H52   C5   C6    109.05  3.000
 A75  H51   C5   C6    109.05  3.000
 A75  H52   C5   C4    110.76  3.000
 A75  H51   C5   C4    107.75  3.000
 A75  C6    C5   C4    114.01  3.000
 A75  H62   C6   H61   106.49  3.000
 A75  H62   C6   C5    109.84  3.000
 A75  H61   C6   C5    109.02  3.000
 A75  H62   C6   C1    109.34  3.000
 A75  H61   C6   C1    111.13  3.000
 A75  C5    C6   C1    110.90  3.000
 A75  H7    C7   C8    119.15  3.000
 A75  H7    C7   C3    119.09  3.000
 A75  C8    C7   C3    121.73  3.000
 A75  H8    C8   C9    119.78  3.000
 A75  H8    C8   C7    120.69  3.000
 A75  C9    C8   C7    119.50  3.000
 A75  N14   C9   C10   122.24  3.000
 A75  N14   C9   C8    118.01  3.000
 A75  C10   C9   C8    119.75  3.000
 A75  C11   C10  C9    117.36  3.000
 A75  C11   C10  C4    121.90  3.000
 A75  C9    C10  C4    120.70  3.000
 A75  O13   C11  O12   123.34  3.000
 A75  O13   C11  C10   123.19  3.000
 A75  O12   C11  C10   113.42  3.000
 A75  H12   O12  C11   110.31  3.000
 A75  H14   N14  S15   111.77  3.000
 A75  H14   N14  C9    115.16  3.000
 A75  S15   N14  C9    119.15  3.000
 A75  O18   S15  O17   120.40  3.000
 A75  O18   S15  C16   108.02  3.000
 A75  O17   S15  C16   109.15  3.000
 A75  O18   S15  N14   107.33  3.000
 A75  O17   S15  N14   105.29  3.000
 A75  C16   S15  N14   105.70  3.000
 A75  C23   C16  C19   121.62  3.000
 A75  C23   C16  S15   119.22  3.000
 A75  C19   C16  S15   119.11  3.000
 A75  H19   C19  C20   120.08  3.000
 A75  H19   C19  C16   121.06  3.000
 A75  C20   C19  C16   118.86  3.000
 A75  H20   C20  C21   120.19  3.000
 A75  H20   C20  C19   119.64  3.000
 A75  C21   C20  C19   120.17  3.000
 A75  H21   C21  C22   119.82  3.000
 A75  H21   C21  C20   119.83  3.000
 A75  C22   C21  C20   120.35  3.000
 A75  H22   C22  C23   119.61  3.000
 A75  H22   C22  C21   120.21  3.000
 A75  C23   C22  C21   120.17  3.000
 A75  H23   C23  C22   120.10  3.000
 A75  H23   C23  C16   121.07  3.000
 A75  C22   C23  C16   118.83  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
 A75  CONST_01  C9   C10  C4   C3     0.00   0.0  0
 A75  CONST_02  C9   C8   C7   C3     0.00   0.0  0
 A75  CONST_03  C8   C7   C3   C4     0.00   0.0  0
 A75  CONST_04  C8   C9   C10  C4     0.00   0.0  0
 A75  CONST_05  C10  C4   C3   C7     0.00   0.0  0
 A75  CONST_06  C10  C9   C8   C7     0.00   0.0  0
 A75  CONST_07  C21  C20  C19  C16    0.00   0.0  0
 A75  CONST_08  C21  C22  C23  C16    0.00   0.0  0
 A75  CONST_09  C22  C23  C16  C19    0.00   0.0  0
 A75  CONST_10  C22  C21  C20  C19    0.00   0.0  0
 A75  CONST_11  C23  C16  C19  C20    0.00   0.0  0
 A75  CONST_12  C23  C22  C21  C20    0.00   0.0  0
 A75  CONST_13  C11  C10  C4   C3   180.00   0.0  0
 A75  CONST_14  N14  C9   C10  C4   180.00   0.0  0
 A75  CONST_15  C11  C10  C4   C5     0.00   0.0  0
 A75  CONST_16  N14  C9   C8   C7   180.00   0.0  0
 A75  CONST_17  C11  C10  C9   C8   180.00   0.0  0
 A75  CONST_18  C20  C19  C16  S15  180.00   0.0  0
 A75  CONST_19  C22  C23  C16  S15  180.00   0.0  0
 A75  CONST_20  H7   C7   C3   C2     0.00   0.0  0
 A75  CONST_21  H8   C8   C7   C3   180.00   0.0  0
 A75  CONST_22  H20  C20  C19  C16  180.00   0.0  0
 A75  CONST_23  H22  C22  C23  C16  180.00   0.0  0
 A75  CONST_24  H23  C23  C16  C19  180.00   0.0  0
 A75  CONST_25  H21  C21  C20  C19  180.00   0.0  0
 A75  CONST_26  H19  C19  C20  C21  180.00   0.0  0
 A75  CONST_30  H12  O12  C11  C10  180.00   0.0  0
 A75  Var_01    C4   C3   C2   C1   -21.01  30.0  1
 A75  Var_02    C4   C5   C6   C1    46.29  30.0  1
 A75  Var_03    C5   C6   C1   C2   -63.06  30.0  1
 A75  Var_04    C6   C1   C2   C3    49.53  30.0  1
 A75  Var_05    C6   C5   C4   C3   -16.67  30.0  1
 A75  Var_06    O12  C11  C10  C4   -56.39  30.0  2
 A75  Var_07    C16  S15  N14  C9    61.33  30.0  3
 A75  Var_08    C19  C16  S15  N14  -86.75  30.0  2

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
 A75  plan-1  S15  0.020
 A75  plan-1  C16  0.020
 A75  plan-1  C19  0.020
 A75  plan-1  C20  0.020
 A75  plan-1  C21  0.020
 A75  plan-1  C22  0.020
 A75  plan-1  C23  0.020
 A75  plan-1  H19  0.020
 A75  plan-1  H20  0.020
 A75  plan-1  H21  0.020
 A75  plan-1  H22  0.020
 A75  plan-1  H23  0.020
 A75  plan-2  C2   0.020
 A75  plan-2  C3   0.020
 A75  plan-2  C4   0.020
 A75  plan-2  C5   0.020
 A75  plan-2  C7   0.020
 A75  plan-2  C8   0.020
 A75  plan-2  C9   0.020
 A75  plan-2  C10  0.020
 A75  plan-2  C11  0.020
 A75  plan-2  N14  0.020
 A75  plan-2  H7   0.020
 A75  plan-2  H8   0.020
 A75  plan-3  C9   0.020
 A75  plan-3  N14  0.020
 A75  plan-3  S15  0.020
 A75  plan-3  H14  0.020
 A75  plan-4  C10  0.020
 A75  plan-4  C11  0.020
 A75  plan-4  O12  0.020
 A75  plan-4  O13  0.020
 A75  plan-4  H12  0.020

