# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 02:24:27 2021
#   Inital geometry file: a 102 line input string
#   Ligand name: N-{4-[(7-methoxyquinolin-4-yl)oxy]phenyl}sulfuric diamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2c(Oc3ccc(N[S](N)(=O)=O)cc3)ccnc2c1
#
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
 TZV  TZV  'N-{4-[(7-methoxyquinolin-4-yl)oxy]phenyl}sulfuric diamide'  ligand  39  24  .  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_TZV
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
 TZV  C15  C  CR16  0  -0.300  18.2089  -38.1133  -26.2946
 TZV  C17  C  CR6   0   0.260  17.5125  -35.8132  -26.3501
 TZV  C01  C  CH3   0  -0.438  21.4567  -44.9890  -31.7547
 TZV  C03  C  CR6   0   0.391  21.2008  -43.0548  -30.4131
 TZV  C04  C  CR16  0  -0.326  21.8130  -42.1442  -29.5153
 TZV  C05  C  CR16  0  -0.277  21.1114  -41.0893  -29.0130
 TZV  C06  C  CR66  0  -0.044  19.7602  -40.8834  -29.3768
 TZV  C07  C  CR6   0   0.448  18.9729  -39.8122  -28.8892
 TZV  C08  C  CR16  0  -0.429  17.6663  -39.6969  -29.2943
 TZV  C09  C  CR16  0  -0.084  17.1703  -40.6601  -30.1880
 TZV  N10  N  N     0  -0.454  17.8544  -41.6659  -30.6670
 TZV  C11  C  CR66  0   0.228  19.1444  -41.7916  -30.2713
 TZV  C12  C  CR16  0  -0.447  19.8888  -42.8789  -30.7818
 TZV  O13  O  O2    0  -0.501  19.5884  -38.9680  -28.0407
 TZV  C14  C  CR6   0   0.311  18.8769  -37.9244  -27.4941
 TZV  C16  C  CR16  0  -0.246  17.5195  -37.0554  -25.7256
 TZV  C18  C  CR16  0  -0.279  18.1919  -35.6361  -27.5504
 TZV  C19  C  CR16  0  -0.297  18.8674  -36.6970  -28.1342
 TZV  N20  N  NC1   0  -0.810  16.7810  -34.7411  -25.7734
 TZV  S21  S  S     0   1.468  17.4366  -33.9222  -24.4886
 TZV  O22  O  OS    0  -0.645  17.8928  -34.9274  -23.5490
 TZV  O23  O  OS    0  -0.660  16.4591  -32.9370  -24.0774
 TZV  N24  N  NC2   0  -0.894  18.6955  -33.0779  -25.1513
 TZV  H1   H  HCR6  0   0.284  18.2168  -39.0818  -25.8116
 TZV  H2   H  HCH3  0   0.264  22.2545  -45.6931  -31.9761
 TZV  H3   H  HCH3  0   0.232  20.6114  -45.5339  -31.3270
 TZV  H4   H  HCH3  0   0.232  21.1358  -44.5120  -32.6840
 TZV  H5   H  HCR6  0   0.273  22.8464  -42.2993  -29.2327
 TZV  H6   H  HCR6  0   0.268  21.6017  -40.4091  -28.3303
 TZV  H7   H  HCR6  0   0.288  17.0164  -38.9038  -28.9530
 TZV  H8   H  HCR6  0   0.266  16.1393  -40.5741  -30.5154
 TZV  H9   H  HCR6  0   0.280  19.3821  -43.5505  -31.4615
 TZV  H10  H  HCR6  0   0.277  16.9744  -37.2029  -24.8044
 TZV  H11  H  HCR6  0   0.280  18.1925  -34.6685  -28.0364
 TZV  H12  H  HCR6  0   0.285  19.3931  -36.5610  -29.0704
 TZV  H13  H  HNC1  0   0.423  16.3976  -34.0933  -26.4549
 TZV  H14  H  HNC2  0   0.422  18.9255  -32.2594  -24.5966
 TZV  H15  H  HNC2  0   0.414  19.5251  -33.6472  -25.2823
 TZV  O02  O  O2    0  -0.465  21.9908  -44.0492  -30.8412

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
 TZV  O02  C01  single    1.415  0.020  1.415
 TZV  O02  C03  single    1.340  0.020  1.340
 TZV  C12  C03  aromatic  1.374  0.020  1.374
 TZV  C12  C11  aromatic  1.413  0.020  1.413
 TZV  N10  C09  aromatic  1.307  0.020  1.307
 TZV  N10  C11  aromatic  1.355  0.020  1.355
 TZV  C03  C04  aromatic  1.418  0.020  1.418
 TZV  C09  C08  aromatic  1.404  0.020  1.404
 TZV  C11  C06  aromatic  1.416  0.020  1.416
 TZV  C08  C07  aromatic  1.373  0.020  1.373
 TZV  C04  C05  aromatic  1.363  0.020  1.363
 TZV  C06  C07  aromatic  1.416  0.020  1.416
 TZV  C06  C05  aromatic  1.414  0.020  1.414
 TZV  C07  O13  single    1.346  0.020  1.346
 TZV  C19  C14  aromatic  1.384  0.020  1.384
 TZV  C19  C18  aromatic  1.387  0.020  1.387
 TZV  O13  C14  single    1.376  0.020  1.376
 TZV  C14  C15  aromatic  1.386  0.020  1.386
 TZV  C18  C17  aromatic  1.391  0.020  1.391
 TZV  C15  C16  aromatic  1.385  0.020  1.385
 TZV  C17  C16  aromatic  1.390  0.020  1.390
 TZV  C17  N20  single    1.420  0.020  1.420
 TZV  N20  S21  single    1.659  0.020  1.659
 TZV  N24  S21  single    1.654  0.020  1.654
 TZV  S21  O22  double    1.450  0.020  1.450
 TZV  S21  O23  double    1.448  0.020  1.448
 TZV  C15  H1   single    0.930  0.020  1.080
 TZV  C01  H2   single    0.970  0.020  1.090
 TZV  C01  H3   single    0.970  0.020  1.090
 TZV  C01  H4   single    0.970  0.020  1.090
 TZV  C04  H5   single    0.930  0.020  1.080
 TZV  C05  H6   single    0.930  0.020  1.080
 TZV  C08  H7   single    0.930  0.020  1.080
 TZV  C09  H8   single    0.930  0.020  1.080
 TZV  C12  H9   single    0.930  0.020  1.080
 TZV  C16  H10  single    0.930  0.020  1.080
 TZV  C18  H11  single    0.930  0.020  1.080
 TZV  C19  H12  single    0.930  0.020  1.080
 TZV  N20  H13  single    0.890  0.020  1.040
 TZV  N24  H14  single    0.890  0.020  1.040
 TZV  N24  H15  single    0.890  0.020  1.040

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
 TZV  H1   C15  C16  120.25  3.000
 TZV  H1   C15  C14  120.32  3.000
 TZV  C16  C15  C14  119.43  3.000
 TZV  N20  C17  C18  120.40  3.000
 TZV  N20  C17  C16  119.65  3.000
 TZV  C18  C17  C16  119.93  3.000
 TZV  H4   C01  H3   108.87  3.000
 TZV  H4   C01  H2   108.97  3.000
 TZV  H3   C01  H2   108.94  3.000
 TZV  H4   C01  O02  111.70  3.000
 TZV  H3   C01  O02  111.74  3.000
 TZV  H2   C01  O02  106.54  3.000
 TZV  C12  C03  C04  120.00  3.000
 TZV  C04  C03  O02  115.11  3.000
 TZV  C12  C03  O02  124.89  3.000
 TZV  H5   C04  C05  120.41  3.000
 TZV  H5   C04  C03  119.05  3.000
 TZV  C05  C04  C03  120.55  3.000
 TZV  H6   C05  C06  120.27  3.000
 TZV  H6   C05  C04  119.09  3.000
 TZV  C06  C05  C04  120.64  3.000
 TZV  C11  C06  C07  117.45  3.000
 TZV  C07  C06  C05  123.55  3.000
 TZV  C11  C06  C05  118.99  3.000
 TZV  O13  C07  C08  124.65  3.000
 TZV  O13  C07  C06  115.93  3.000
 TZV  C08  C07  C06  119.42  3.000
 TZV  H7   C08  C09  119.47  3.000
 TZV  H7   C08  C07  122.74  3.000
 TZV  C09  C08  C07  117.79  3.000
 TZV  H8   C09  N10  116.59  3.000
 TZV  H8   C09  C08  118.24  3.000
 TZV  N10  C09  C08  125.17  3.000
 TZV  C11  N10  C09  117.55  3.000
 TZV  C12  C11  N10  117.86  3.000
 TZV  N10  C11  C06  122.62  3.000
 TZV  C12  C11  C06  119.52  3.000
 TZV  H9   C12  C11  117.26  3.000
 TZV  H9   C12  C03  122.44  3.000
 TZV  C11  C12  C03  120.30  3.000
 TZV  C14  O13  C07  119.31  3.000
 TZV  C19  C14  O13  119.49  3.000
 TZV  O13  C14  C15  119.31  3.000
 TZV  C19  C14  C15  121.18  3.000
 TZV  H10  C16  C17  120.15  3.000
 TZV  H10  C16  C15  119.81  3.000
 TZV  C17  C16  C15  120.03  3.000
 TZV  H11  C18  C19  119.63  3.000
 TZV  H11  C18  C17  120.10  3.000
 TZV  C19  C18  C17  120.27  3.000
 TZV  H12  C19  C18  120.32  3.000
 TZV  H12  C19  C14  120.53  3.000
 TZV  C18  C19  C14  119.14  3.000
 TZV  H13  N20  S21  110.74  3.000
 TZV  H13  N20  C17  113.80  3.000
 TZV  S21  N20  C17  118.92  3.000
 TZV  N24  S21  O23  106.28  3.000
 TZV  O23  S21  O22  120.02  3.000
 TZV  N24  S21  O22  111.97  3.000
 TZV  O23  S21  N20  106.81  3.000
 TZV  O22  S21  N20  106.51  3.000
 TZV  N24  S21  N20  104.03  3.000
 TZV  H15  N24  H14  109.74  3.000
 TZV  H15  N24  S21  112.80  3.000
 TZV  H14  N24  S21  111.41  3.000
 TZV  C03  O02  C01  118.45  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
 TZV  CONST_01  C18  C19  C14  C15    0.00   0.0  0
 TZV  CONST_02  C18  C17  C16  C15    0.00   0.0  0
 TZV  CONST_03  C14  C19  C18  C17    0.00   0.0  0
 TZV  CONST_04  C14  C15  C16  C17    0.00   0.0  0
 TZV  CONST_05  N10  C11  C12  C03  180.00   0.0  0
 TZV  CONST_06  C06  C11  C12  C03    0.00   0.0  0
 TZV  CONST_07  C06  C05  C04  C03    0.00   0.0  0
 TZV  CONST_08  C11  C12  C03  C04    0.00   0.0  0
 TZV  CONST_09  C11  C06  C05  C04    0.00   0.0  0
 TZV  CONST_10  C07  C06  C05  C04  180.00   0.0  0
 TZV  CONST_11  C12  C03  C04  C05    0.00   0.0  0
 TZV  CONST_12  C12  C11  C06  C05    0.00   0.0  0
 TZV  CONST_13  N10  C11  C06  C05  180.00   0.0  0
 TZV  CONST_14  C08  C07  C06  C05  180.00   0.0  0
 TZV  CONST_15  C09  N10  C11  C06    0.00   0.0  0
 TZV  CONST_16  C09  C08  C07  C06    0.00   0.0  0
 TZV  CONST_17  N10  C09  C08  C07    0.00   0.0  0
 TZV  CONST_18  C12  C11  C06  C07  180.00   0.0  0
 TZV  CONST_19  N10  C11  C06  C07    0.00   0.0  0
 TZV  CONST_20  C11  N10  C09  C08    0.00   0.0  0
 TZV  CONST_21  C11  C06  C07  C08    0.00   0.0  0
 TZV  CONST_22  C12  C11  N10  C09  180.00   0.0  0
 TZV  CONST_23  C19  C14  C15  C16    0.00   0.0  0
 TZV  CONST_24  C19  C18  C17  C16    0.00   0.0  0
 TZV  CONST_25  N20  C17  C16  C15  180.00   0.0  0
 TZV  CONST_26  C11  C12  C03  O02  180.00   0.0  0
 TZV  CONST_27  C05  C04  C03  O02  180.00   0.0  0
 TZV  CONST_28  O13  C07  C06  C05    0.00   0.0  0
 TZV  CONST_29  O13  C07  C08  C09  180.00   0.0  0
 TZV  CONST_30  O13  C07  C06  C11  180.00   0.0  0
 TZV  CONST_31  C18  C19  C14  O13  180.00   0.0  0
 TZV  CONST_32  C16  C15  C14  O13  180.00   0.0  0
 TZV  CONST_33  N20  C17  C18  C19  180.00   0.0  0
 TZV  CONST_34  H12  C19  C14  C15  180.00   0.0  0
 TZV  CONST_35  H1   C15  C16  C17  180.00   0.0  0
 TZV  CONST_36  H6   C05  C04  C03  180.00   0.0  0
 TZV  CONST_37  H9   C12  C03  C04  180.00   0.0  0
 TZV  CONST_38  H7   C08  C07  C06  180.00   0.0  0
 TZV  CONST_39  H5   C04  C05  C06  180.00   0.0  0
 TZV  CONST_40  H8   C09  C08  C07  180.00   0.0  0
 TZV  CONST_41  H11  C18  C19  C14  180.00   0.0  0
 TZV  CONST_42  H10  C16  C15  C14  180.00   0.0  0
 TZV  Var_01    C19  C14  O13  C07  -91.55  30.0  2
 TZV  Var_02    C12  C03  O02  C01    0.83  30.0  2
 TZV  Var_03    N24  S21  N20  C17   70.28  30.0  3
 TZV  Var_04    H2   C01  O02  C03  179.45  30.0  3
 TZV  Var_05    H14  N24  S21  N20  155.57  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
 TZV  plan-1  C15  0.020
 TZV  plan-1  C17  0.020
 TZV  plan-1  O13  0.020
 TZV  plan-1  C14  0.020
 TZV  plan-1  C16  0.020
 TZV  plan-1  C18  0.020
 TZV  plan-1  C19  0.020
 TZV  plan-1  N20  0.020
 TZV  plan-1  H1   0.020
 TZV  plan-1  H10  0.020
 TZV  plan-1  H11  0.020
 TZV  plan-1  H12  0.020
 TZV  plan-2  C03  0.020
 TZV  plan-2  C04  0.020
 TZV  plan-2  C05  0.020
 TZV  plan-2  C06  0.020
 TZV  plan-2  C07  0.020
 TZV  plan-2  C08  0.020
 TZV  plan-2  C09  0.020
 TZV  plan-2  N10  0.020
 TZV  plan-2  C11  0.020
 TZV  plan-2  C12  0.020
 TZV  plan-2  O13  0.020
 TZV  plan-2  H5   0.020
 TZV  plan-2  H6   0.020
 TZV  plan-2  H7   0.020
 TZV  plan-2  H8   0.020
 TZV  plan-2  H9   0.020
 TZV  plan-2  O02  0.020
 TZV  plan-3  C17  0.020
 TZV  plan-3  N20  0.020
 TZV  plan-3  S21  0.020
 TZV  plan-3  H13  0.020

