# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 03:03:29 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  39  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  -0.439   4.8875  -1.2964  -0.0918
 A75  C2    C  CH2    0  -0.494   3.9167  -1.6794  -1.1944
 A75  C3    C  CR6    0   0.060   2.6260  -0.8958  -1.1507
 A75  C4    C  CR6    0   0.035   2.1818  -0.2394   0.0047
 A75  C5    C  CH2    0  -0.506   3.0431  -0.2620   1.2509
 A75  C6    C  CH2    0  -0.443   4.1486  -1.3070   1.2335
 A75  C7    C  CR16   0  -0.320   1.8636  -0.8361  -2.3144
 A75  C8    C  CR16   0  -0.252   0.6893  -0.1169  -2.3658
 A75  C9    C  CR6    0   0.207   0.2512   0.5486  -1.2290
 A75  C10   C  CR6    0  -0.118   0.9726   0.4857  -0.0274
 A75  C11   C  C      0   0.426   0.4221   1.2373   1.1894
 A75  O12   O  OC    -1  -0.533   0.5449   0.7382   2.3100
 A75  O13   O  O      0  -0.613  -0.1468   2.3368   0.9393
 A75  N14   N  NC1    0  -0.811  -0.9270   1.3414  -1.3128
 A75  S15   S  S      0   1.347  -2.3833   0.5595  -1.3397
 A75  C16   C  C      0  -0.200  -2.4603  -0.3580   0.1724
 A75  O17   O  OS     0  -0.666  -3.3936   1.6062  -1.3064
 A75  O18   O  OS     0  -0.655  -2.3796  -0.3917  -2.4399
 A75  C19   C  C1     0  -0.214  -1.9098  -1.6323   0.2194
 A75  C20   C  C1     0  -0.241  -1.9061  -2.3182   1.4241
 A75  C21   C  C1     0  -0.235  -2.4433  -1.7315   2.5614
 A75  C22   C  C1     0  -0.238  -2.9879  -0.4555   2.5007
 A75  C23   C  C1     0  -0.228  -2.9948   0.2429   1.3044
 A75  H11   H  HCH2   0   0.217   5.2974  -0.2987  -0.2792
 A75  H12A  H  HCH2   0   0.231   5.7316  -1.9892  -0.0806
 A75  H21A  H  HCH2   0   0.242   4.3770  -1.5561  -2.1776
 A75  H22A  H  HCH2   0   0.238   3.6850  -2.7468  -1.1064
 A75  H51   H  HCH2   0   0.228   3.4934   0.7306   1.3698
 A75  H52   H  HCH2   0   0.264   2.4116  -0.3998   2.1231
 A75  H61   H  HCH2   0   0.231   4.8302  -1.1222   2.0667
 A75  H62   H  HCH2   0   0.216   3.7242  -2.3031   1.3988
 A75  H7    H  HCR6   0   0.242   2.2170  -1.3427  -3.2054
 A75  H8    H  HCR6   0   0.250   0.1291  -0.0405  -3.2872
 A75  H14   H  HNC1   0   0.416  -0.8856   2.0236  -0.5233
 A75  H19   H  H      0   0.277  -1.4936  -2.0903  -0.6673
 A75  H20   H  H      0   0.267  -1.4834  -3.3128   1.4722
 A75  H21   H  H      0   0.267  -2.4392  -2.2723   3.4988
 A75  H22   H  H      0   0.267  -3.4085  -0.0016   3.3878
 A75  H23   H  H      0   0.277  -3.4211   1.2356   1.2586

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    1.518  0.020  1.518
 A75  C1   C6    single    1.517  0.020  1.517
 A75  C1   H11   single    0.970  0.020  1.090
 A75  C1   H12A  single    0.970  0.020  1.090
 A75  C2   C3    single    1.511  0.020  1.511
 A75  C2   H21A  single    0.970  0.020  1.090
 A75  C2   H22A  single    0.970  0.020  1.090
 A75  C3   C4    aromatic  1.401  0.020  1.401
 A75  C3   C7    aromatic  1.392  0.020  1.392
 A75  C4   C5    single    1.515  0.020  1.515
 A75  C4   C10   aromatic  1.410  0.020  1.410
 A75  C5   C6    single    1.521  0.020  1.521
 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  1.378  0.020  1.378
 A75  C7   H7    single    0.930  0.020  1.080
 A75  C8   C9    aromatic  1.388  0.020  1.388
 A75  C8   H8    single    0.930  0.020  1.080
 A75  C9   C10   aromatic  1.403  0.020  1.403
 A75  C9   N14   single    1.423  0.020  1.423
 A75  C10  C11   single    1.532  0.020  1.532
 A75  C11  O12   deloc     1.233  0.020  1.233
 A75  C11  O13   deloc     1.263  0.020  1.263
 A75  N14  S15   single    1.653  0.020  1.653
 A75  N14  H14   single    0.890  0.020  1.040
 A75  S15  C16   single    1.770  0.020  1.770
 A75  S15  O17   double    1.455  0.020  1.455
 A75  S15  O18   double    1.454  0.020  1.454
 A75  C16  C19   aromatic  1.389  0.020  1.389
 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  1.385  0.020  1.385
 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   106.89  3.000
 A75  H12A  C1   C6    111.29  3.000
 A75  H11   C1   C6    109.76  3.000
 A75  H12A  C1   C2    109.98  3.000
 A75  H11   C1   C2    110.18  3.000
 A75  C6    C1   C2    108.74  3.000
 A75  H22A  C2   H21A  105.74  3.000
 A75  H22A  C2   C3    108.80  3.000
 A75  H21A  C2   C3    109.11  3.000
 A75  H22A  C2   C1    108.82  3.000
 A75  H21A  C2   C1    110.84  3.000
 A75  C3    C2   C1    113.24  3.000
 A75  C7    C3   C4    119.70  3.000
 A75  C7    C3   C2    117.77  3.000
 A75  C4    C3   C2    122.53  3.000
 A75  C10   C4   C5    120.92  3.000
 A75  C10   C4   C3    119.60  3.000
 A75  C5    C4   C3    119.41  3.000
 A75  H52   C5   H51   105.47  3.000
 A75  H52   C5   C6    110.17  3.000
 A75  H51   C5   C6    108.95  3.000
 A75  H52   C5   C4    109.39  3.000
 A75  H51   C5   C4    108.01  3.000
 A75  C6    C5   C4    114.45  3.000
 A75  H62   C6   H61   106.29  3.000
 A75  H62   C6   C5    109.96  3.000
 A75  H61   C6   C5    109.18  3.000
 A75  H62   C6   C1    109.07  3.000
 A75  H61   C6   C1    111.18  3.000
 A75  C5    C6   C1    111.04  3.000
 A75  H7    C7   C8    119.41  3.000
 A75  H7    C7   C3    119.23  3.000
 A75  C8    C7   C3    121.34  3.000
 A75  H8    C8   C9    120.04  3.000
 A75  H8    C8   C7    120.68  3.000
 A75  C9    C8   C7    119.25  3.000
 A75  N14   C9   C10   120.09  3.000
 A75  N14   C9   C8    118.71  3.000
 A75  C10   C9   C8    121.17  3.000
 A75  C11   C10  C9    118.25  3.000
 A75  C11   C10  C4    122.83  3.000
 A75  C9    C10  C4    118.91  3.000
 A75  O13   C11  O12   125.26  3.000
 A75  O13   C11  C10   115.57  3.000
 A75  O12   C11  C10   119.17  3.000
 A75  H14   N14  S15   110.87  3.000
 A75  H14   N14  C9    106.66  3.000
 A75  S15   N14  C9    117.84  3.000
 A75  O18   S15  O17   119.31  3.000
 A75  O18   S15  C16   107.89  3.000
 A75  O17   S15  C16   108.85  3.000
 A75  O18   S15  N14   108.63  3.000
 A75  O17   S15  N14   105.73  3.000
 A75  C16   S15  N14   105.64  3.000
 A75  C23   C16  C19   121.47  3.000
 A75  C23   C16  S15   119.26  3.000
 A75  C19   C16  S15   119.15  3.000
 A75  H19   C19  C20   120.14  3.000
 A75  H19   C19  C16   120.89  3.000
 A75  C20   C19  C16   118.97  3.000
 A75  H20   C20  C21   120.23  3.000
 A75  H20   C20  C19   119.64  3.000
 A75  C21   C20  C19   120.13  3.000
 A75  H21   C21  C22   119.90  3.000
 A75  H21   C21  C20   119.81  3.000
 A75  C22   C21  C20   120.29  3.000
 A75  H22   C22  C23   119.66  3.000
 A75  H22   C22  C21   120.15  3.000
 A75  C23   C22  C21   120.19  3.000
 A75  H23   C23  C22   120.09  3.000
 A75  H23   C23  C16   120.96  3.000
 A75  C22   C23  C16   118.95  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  Var_01    C4   C3   C2   C1   -20.31  30.0  1
 A75  Var_02    C4   C5   C6   C1    45.99  30.0  1
 A75  Var_03    C5   C6   C1   C2   -63.21  30.0  1
 A75  Var_04    C6   C1   C2   C3    49.56  30.0  1
 A75  Var_05    C6   C5   C4   C3   -15.29  30.0  1
 A75  Var_06    O12  C11  C10  C4   -37.97  30.0  2
 A75  Var_07    C16  S15  N14  C9    59.75  30.0  3
 A75  Var_08    C19  C16  S15  N14  -86.79  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

