# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 02:32:25 2020
#   Inital geometry file: a 126 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1noc2COc3cccc(CCC[S](=O)(=O)NCc4ccc(cc4)c12)c3
#
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
 6QG  6QG  'None                     '  ligand  50  28  .  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_6QG
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
 6QG  C1   C  CR16  0  -0.228  -0.2651   4.0631  -1.3065
 6QG  C2   C  C1    0  -0.303   1.2044  -0.9364  -1.2380
 6QG  C3   C  C1    0  -0.298   1.2432  -2.1384   0.8318
 6QG  C7   C  CR16  0  -0.392   0.9220   3.4162  -0.9774
 6QG  C8   C  CR16  0  -0.398  -0.2281   2.3348   0.8448
 6QG  C9   C  C     0   0.052   1.8884  -1.3034  -0.0814
 6QG  C10  C  CR5   0  -0.163   3.2585  -0.8399   0.1565
 6QG  C11  C  C     0   0.094  -0.7147  -2.2460  -0.5800
 6QG  C12  C  CR6   0   0.136  -1.4085   2.9833   0.5163
 6QG  C13  C  CR6   0   0.419   0.9321   2.5392   0.1004
 6QG  C14  C  CR5   0   0.444   3.7657   0.4112   0.0124
 6QG  C15  C  CR5   0   0.254   4.3979  -1.6051   0.5501
 6QG  C16  C  CH2   0  -0.524  -2.6646   2.7116   1.2952
 6QG  C19  C  CH2   0  -0.434  -3.5389   1.6251   0.6605
 6QG  C20  C  CH2   0  -0.614  -2.8298   0.2773   0.6144
 6QG  C21  C  CH3   0  -0.750   4.4740  -3.0613   0.8398
 6QG  N23  N  NC1   0  -0.721  -3.1314  -2.4375   0.0744
 6QG  C4   C  CR16  0  -0.326  -1.4219   3.8521  -0.5764
 6QG  C5   C  C1    0  -0.276  -0.0818  -1.3958  -1.4792
 6QG  C6   C  C1    0  -0.275  -0.0366  -2.6044   0.5825
 6QG  C17  C  CH2   0  -0.393  -2.0856  -2.8019  -0.8718
 6QG  C18  C  CH2   0  -0.317   3.1225   1.7042  -0.3499
 6QG  N22  N  N     0  -0.175   5.4604  -0.8556   0.6150
 6QG  O26  O  O     0  -0.342   5.0672   0.4065   0.2884
 6QG  O27  O  O2    0  -0.474   2.0170   1.8477   0.5148
 6QG  S28  S  S     0   1.369  -3.9222  -1.0009   0.0024
 6QG  H1   H  HCR6  0   0.258  -0.2731   4.7486  -2.1441
 6QG  H2   H  H     0   0.251   1.6875  -0.3078  -1.9757
 6QG  H3   H  H     0   0.250   1.7427  -2.4294   1.7473
 6QG  H4   H  HCR6  0   0.279   1.8138   3.6190  -1.5557
 6QG  H5   H  HCR6  0   0.254  -0.1983   1.6488   1.6842
 6QG  H6   H  HCH2  0   0.254  -2.4160   2.4192   2.3182
 6QG  H7   H  HCH2  0   0.262  -3.2602   3.6239   1.3636
 6QG  H8   H  HCH2  0   0.258  -4.4551   1.5389   1.2469
 6QG  H9   H  HCH2  0   0.252  -3.8260   1.9285  -0.3483
 6QG  H10  H  HCH2  0   0.298  -1.9611   0.2934  -0.0457
 6QG  H11  H  HCH2  0   0.291  -2.4972  -0.0382   1.6058
 6QG  H12  H  HCH3  0   0.260   3.9578  -3.6354   0.0710
 6QG  H13  H  HCH3  0   0.267   5.5102  -3.3911   0.8830
 6QG  H14  H  HCH3  0   0.263   4.0070  -3.2983   1.7958
 6QG  H15  H  HNC1  0   0.418  -3.0342  -2.8013   1.0148
 6QG  H16  H  HCR6  0   0.246  -2.3355   4.3683  -0.8464
 6QG  H17  H  H     0   0.261  -0.5855  -1.1030  -2.3927
 6QG  H18  H  H     0   0.257  -0.5052  -3.2674   1.3007
 6QG  H19  H  HCH2  0   0.278  -2.4099  -2.5115  -1.8704
 6QG  H20  H  HCH2  0   0.286  -2.0466  -3.8922  -0.8687
 6QG  H21  H  HCH2  0   0.277   3.8292   2.5332  -0.2447
 6QG  H22  H  HCH2  0   0.264   2.8082   1.6727  -1.3980
 6QG  O24  O  OS    0  -0.674  -5.0415  -1.1115   0.9277
 6QG  O25  O  OS    0  -0.674  -4.1828  -0.7282  -1.4049

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
 6QG  N22  O26  aromatic  1.362  0.020  1.362
 6QG  N22  C15  aromatic  1.302  0.020  1.302
 6QG  O26  C14  single    1.330  0.020  1.330
 6QG  C21  C15  single    1.487  0.020  1.487
 6QG  C15  C10  single    1.428  0.020  1.428
 6QG  C14  C10  aromatic  1.358  0.020  1.358
 6QG  C14  C18  single    1.489  0.020  1.489
 6QG  C10  C9   aromatic  1.466  0.020  1.466
 6QG  C18  O27  single    1.411  0.020  1.411
 6QG  C9   C3   aromatic  1.395  0.020  1.395
 6QG  C9   C2   aromatic  1.393  0.020  1.393
 6QG  O27  C13  single    1.352  0.020  1.352
 6QG  C7   C13  single    1.390  0.020  1.390
 6QG  C7   C1   aromatic  1.391  0.020  1.391
 6QG  C3   C6   aromatic  1.385  0.020  1.385
 6QG  C13  C8   aromatic  1.394  0.020  1.394
 6QG  C2   C5   aromatic  1.387  0.020  1.387
 6QG  C1   C4   aromatic  1.384  0.020  1.384
 6QG  C8   C12  aromatic  1.386  0.020  1.386
 6QG  C4   C12  single    1.396  0.020  1.396
 6QG  C6   C11  aromatic  1.393  0.020  1.393
 6QG  C12  C16  single    1.503  0.020  1.503
 6QG  C5   C11  aromatic  1.390  0.020  1.390
 6QG  C16  C19  single    1.532  0.020  1.532
 6QG  C11  C17  single    1.508  0.020  1.508
 6QG  C19  C20  single    1.524  0.020  1.524
 6QG  C17  N23  single    1.457  0.020  1.457
 6QG  C20  S28  single    1.789  0.020  1.789
 6QG  N23  S28  single    1.642  0.020  1.642
 6QG  S28  O24  double    1.456  0.020  1.456
 6QG  S28  O25  double    1.457  0.020  1.457
 6QG  C1   H1   single    0.930  0.020  1.080
 6QG  C2   H2   single    0.930  0.020  1.080
 6QG  C3   H3   single    0.930  0.020  1.080
 6QG  C7   H4   single    0.930  0.020  1.080
 6QG  C8   H5   single    0.930  0.020  1.080
 6QG  C16  H6   single    0.970  0.020  1.090
 6QG  C16  H7   single    0.970  0.020  1.090
 6QG  C19  H8   single    0.970  0.020  1.090
 6QG  C19  H9   single    0.970  0.020  1.090
 6QG  C20  H10  single    0.970  0.020  1.090
 6QG  C20  H11  single    0.970  0.020  1.090
 6QG  C21  H12  single    0.970  0.020  1.090
 6QG  C21  H13  single    0.970  0.020  1.090
 6QG  C21  H14  single    0.970  0.020  1.090
 6QG  N23  H15  single    0.890  0.020  1.040
 6QG  C4   H16  single    0.930  0.020  1.080
 6QG  C5   H17  single    0.930  0.020  1.080
 6QG  C6   H18  single    0.930  0.020  1.080
 6QG  C17  H19  single    0.970  0.020  1.090
 6QG  C17  H20  single    0.970  0.020  1.090
 6QG  C18  H21  single    0.970  0.020  1.090
 6QG  C18  H22  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
 6QG  H1   C1   C4   119.91  3.000
 6QG  H1   C1   C7   118.93  3.000
 6QG  C4   C1   C7   121.16  3.000
 6QG  H2   C2   C5   119.17  3.000
 6QG  H2   C2   C9   119.97  3.000
 6QG  C5   C2   C9   120.83  3.000
 6QG  H3   C3   C6   119.22  3.000
 6QG  H3   C3   C9   120.06  3.000
 6QG  C6   C3   C9   120.72  3.000
 6QG  H4   C7   C13  121.79  3.000
 6QG  H4   C7   C1   119.31  3.000
 6QG  C13  C7   C1   118.89  3.000
 6QG  H5   C8   C13  118.90  3.000
 6QG  H5   C8   C12  120.18  3.000
 6QG  C13  C8   C12  120.91  3.000
 6QG  C10  C9   C3   121.01  3.000
 6QG  C3   C9   C2   118.29  3.000
 6QG  C10  C9   C2   120.69  3.000
 6QG  C15  C10  C14  103.00  3.000
 6QG  C14  C10  C9   128.56  3.000
 6QG  C15  C10  C9   128.40  3.000
 6QG  C17  C11  C6   120.62  3.000
 6QG  C17  C11  C5   120.95  3.000
 6QG  C6   C11  C5   118.40  3.000
 6QG  C4   C12  C16  120.68  3.000
 6QG  C16  C12  C8   120.29  3.000
 6QG  C4   C12  C8   119.00  3.000
 6QG  O27  C13  C8   115.43  3.000
 6QG  C8   C13  C7   120.06  3.000
 6QG  O27  C13  C7   124.51  3.000
 6QG  O26  C14  C18  118.43  3.000
 6QG  C18  C14  C10  131.66  3.000
 6QG  O26  C14  C10  109.89  3.000
 6QG  N22  C15  C21  120.82  3.000
 6QG  C21  C15  C10  128.28  3.000
 6QG  N22  C15  C10  110.89  3.000
 6QG  H7   C16  H6   106.80  3.000
 6QG  H7   C16  C19  107.89  3.000
 6QG  H6   C16  C19  109.15  3.000
 6QG  H7   C16  C12  109.72  3.000
 6QG  H6   C16  C12  110.09  3.000
 6QG  C19  C16  C12  112.99  3.000
 6QG  H9   C19  H8   107.32  3.000
 6QG  H9   C19  C20  109.89  3.000
 6QG  H8   C19  C20  109.70  3.000
 6QG  H9   C19  C16  109.62  3.000
 6QG  H8   C19  C16  108.21  3.000
 6QG  C20  C19  C16  111.97  3.000
 6QG  H11  C20  H10  108.12  3.000
 6QG  H11  C20  S28  106.86  3.000
 6QG  H10  C20  S28  106.84  3.000
 6QG  H11  C20  C19  111.70  3.000
 6QG  H10  C20  C19  112.07  3.000
 6QG  S28  C20  C19  110.98  3.000
 6QG  H14  C21  H13  107.89  3.000
 6QG  H14  C21  H12  107.53  3.000
 6QG  H13  C21  H12  108.63  3.000
 6QG  H14  C21  C15  111.22  3.000
 6QG  H13  C21  C15  110.69  3.000
 6QG  H12  C21  C15  110.75  3.000
 6QG  H15  N23  S28  113.66  3.000
 6QG  H15  N23  C17  116.38  3.000
 6QG  S28  N23  C17  122.44  3.000
 6QG  H16  C4   C12  119.97  3.000
 6QG  H16  C4   C1   120.04  3.000
 6QG  C12  C4   C1   119.98  3.000
 6QG  H17  C5   C11  119.94  3.000
 6QG  H17  C5   C2   119.23  3.000
 6QG  C11  C5   C2   120.82  3.000
 6QG  H18  C6   C11  120.00  3.000
 6QG  H18  C6   C3   119.08  3.000
 6QG  C11  C6   C3   120.91  3.000
 6QG  H20  C17  H19  106.24  3.000
 6QG  H20  C17  N23  105.89  3.000
 6QG  H19  C17  N23  108.37  3.000
 6QG  H20  C17  C11  109.60  3.000
 6QG  H19  C17  C11  110.47  3.000
 6QG  N23  C17  C11  115.77  3.000
 6QG  H22  C18  H21  107.41  3.000
 6QG  H22  C18  O27  111.40  3.000
 6QG  H21  C18  O27  111.72  3.000
 6QG  H22  C18  C14  109.39  3.000
 6QG  H21  C18  C14  110.82  3.000
 6QG  O27  C18  C14  106.12  3.000
 6QG  O26  N22  C15  106.61  3.000
 6QG  N22  O26  C14  109.61  3.000
 6QG  C18  O27  C13  119.54  3.000
 6QG  O25  S28  O24  119.37  3.000
 6QG  O25  S28  N23  107.00  3.000
 6QG  O24  S28  N23  106.02  3.000
 6QG  O25  S28  C20  107.81  3.000
 6QG  O24  S28  C20  107.83  3.000
 6QG  N23  S28  C20  108.42  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
 6QG  CONST_01  C8   C13  C7   C1      0.00   0.0  0
 6QG  CONST_02  C8   C12  C4   C1      0.00   0.0  0
 6QG  CONST_05  C6   C3   C9   C2      0.00   0.0  0
 6QG  CONST_06  C6   C11  C5   C2      0.00   0.0  0
 6QG  CONST_09  C5   C2   C9   C3      0.00   0.0  0
 6QG  CONST_10  C5   C11  C6   C3      0.00   0.0  0
 6QG  CONST_11  C12  C8   C13  C7      0.00   0.0  0
 6QG  CONST_12  C12  C4   C1   C7      0.00   0.0  0
 6QG  CONST_13  N22  C15  C10  C9    180.00   0.0  0
 6QG  CONST_14  O26  C14  C10  C9    180.00   0.0  0
 6QG  CONST_15  C11  C6   C3   C9      0.00   0.0  0
 6QG  CONST_16  C11  C5   C2   C9      0.00   0.0  0
 6QG  CONST_17  O26  N22  C15  C10     0.00   0.0  0
 6QG  CONST_18  N22  O26  C14  C10     0.00   0.0  0
 6QG  CONST_19  C6   C3   C9   C10   180.00   0.0  0
 6QG  CONST_20  C5   C2   C9   C10   180.00   0.0  0
 6QG  CONST_21  C4   C1   C7   C13     0.00   0.0  0
 6QG  CONST_22  C4   C12  C8   C13     0.00   0.0  0
 6QG  CONST_23  C15  N22  O26  C14     0.00   0.0  0
 6QG  CONST_24  N22  C15  C10  C14     0.00   0.0  0
 6QG  CONST_25  O26  C14  C10  C15     0.00   0.0  0
 6QG  CONST_26  C21  C15  C10  C9      0.00   0.0  0
 6QG  CONST_27  C21  C15  C10  C14   180.00   0.0  0
 6QG  CONST_28  O26  N22  C15  C21   180.00   0.0  0
 6QG  CONST_29  H3   C3   C9   C2    180.00   0.0  0
 6QG  CONST_30  H2   C2   C9   C3    180.00   0.0  0
 6QG  CONST_31  H5   C8   C13  C7    180.00   0.0  0
 6QG  CONST_32  H16  C4   C1   C7    180.00   0.0  0
 6QG  CONST_33  H4   C7   C13  C8    180.00   0.0  0
 6QG  CONST_34  H18  C6   C3   C9    180.00   0.0  0
 6QG  CONST_35  H17  C5   C2   C9    180.00   0.0  0
 6QG  CONST_36  H1   C1   C4   C12   180.00   0.0  0
 6QG  Var_01    C19  C16  C12  C8    -93.99  30.0  1
 6QG  Var_02    O27  C18  C14  C10    51.31  30.0  1
 6QG  Var_03    S28  N23  C17  C11    81.73  30.0  1
 6QG  Var_04    C20  C19  C16  C12    62.75  30.0  1
 6QG  Var_05    C14  C18  O27  C13  -150.68  30.0  1
 6QG  Var_06    S28  C20  C19  C16   175.02  30.0  1
 6QG  Var_07    N23  S28  C20  C19  -176.22  30.0  1
 6QG  Var_08    C17  N23  S28  C20   -75.02  30.0  1
 6QG  Var_09    C6   C11  C17  N23    63.17  30.0  1
 6QG  Var_10    H12  C21  C15  C10    46.01  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
 6QG  plan-1  C9   0.020
 6QG  plan-1  C10  0.020
 6QG  plan-1  C14  0.020
 6QG  plan-1  C15  0.020
 6QG  plan-1  C21  0.020
 6QG  plan-1  C18  0.020
 6QG  plan-1  N22  0.020
 6QG  plan-1  O26  0.020
 6QG  plan-2  C1   0.020
 6QG  plan-2  C7   0.020
 6QG  plan-2  C8   0.020
 6QG  plan-2  C12  0.020
 6QG  plan-2  C13  0.020
 6QG  plan-2  C16  0.020
 6QG  plan-2  C4   0.020
 6QG  plan-2  O27  0.020
 6QG  plan-2  H1   0.020
 6QG  plan-2  H4   0.020
 6QG  plan-2  H5   0.020
 6QG  plan-2  H16  0.020
 6QG  plan-3  C2   0.020
 6QG  plan-3  C3   0.020
 6QG  plan-3  C9   0.020
 6QG  plan-3  C10  0.020
 6QG  plan-3  C11  0.020
 6QG  plan-3  C5   0.020
 6QG  plan-3  C6   0.020
 6QG  plan-3  C17  0.020
 6QG  plan-3  H2   0.020
 6QG  plan-3  H3   0.020
 6QG  plan-3  H17  0.020
 6QG  plan-3  H18  0.020

