# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 23:40:49 2022
#   Inital geometry file: a 104 line input string
#   Ligand name: 4-[[(2~{R})-2-methyl-3,4-dihydro-2~{H}-quinolin-1-yl]sulfonyl]benzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CCc2ccccc2N1[S](=O)(=O)c3ccc(C=O)cc3
#
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
 TVB  TVB  4-[[(2~{R})-2-methyl-3,4-dihydro-2~{H}-quinolin-1-yl]sulfonyl]benzaldehyde  ligand  39  22  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TVB
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
 TVB  C01  C  CH3   0  -0.635  17.4519  19.4663  -3.1827
 TVB  C02  C  CH1   0  -0.093  17.4013  19.9110  -1.7320
 TVB  C03  C  CH2   0  -0.467  16.8483  18.8207  -0.8127
 TVB  C04  C  CH2   0  -0.500  16.2782  19.4048   0.4760
 TVB  C05  C  CR6   0   0.133  15.1335  20.2909   0.0893
 TVB  C06  C  CR16  0  -0.346  13.8825  20.2512   0.6902
 TVB  C07  C  CR16  0  -0.235  12.8412  21.0331   0.2073
 TVB  C08  C  CR16  0  -0.281  13.0347  21.8333  -0.9112
 TVB  C09  C  CR16  0  -0.239  14.2720  21.8673  -1.5364
 TVB  C10  C  CR6   0   0.260  15.3225  21.1205  -1.0167
 TVB  C14  C  CR6   0  -0.185  18.1664  22.4707   0.2135
 TVB  C15  C  CR16  0  -0.219  17.3669  22.8309   1.2963
 TVB  C16  C  CR16  0  -0.250  17.8559  22.6631   2.5777
 TVB  C17  C  CR6   0  -0.004  19.1363  22.1470   2.7747
 TVB  C18  C  CR16  0  -0.264  19.9300  21.8147   1.6829
 TVB  C19  C  CR16  0  -0.223  19.4501  21.9751   0.3921
 TVB  C20  C  C1    0   0.124  19.6746  21.9447   4.1359
 TVB  N11  N  N     0  -0.679  16.6134  21.1668  -1.6070
 TVB  O13  O  OS    0  -0.632  18.5662  22.5284  -2.3826
 TVB  O22  O  OS    0  -0.627  16.5391  23.6734  -1.4377
 TVB  S12  S  S     0   1.352  17.4783  22.5695  -1.4232
 TVB  H1   H  HCH3  0   0.233  18.0218  18.5405  -3.2696
 TVB  H2   H  HCH3  0   0.229  16.4471  19.2824  -3.5650
 TVB  H3   H  HCH3  0   0.239  17.9292  20.2174  -3.8097
 TVB  H4   H  HCH1  0   0.261  18.4199  20.1188  -1.3958
 TVB  H5   H  HCH2  0   0.240  16.0610  18.2608  -1.3255
 TVB  H6   H  HCH2  0   0.262  17.6535  18.1139  -0.6074
 TVB  H7   H  HCH2  0   0.267  15.9419  18.6132   1.1462
 TVB  H8   H  HCH2  0   0.252  17.0512  19.9665   1.0104
 TVB  H9   H  HCR6  0   0.253  13.7247  19.6005   1.5419
 TVB  H10  H  HCR6  0   0.256  11.8740  21.0025   0.6916
 TVB  H11  H  HCR6  0   0.256  12.2189  22.4242  -1.3063
 TVB  H12  H  HCR6  0   0.261  14.4192  22.4686  -2.4222
 TVB  H13  H  HCR6  0   0.294  16.3762  23.2379   1.1483
 TVB  H14  H  HCR6  0   0.281  17.2415  22.9354   3.4257
 TVB  H15  H  HCR6  0   0.284  20.9299  21.4275   1.8377
 TVB  H16  H  HCR6  0   0.295  20.0747  21.7184  -0.4522
 TVB  H17  H  H     0   0.207  20.6989  21.5344   4.1693
 TVB  O1   O  O     0  -0.360  19.0657  22.1934   5.1469

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
 TVB  C01  C02  single    1.518  0.020  1.518
 TVB  O13  S12  double    1.451  0.020  1.451
 TVB  C02  N11  single    1.488  0.020  1.488
 TVB  C02  C03  single    1.530  0.020  1.530
 TVB  C09  C10  aromatic  1.390  0.020  1.390
 TVB  C09  C08  aromatic  1.387  0.020  1.387
 TVB  N11  S12  single    1.658  0.020  1.658
 TVB  N11  C10  single    1.420  0.020  1.420
 TVB  O22  S12  double    1.449  0.020  1.449
 TVB  S12  C14  single    1.778  0.020  1.778
 TVB  C10  C05  aromatic  1.395  0.020  1.395
 TVB  C08  C07  aromatic  1.389  0.020  1.389
 TVB  C03  C04  single    1.525  0.020  1.525
 TVB  C07  C06  aromatic  1.389  0.020  1.389
 TVB  C05  C04  single    1.498  0.020  1.498
 TVB  C05  C06  aromatic  1.388  0.020  1.388
 TVB  C14  C19  aromatic  1.388  0.020  1.388
 TVB  C14  C15  aromatic  1.393  0.020  1.393
 TVB  C19  C18  aromatic  1.386  0.020  1.386
 TVB  C15  C16  aromatic  1.382  0.020  1.382
 TVB  C18  C17  aromatic  1.390  0.020  1.390
 TVB  C16  C17  aromatic  1.394  0.020  1.394
 TVB  C17  C20  single    1.478  0.020  1.478
 TVB  C01  H1   single    0.970  0.020  1.090
 TVB  C01  H2   single    0.970  0.020  1.090
 TVB  C01  H3   single    0.970  0.020  1.090
 TVB  C02  H4   single    0.970  0.020  1.090
 TVB  C03  H5   single    0.970  0.020  1.090
 TVB  C03  H6   single    0.970  0.020  1.090
 TVB  C04  H7   single    0.970  0.020  1.090
 TVB  C04  H8   single    0.970  0.020  1.090
 TVB  C06  H9   single    0.930  0.020  1.080
 TVB  C07  H10  single    0.930  0.020  1.080
 TVB  C08  H11  single    0.930  0.020  1.080
 TVB  C09  H12  single    0.930  0.020  1.080
 TVB  C15  H13  single    0.930  0.020  1.080
 TVB  C16  H14  single    0.930  0.020  1.080
 TVB  C18  H15  single    0.930  0.020  1.080
 TVB  C19  H16  single    0.930  0.020  1.080
 TVB  C20  H17  single    0.930  0.020  1.080
 TVB  C20  O1   double    1.206  0.020  1.206

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
 TVB  H3   C01  H2   108.57  3.000
 TVB  H3   C01  H1   108.11  3.000
 TVB  H2   C01  H1   108.08  3.000
 TVB  H3   C01  C02  111.28  3.000
 TVB  H2   C01  C02  110.71  3.000
 TVB  H1   C01  C02  110.01  3.000
 TVB  H4   C02  N11  107.90  3.000
 TVB  H4   C02  C03  106.72  3.000
 TVB  N11  C02  C03  111.08  3.000
 TVB  H4   C02  C01  108.59  3.000
 TVB  C03  C02  C01  112.19  3.000
 TVB  N11  C02  C01  110.19  3.000
 TVB  H6   C03  H5   106.72  3.000
 TVB  H6   C03  C04  111.41  3.000
 TVB  H5   C03  C04  108.85  3.000
 TVB  H6   C03  C02  107.94  3.000
 TVB  H5   C03  C02  110.08  3.000
 TVB  C04  C03  C02  111.71  3.000
 TVB  H8   C04  H7   106.87  3.000
 TVB  H8   C04  C05  111.22  3.000
 TVB  H7   C04  C05  110.63  3.000
 TVB  H8   C04  C03  110.18  3.000
 TVB  H7   C04  C03  110.89  3.000
 TVB  C05  C04  C03  107.09  3.000
 TVB  C10  C05  C06  118.82  3.000
 TVB  C06  C05  C04  124.04  3.000
 TVB  C10  C05  C04  116.92  3.000
 TVB  H9   C06  C07  120.16  3.000
 TVB  H9   C06  C05  119.25  3.000
 TVB  C07  C06  C05  120.59  3.000
 TVB  H10  C07  C08  120.08  3.000
 TVB  H10  C07  C06  119.91  3.000
 TVB  C08  C07  C06  120.00  3.000
 TVB  H11  C08  C09  119.65  3.000
 TVB  H11  C08  C07  120.25  3.000
 TVB  C09  C08  C07  120.10  3.000
 TVB  H12  C09  C10  120.17  3.000
 TVB  H12  C09  C08  120.31  3.000
 TVB  C10  C09  C08  119.51  3.000
 TVB  N11  C10  C09  120.94  3.000
 TVB  N11  C10  C05  118.16  3.000
 TVB  C09  C10  C05  120.90  3.000
 TVB  S12  C14  C19  119.75  3.000
 TVB  C19  C14  C15  121.54  3.000
 TVB  S12  C14  C15  118.62  3.000
 TVB  H13  C15  C16  119.80  3.000
 TVB  H13  C15  C14  121.11  3.000
 TVB  C16  C15  C14  119.09  3.000
 TVB  H14  C16  C17  120.26  3.000
 TVB  H14  C16  C15  119.68  3.000
 TVB  C17  C16  C15  120.06  3.000
 TVB  C20  C17  C18  118.87  3.000
 TVB  C20  C17  C16  121.01  3.000
 TVB  C18  C17  C16  120.12  3.000
 TVB  H15  C18  C19  119.59  3.000
 TVB  H15  C18  C17  120.01  3.000
 TVB  C19  C18  C17  120.39  3.000
 TVB  H16  C19  C18  119.97  3.000
 TVB  H16  C19  C14  121.25  3.000
 TVB  C18  C19  C14  118.77  3.000
 TVB  O1   C20  H17  121.32  3.000
 TVB  O1   C20  C17  124.06  3.000
 TVB  H17  C20  C17  114.62  3.000
 TVB  S12  N11  C10  117.11  3.000
 TVB  C10  N11  C02  119.26  3.000
 TVB  S12  N11  C02  116.56  3.000
 TVB  O22  S12  O13  120.05  3.000
 TVB  O22  S12  N11  107.77  3.000
 TVB  O13  S12  N11  107.09  3.000
 TVB  O22  S12  C14  107.59  3.000
 TVB  N11  S12  C14  104.89  3.000
 TVB  O13  S12  C14  108.47  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
 TVB  CONST_01  C08  C09  C10  C05     0.00   0.0  0
 TVB  CONST_02  C08  C07  C06  C05     0.00   0.0  0
 TVB  CONST_03  C09  C08  C07  C06     0.00   0.0  0
 TVB  CONST_04  C09  C10  C05  C06     0.00   0.0  0
 TVB  CONST_05  C10  C09  C08  C07     0.00   0.0  0
 TVB  CONST_06  C10  C05  C06  C07     0.00   0.0  0
 TVB  CONST_07  C17  C18  C19  C14     0.00   0.0  0
 TVB  CONST_08  C17  C16  C15  C14     0.00   0.0  0
 TVB  CONST_09  C18  C19  C14  C15     0.00   0.0  0
 TVB  CONST_10  C18  C17  C16  C15     0.00   0.0  0
 TVB  CONST_11  C19  C14  C15  C16     0.00   0.0  0
 TVB  CONST_12  C19  C18  C17  C16     0.00   0.0  0
 TVB  CONST_13  C20  C17  C16  C15   180.00   0.0  0
 TVB  CONST_14  S12  C14  C15  C16   180.00   0.0  0
 TVB  CONST_15  S12  C14  C19  C18   180.00   0.0  0
 TVB  CONST_16  C20  C17  C18  C19   180.00   0.0  0
 TVB  CONST_17  H9   C06  C05  C04     0.00   0.0  0
 TVB  CONST_18  H12  C09  C10  C05   180.00   0.0  0
 TVB  CONST_19  H10  C07  C06  C05   180.00   0.0  0
 TVB  CONST_20  H11  C08  C07  C06   180.00   0.0  0
 TVB  CONST_21  H15  C18  C19  C14   180.00   0.0  0
 TVB  CONST_22  H14  C16  C15  C14   180.00   0.0  0
 TVB  CONST_23  H16  C19  C14  C15   180.00   0.0  0
 TVB  CONST_24  H13  C15  C16  C17   180.00   0.0  0
 TVB  Var_01    C09  C10  N11  C02  -139.76  30.0  1
 TVB  Var_02    C05  C04  C03  C02    62.56  30.0  1
 TVB  Var_03    C10  C05  C04  C03   -42.77  30.0  1
 TVB  Var_04    C14  S12  N11  C02   -70.45  30.0  3
 TVB  Var_05    N11  S12  C14  C15   -82.04  30.0  2
 TVB  Var_06    O1   C20  C17  C16     0.49  30.0  2

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
 TVB  chir_01  C02  C01  N11  C03  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
 TVB  plan-1  C14  0.020
 TVB  plan-1  C15  0.020
 TVB  plan-1  C16  0.020
 TVB  plan-1  C17  0.020
 TVB  plan-1  C18  0.020
 TVB  plan-1  C19  0.020
 TVB  plan-1  C20  0.020
 TVB  plan-1  S12  0.020
 TVB  plan-1  H13  0.020
 TVB  plan-1  H14  0.020
 TVB  plan-1  H15  0.020
 TVB  plan-1  H16  0.020
 TVB  plan-2  C04  0.020
 TVB  plan-2  C05  0.020
 TVB  plan-2  C06  0.020
 TVB  plan-2  C07  0.020
 TVB  plan-2  C08  0.020
 TVB  plan-2  C09  0.020
 TVB  plan-2  C10  0.020
 TVB  plan-2  N11  0.020
 TVB  plan-2  H9   0.020
 TVB  plan-2  H10  0.020
 TVB  plan-2  H11  0.020
 TVB  plan-2  H12  0.020
 TVB  plan-3  C17  0.020
 TVB  plan-3  C20  0.020
 TVB  plan-3  H17  0.020
 TVB  plan-3  O1   0.020

