# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 04:34:28 2020
#   Inital geometry file: a 140 line input string
#   Ligand name: 2-[({2-[(1Z)-3-(dimethylamino)prop-1-en-1-yl]-4-fluorophenyl}sulfonyl)amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C\C=C/c1cc(F)ccc1[S](=O)(=O)Nc2ccc3CCCCc3c2C(O)=O
#
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
 A84  A84  '2-[({2-[(1Z)-3-(dimethylamino)prop-1-en-1-yl]-4-fluorophenyl}sulfonyl)amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid'  ligand  55  30  .  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_A84
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
 A84  C1    C  CH2   0  -0.444  -6.3078   1.8101  -0.6262
 A84  C2    C  CH2   0  -0.498  -4.9365   2.4630  -0.6540
 A84  C3    C  CR6   0   0.071  -3.8021   1.4693  -0.6767
 A84  C4    C  CR6   0   0.075  -3.9653   0.1406  -0.2629
 A84  C5    C  CH2   0  -0.521  -5.3326  -0.3630   0.1463
 A84  C6    C  CH2   0  -0.445  -6.3332   0.7436   0.4529
 A84  C7    C  CR16  0  -0.303  -2.5581   1.9027  -1.1237
 A84  C8    C  CR16  0  -0.247  -1.4829   1.0418  -1.2072
 A84  C9    C  CR6   0   0.241  -1.6326  -0.2810  -0.8236
 A84  C10   C  CR6   0  -0.032  -2.8611  -0.7252  -0.3233
 A84  C11   C  C     0   0.454  -2.9582  -2.1616   0.0787
 A84  O12   O  O     0  -0.429  -2.6650  -3.0743  -0.6554
 A84  O13   O  OH1   0  -0.572  -3.3678  -2.3295   1.3222
 A84  N14   N  NC1   0  -0.824  -0.5006  -1.1331  -0.9576
 A84  S15   S  S     0   1.353   0.4737  -1.3489   0.3777
 A84  O16   O  OS    0  -0.632  -0.3250  -1.5462   1.5789
 A84  O17   O  OS    0  -0.638   1.4285  -2.3764   0.0045
 A84  C18   C  CR6   0  -0.288   1.2523   0.2345   0.5114
 A84  C19   C  CR6   0   0.160   2.2082   0.6516  -0.4278
 A84  C20   C  CR16  0  -0.465   2.7676   1.9140  -0.2556
 A84  C21   C  CR6   0   0.576   2.3927   2.6981   0.8191
 A84  C22   C  CR16  0  -0.418   1.4604   2.2867   1.7488
 A84  C23   C  CR16  0  -0.196   0.8885   1.0372   1.5841
 A84  F24   F  F     0  -0.300   2.9502   3.9038   0.9507
 A84  C25   C  C1    0  -0.292   2.6066  -0.1613  -1.5898
 A84  C26   C  C1    0  -0.186   3.8604  -0.4740  -1.9122
 A84  C27   C  CH2   0  -0.337   5.1094  -0.1538  -1.1521
 A84  N28   N  NT    0  -0.407   5.8849  -1.3576  -0.9048
 A84  C29   C  CH3   0  -0.519   7.2136  -1.0300  -0.4346
 A84  C30   C  CH3   0  -0.528   5.2069  -2.2343   0.0278
 A84  H11   H  HCH2  0   0.240  -7.0728   2.5678  -0.4478
 A84  H12   H  HCH2  0   0.225  -6.5303   1.3598  -1.5986
 A84  H21   H  HCH2  0   0.250  -4.8238   3.0973   0.2319
 A84  H22A  H  HCH2  0   0.253  -4.8423   3.1301  -1.5134
 A84  H51   H  HCH2  0   0.265  -5.2620  -1.0229   1.0080
 A84  H52   H  HCH2  0   0.252  -5.7234  -0.9764  -0.6733
 A84  H61   H  HCH2  0   0.225  -6.0967   1.1983   1.4197
 A84  H62   H  HCH2  0   0.242  -7.3271   0.3032   0.5491
 A84  H7    H  HCR6  0   0.258  -2.4385   2.9323  -1.4393
 A84  H8    H  HCR6  0   0.267  -0.5306   1.3827  -1.5906
 A84  H13   H  HOH1  0   0.490  -3.4243  -3.2753   1.5301
 A84  H14   H  HNC1  0   0.420  -0.6712  -2.0175  -1.4284
 A84  H20   H  HCR6  0   0.296   3.4814   2.2961  -0.9736
 A84  H22   H  HCR6  0   0.296   1.1788   2.9221   2.5771
 A84  H23   H  HCR6  0   0.296   0.1532   0.6994   2.3000
 A84  H25   H  H     0   0.272   1.8029  -0.5222  -2.2220
 A84  H26   H  H     0   0.253   4.0126  -1.0701  -2.8067
 A84  H271  H  HCH2  0   0.212   4.8797   0.3804  -0.2166
 A84  H272  H  HCH2  0   0.253   5.7217   0.5246  -1.7561
 A84  H291  H  HCH3  0   0.234   7.7896  -1.9436  -0.2828
 A84  H292  H  HCH3  0   0.233   7.7367  -0.4231  -1.1750
 A84  H293  H  HCH3  0   0.191   7.2127  -0.4749   0.5170
 A84  H301  H  HCH3  0   0.247   4.2211  -2.5057  -0.3489
 A84  H302  H  HCH3  0   0.232   5.7825  -3.1509   0.1631
 A84  H303  H  HCH3  0   0.189   5.0647  -1.7748   1.0193

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
 A84  C1   C2    single    1.519  0.020  1.519
 A84  C1   C6    single    1.517  0.020  1.517
 A84  C1   H11   single    0.970  0.020  1.090
 A84  C1   H12   single    0.970  0.020  1.090
 A84  C2   C3    single    1.508  0.020  1.508
 A84  C2   H21   single    0.970  0.020  1.090
 A84  C2   H22A  single    0.970  0.020  1.090
 A84  C3   C4    aromatic  1.401  0.020  1.401
 A84  C3   C7    aromatic  1.391  0.020  1.391
 A84  C4   C5    single    1.513  0.020  1.513
 A84  C4   C10   aromatic  1.404  0.020  1.404
 A84  C5   C6    single    1.523  0.020  1.523
 A84  C5   H51   single    0.970  0.020  1.090
 A84  C5   H52   single    0.970  0.020  1.090
 A84  C6   H61   single    0.970  0.020  1.090
 A84  C6   H62   single    0.970  0.020  1.090
 A84  C7   C8    aromatic  1.380  0.020  1.380
 A84  C7   H7    single    0.930  0.020  1.080
 A84  C8   C9    aromatic  1.385  0.020  1.385
 A84  C8   H8    single    0.930  0.020  1.080
 A84  C9   C10   aromatic  1.399  0.020  1.399
 A84  C9   N14   single    1.423  0.020  1.423
 A84  C10  C11   single    1.495  0.020  1.495
 A84  C11  O12   double    1.207  0.020  1.207
 A84  C11  O13   single    1.320  0.020  1.320
 A84  O13  H13   single    0.850  0.020  0.980
 A84  N14  S15   single    1.667  0.020  1.667
 A84  N14  H14   single    0.890  0.020  1.040
 A84  S15  O16   double    1.456  0.020  1.456
 A84  S15  O17   double    1.452  0.020  1.452
 A84  S15  C18   single    1.769  0.020  1.769
 A84  C18  C19   aromatic  1.404  0.020  1.404
 A84  C18  C23   aromatic  1.388  0.020  1.388
 A84  C19  C20   aromatic  1.391  0.020  1.391
 A84  C19  C25   single    1.473  0.020  1.473
 A84  C20  C21   aromatic  1.382  0.020  1.382
 A84  C20  H20   single    0.930  0.020  1.080
 A84  C21  C22   aromatic  1.379  0.020  1.379
 A84  C21  F24   single    1.335  0.020  1.335
 A84  C22  C23   aromatic  1.384  0.020  1.384
 A84  C22  H22   single    0.930  0.020  1.080
 A84  C23  H23   single    0.930  0.020  1.080
 A84  C25  C26   double    1.332  0.020  1.332
 A84  C25  H25   single    0.930  0.020  1.080
 A84  C26  C27   single    1.497  0.020  1.497
 A84  C26  H26   single    0.930  0.020  1.080
 A84  C27  N28   single    1.453  0.020  1.453
 A84  C27  H271  single    0.970  0.020  1.090
 A84  C27  H272  single    0.970  0.020  1.090
 A84  N28  C29   single    1.447  0.020  1.447
 A84  N28  C30   single    1.449  0.020  1.449
 A84  C29  H291  single    0.970  0.020  1.090
 A84  C29  H292  single    0.970  0.020  1.090
 A84  C29  H293  single    0.970  0.020  1.090
 A84  C30  H301  single    0.970  0.020  1.090
 A84  C30  H302  single    0.970  0.020  1.090
 A84  C30  H303  single    0.970  0.020  1.090

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
 A84  H12   C1   H11   106.76  3.000
 A84  H12   C1   C6    109.82  3.000
 A84  H11   C1   C6    111.10  3.000
 A84  H12   C1   C2    110.13  3.000
 A84  H11   C1   C2    109.72  3.000
 A84  C6    C1   C2    109.28  3.000
 A84  H22A  C2   H21   105.90  3.000
 A84  H22A  C2   C3    109.01  3.000
 A84  H21   C2   C3    108.44  3.000
 A84  H22A  C2   C1    110.78  3.000
 A84  H21   C2   C1    109.08  3.000
 A84  C3    C2   C1    113.33  3.000
 A84  C7    C3   C4    119.63  3.000
 A84  C7    C3   C2    118.17  3.000
 A84  C4    C3   C2    122.19  3.000
 A84  C10   C4   C5    121.12  3.000
 A84  C10   C4   C3    118.70  3.000
 A84  C5    C4   C3    120.04  3.000
 A84  H52   C5   H51   106.03  3.000
 A84  H52   C5   C6    108.84  3.000
 A84  H51   C5   C6    108.90  3.000
 A84  H52   C5   C4    107.83  3.000
 A84  H51   C5   C4    110.94  3.000
 A84  C6    C5   C4    113.97  3.000
 A84  H62   C6   H61   106.66  3.000
 A84  H62   C6   C5    108.84  3.000
 A84  H61   C6   C5    109.74  3.000
 A84  H62   C6   C1    111.20  3.000
 A84  H61   C6   C1    109.43  3.000
 A84  C5    C6   C1    110.89  3.000
 A84  H7    C7   C8    119.28  3.000
 A84  H7    C7   C3    119.24  3.000
 A84  C8    C7   C3    121.46  3.000
 A84  H8    C8   C9    119.62  3.000
 A84  H8    C8   C7    120.72  3.000
 A84  C9    C8   C7    119.65  3.000
 A84  N14   C9   C10   122.83  3.000
 A84  N14   C9   C8    117.36  3.000
 A84  C10   C9   C8    119.81  3.000
 A84  C11   C10  C9    117.28  3.000
 A84  C11   C10  C4    121.99  3.000
 A84  C9    C10  C4    120.67  3.000
 A84  O13   C11  O12   123.50  3.000
 A84  O13   C11  C10   113.31  3.000
 A84  O12   C11  C10   123.17  3.000
 A84  H13   O13  C11   110.12  3.000
 A84  H14   N14  S15   110.89  3.000
 A84  H14   N14  C9    115.54  3.000
 A84  S15   N14  C9    117.84  3.000
 A84  C18   S15  O17   111.31  3.000
 A84  C18   S15  O16   107.48  3.000
 A84  O17   S15  O16   118.49  3.000
 A84  C18   S15  N14   101.65  3.000
 A84  O17   S15  N14   105.68  3.000
 A84  O16   S15  N14   110.97  3.000
 A84  C23   C18  C19   121.58  3.000
 A84  C23   C18  S15   117.42  3.000
 A84  C19   C18  S15   121.00  3.000
 A84  C25   C19  C20   119.32  3.000
 A84  C25   C19  C18   123.23  3.000
 A84  C20   C19  C18   117.42  3.000
 A84  H20   C20  C21   119.63  3.000
 A84  H20   C20  C19   120.22  3.000
 A84  C21   C20  C19   120.13  3.000
 A84  F24   C21  C22   119.03  3.000
 A84  F24   C21  C20   118.42  3.000
 A84  C22   C21  C20   122.55  3.000
 A84  H22   C22  C23   120.93  3.000
 A84  H22   C22  C21   121.13  3.000
 A84  C23   C22  C21   117.93  3.000
 A84  H23   C23  C22   118.99  3.000
 A84  H23   C23  C18   120.63  3.000
 A84  C22   C23  C18   120.38  3.000
 A84  H25   C25  C26   118.59  3.000
 A84  H25   C25  C19   116.31  3.000
 A84  C26   C25  C19   125.11  3.000
 A84  H26   C26  C27   114.76  3.000
 A84  H26   C26  C25   117.41  3.000
 A84  C27   C26  C25   127.77  3.000
 A84  H272  C27  H271  106.54  3.000
 A84  H272  C27  N28   107.97  3.000
 A84  H271  C27  N28   111.63  3.000
 A84  H272  C27  C26   108.59  3.000
 A84  H271  C27  C26   111.16  3.000
 A84  N28   C27  C26   110.76  3.000
 A84  C30   N28  C29   110.95  3.000
 A84  C30   N28  C27   111.17  3.000
 A84  C29   N28  C27   110.96  3.000
 A84  H293  C29  H292  107.84  3.000
 A84  H293  C29  H291  107.59  3.000
 A84  H292  C29  H291  107.90  3.000
 A84  H293  C29  N28   113.20  3.000
 A84  H292  C29  N28   110.22  3.000
 A84  H291  C29  N28   109.91  3.000
 A84  H303  C30  H302  107.87  3.000
 A84  H303  C30  H301  107.35  3.000
 A84  H302  C30  H301  108.12  3.000
 A84  H303  C30  N28   112.79  3.000
 A84  H302  C30  N28   109.97  3.000
 A84  H301  C30  N28   110.58  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
 A84  CONST_01  C9    C10  C4   C3      0.00   0.0  0
 A84  CONST_02  C9    C8   C7   C3      0.00   0.0  0
 A84  CONST_03  C8    C7   C3   C4      0.00   0.0  0
 A84  CONST_04  C8    C9   C10  C4      0.00   0.0  0
 A84  CONST_05  C10   C4   C3   C7      0.00   0.0  0
 A84  CONST_06  C10   C9   C8   C7      0.00   0.0  0
 A84  CONST_07  C21   C20  C19  C18     0.00   0.0  0
 A84  CONST_08  C21   C22  C23  C18     0.00   0.0  0
 A84  CONST_09  C22   C23  C18  C19     0.00   0.0  0
 A84  CONST_10  C22   C21  C20  C19     0.00   0.0  0
 A84  CONST_11  C23   C18  C19  C20     0.00   0.0  0
 A84  CONST_12  C23   C22  C21  C20     0.00   0.0  0
 A84  CONST_13  C11   C10  C4   C3    180.00   0.0  0
 A84  CONST_14  N14   C9   C10  C4    180.00   0.0  0
 A84  CONST_15  C11   C10  C4   C5      0.00   0.0  0
 A84  CONST_16  N14   C9   C8   C7    180.00   0.0  0
 A84  CONST_17  C11   C10  C9   C8    180.00   0.0  0
 A84  CONST_18  C20   C19  C18  S15   180.00   0.0  0
 A84  CONST_19  C22   C23  C18  S15   180.00   0.0  0
 A84  CONST_20  F24   C21  C20  C19   180.00   0.0  0
 A84  CONST_21  C25   C19  C20  C21   180.00   0.0  0
 A84  CONST_22  C25   C19  C18  C23   180.00   0.0  0
 A84  CONST_23  F24   C21  C22  C23   180.00   0.0  0
 A84  CONST_24  H7    C7   C3   C2      0.00   0.0  0
 A84  CONST_25  H8    C8   C7   C3    180.00   0.0  0
 A84  CONST_26  H20   C20  C19  C18   180.00   0.0  0
 A84  CONST_27  H22   C22  C23  C18   180.00   0.0  0
 A84  CONST_28  H23   C23  C18  C19   180.00   0.0  0
 A84  CONST_32  H13   O13  C11  C10   180.00   0.0  0
 A84  Var_01    C4    C3   C2   C1    -20.24  30.0  1
 A84  Var_02    C4    C5   C6   C1     46.65  30.0  1
 A84  Var_03    C5    C6   C1   C2    -62.86  30.0  1
 A84  Var_04    C6    C1   C2   C3     48.83  30.0  1
 A84  Var_05    C6    C5   C4   C3    -17.03  30.0  1
 A84  Var_06    O12   C11  C10  C4    123.63  30.0  2
 A84  Var_07    C18   S15  N14  C9    -70.64  30.0  3
 A84  Var_08    C19   C18  S15  N14   -70.49  30.0  2
 A84  Var_09    C26   C25  C19  C18  -127.68  30.0  2
 A84  Var_10    C27   C26  C25  C19     3.87   0.0  2
 A84  Var_11    N28   C27  C26  C25   126.39  30.0  3
 A84  Var_12    C29   N28  C27  C26   167.62  30.0  3
 A84  Var_13    H291  C29  N28  C27  -178.34  30.0  3
 A84  Var_14    H301  C30  N28  C27    58.03  30.0  3

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
 A84  plan-1  S15  0.020
 A84  plan-1  C18  0.020
 A84  plan-1  C19  0.020
 A84  plan-1  C20  0.020
 A84  plan-1  C21  0.020
 A84  plan-1  C22  0.020
 A84  plan-1  C23  0.020
 A84  plan-1  F24  0.020
 A84  plan-1  C25  0.020
 A84  plan-1  H20  0.020
 A84  plan-1  H22  0.020
 A84  plan-1  H23  0.020
 A84  plan-2  C2   0.020
 A84  plan-2  C3   0.020
 A84  plan-2  C4   0.020
 A84  plan-2  C5   0.020
 A84  plan-2  C7   0.020
 A84  plan-2  C8   0.020
 A84  plan-2  C9   0.020
 A84  plan-2  C10  0.020
 A84  plan-2  C11  0.020
 A84  plan-2  N14  0.020
 A84  plan-2  H7   0.020
 A84  plan-2  H8   0.020
 A84  plan-3  C9   0.020
 A84  plan-3  N14  0.020
 A84  plan-3  S15  0.020
 A84  plan-3  H14  0.020
 A84  plan-4  C10  0.020
 A84  plan-4  C11  0.020
 A84  plan-4  O12  0.020
 A84  plan-4  O13  0.020
 A84  plan-4  H13  0.020
 A84  plan-5  C19  0.020
 A84  plan-5  C25  0.020
 A84  plan-5  C26  0.020
 A84  plan-5  C27  0.020
 A84  plan-5  H25  0.020
 A84  plan-5  H26  0.020

