# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 07:53:20 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: 1-methyl-~{N}-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-bis(oxidanylidene)quinazoline-6-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)N(Cc2sc(C)nc2)C(=O)c3cc(ccc13)[S](=O)(=O)NC4(C)CC4
#
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
 7JC  7JC  1-methyl-~{N}-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-bis(oxidanylidene)quinazoline-6-sulfonamide  ligand  48  28  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_7JC
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
 7JC  C1   C  CR5   0   0.065   5.0285  -2.1630   0.6790
 7JC  C2   C  CR15  0  -0.037   3.9601  -1.8508  -1.2150
 7JC  C3   C  CR5   0  -0.192   3.9345  -0.5601  -0.7951
 7JC  C7   C  CR16  0  -0.260  -1.5400   0.4645  -0.9721
 7JC  C8   C  CR6   0  -0.214  -2.6778   0.9132  -0.3340
 7JC  C9   C  CR16  0  -0.213  -2.5864   1.8702   0.6722
 7JC  C10  C  CR16  0  -0.333  -1.3573   2.3659   1.0516
 7JC  C11  C  CR66  0   0.459  -0.1909   1.9065   0.4286
 7JC  C12  C  CR6   0   0.763   2.2083   1.9302   0.2097
 7JC  C14  C  CT    0   0.141  -4.3228  -1.6995   1.1134
 7JC  C15  C  CH2   0  -0.487  -5.1879  -2.8925   1.3983
 7JC  C16  C  CH2   0  -0.466  -5.6294  -1.5270   1.8224
 7JC  O3   O  OS    0  -0.644  -5.2650   0.9722  -0.0634
 7JC  S1   S  S     0   1.383  -4.2501   0.2306  -0.7894
 7JC  O2   O  OS    0  -0.659  -4.2858   0.1613  -2.2412
 7JC  N3   N  NC1   0  -0.750  -4.2960  -1.3296  -0.2797
 7JC  C17  C  CH3   0  -0.665  -3.0363  -1.5514   1.8890
 7JC  C6   C  CR66  0  -0.121  -0.2988   0.9559  -0.5916
 7JC  C5   C  CR6   0   0.624   0.9007   0.4687  -1.2698
 7JC  O    O  O     0  -0.431   0.8804  -0.3718  -2.1439
 7JC  N2   N  NR6   0  -0.621   1.0513   2.3613   0.8093
 7JC  O1   O  O     0  -0.471   3.3071   2.2931   0.5742
 7JC  N1   N  NR6   0  -0.592   2.0811   1.0465  -0.8506
 7JC  C4   C  CH2   0  -0.413   3.3240   0.6075  -1.4902
 7JC  N    N  N     0  -0.381   4.5749  -2.7436  -0.3866
 7JC  S    S  S2    0   0.220   4.7250  -0.4603   0.7349
 7JC  C    C  CH3   0  -0.722   5.7667  -2.8535   1.7712
 7JC  H3   H  HCR5  0   0.271   3.5271  -2.1903  -2.1460
 7JC  H6   H  HCR6  0   0.295  -1.5893  -0.2732  -1.7625
 7JC  H7   H  HCR6  0   0.299  -3.4740   2.2325   1.1719
 7JC  H8   H  HCR6  0   0.308  -1.3224   3.1066   1.8352
 7JC  H9   H  HCH3  0   0.267   0.7152   2.9053   2.8104
 7JC  H11  H  HCH3  0   0.293   2.1959   3.5396   2.0939
 7JC  H10  H  HCH3  0   0.267   0.6437   4.2443   1.6438
 7JC  H14  H  HCH2  0   0.262  -5.7007  -3.3517   0.5633
 7JC  H13  H  HCH2  0   0.259  -4.8359  -3.5867   2.1508
 7JC  H16  H  HCH2  0   0.257  -5.5851  -1.2717   2.8735
 7JC  H15  H  HCH2  0   0.263  -6.4474  -1.0707   1.2840
 7JC  H12  H  HNC1  0   0.417  -3.7488  -1.9450  -0.8727
 7JC  H19  H  HCH3  0   0.241  -3.1282  -2.0265   2.8656
 7JC  H18  H  HCH3  0   0.238  -2.2072  -2.0280   1.3626
 7JC  H17  H  HCH3  0   0.237  -2.7722  -0.5079   2.0593
 7JC  H5   H  HCH2  0   0.306   4.0063   1.4524  -1.5372
 7JC  H4   H  HCH2  0   0.303   3.0916   0.3255  -2.5137
 7JC  H1   H  HCH3  0   0.267   6.8342  -2.6341   1.7195
 7JC  H2   H  HCH3  0   0.262   5.4151  -2.5423   2.7539
 7JC  H    H  HCH3  0   0.265   5.6353  -3.9295   1.6785
 7JC  C13  C  CH3   0  -0.562   1.1540   3.3182   1.9037

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
 7JC  C13  N2   single    1.457  0.020  1.457
 7JC  C10  C9   aromatic  1.378  0.020  1.378
 7JC  C10  C11  aromatic  1.400  0.020  1.400
 7JC  N2   C11  single    1.377  0.020  1.377
 7JC  N2   C12  single    1.373  0.020  1.373
 7JC  C9   C8   aromatic  1.392  0.020  1.392
 7JC  O1   C12  double    1.213  0.020  1.213
 7JC  C11  C6   aromatic  1.399  0.020  1.399
 7JC  C12  N1   single    1.386  0.020  1.386
 7JC  S    C1   aromatic  1.730  0.020  1.730
 7JC  S    C3   aromatic  1.725  0.020  1.725
 7JC  O2   S1   double    1.454  0.020  1.454
 7JC  C    C1   single    1.488  0.020  1.488
 7JC  C8   S1   single    1.774  0.020  1.774
 7JC  C8   C7   aromatic  1.380  0.020  1.380
 7JC  N3   S1   single    1.642  0.020  1.642
 7JC  N3   C14  single    1.442  0.020  1.442
 7JC  C6   C7   aromatic  1.388  0.020  1.388
 7JC  C6   C5   single    1.462  0.020  1.462
 7JC  C17  C14  single    1.509  0.020  1.509
 7JC  N1   C5   single    1.379  0.020  1.379
 7JC  N1   C4   single    1.465  0.020  1.465
 7JC  C1   N    aromatic  1.296  0.020  1.296
 7JC  S1   O3   double    1.452  0.020  1.452
 7JC  C14  C16  single    1.497  0.020  1.497
 7JC  C14  C15  single    1.501  0.020  1.501
 7JC  C16  C15  single    1.496  0.020  1.496
 7JC  C5   O    double    1.213  0.020  1.213
 7JC  C3   C4   single    1.490  0.020  1.490
 7JC  C3   C2   aromatic  1.358  0.020  1.358
 7JC  N    C2   aromatic  1.364  0.020  1.364
 7JC  C2   H3   single    0.930  0.020  1.080
 7JC  C7   H6   single    0.930  0.020  1.080
 7JC  C9   H7   single    0.930  0.020  1.080
 7JC  C10  H8   single    0.930  0.020  1.080
 7JC  C13  H9   single    0.970  0.020  1.090
 7JC  C13  H11  single    0.970  0.020  1.090
 7JC  C13  H10  single    0.970  0.020  1.090
 7JC  C15  H14  single    0.970  0.020  1.090
 7JC  C15  H13  single    0.970  0.020  1.090
 7JC  C16  H16  single    0.970  0.020  1.090
 7JC  C16  H15  single    0.970  0.020  1.090
 7JC  N3   H12  single    0.890  0.020  1.040
 7JC  C17  H19  single    0.970  0.020  1.090
 7JC  C17  H18  single    0.970  0.020  1.090
 7JC  C17  H17  single    0.970  0.020  1.090
 7JC  C4   H5   single    0.970  0.020  1.090
 7JC  C4   H4   single    0.970  0.020  1.090
 7JC  C    H1   single    0.970  0.020  1.090
 7JC  C    H2   single    0.970  0.020  1.090
 7JC  C    H    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
 7JC  C    C1   S    121.32  3.000
 7JC  C    C1   N    124.71  3.000
 7JC  S    C1   N    113.96  3.000
 7JC  H3   C2   N    119.85  3.000
 7JC  H3   C2   C3   123.86  3.000
 7JC  N    C2   C3   116.29  3.000
 7JC  S    C3   C4   123.80  3.000
 7JC  C4   C3   C2   127.49  3.000
 7JC  S    C3   C2   108.70  3.000
 7JC  H6   C7   C6   118.83  3.000
 7JC  H6   C7   C8   121.46  3.000
 7JC  C6   C7   C8   119.71  3.000
 7JC  S1   C8   C9   120.57  3.000
 7JC  S1   C8   C7   119.16  3.000
 7JC  C9   C8   C7   120.26  3.000
 7JC  H7   C9   C10  118.97  3.000
 7JC  H7   C9   C8   120.71  3.000
 7JC  C10  C9   C8   120.32  3.000
 7JC  H8   C10  C11  121.44  3.000
 7JC  H8   C10  C9   118.40  3.000
 7JC  C11  C10  C9   120.16  3.000
 7JC  N2   C11  C6   119.73  3.000
 7JC  C6   C11  C10  118.91  3.000
 7JC  N2   C11  C10  121.36  3.000
 7JC  N1   C12  O1   120.24  3.000
 7JC  N1   C12  N2   117.19  3.000
 7JC  O1   C12  N2   122.57  3.000
 7JC  C17  C14  N3   117.10  3.000
 7JC  C17  C14  C16  119.30  3.000
 7JC  N3   C14  C16  116.39  3.000
 7JC  C16  C14  C15   59.90  3.000
 7JC  C17  C14  C15  118.14  3.000
 7JC  N3   C14  C15  113.45  3.000
 7JC  H13  C15  H14  114.73  3.000
 7JC  H13  C15  C16  118.95  3.000
 7JC  H14  C15  C16  117.78  3.000
 7JC  H13  C15  C14  117.01  3.000
 7JC  H14  C15  C14  117.65  3.000
 7JC  C16  C15  C14   59.90  3.000
 7JC  H15  C16  H16  114.53  3.000
 7JC  H15  C16  C15  117.88  3.000
 7JC  H16  C16  C15  118.58  3.000
 7JC  H15  C16  C14  118.27  3.000
 7JC  H16  C16  C14  116.84  3.000
 7JC  C15  C16  C14   60.20  3.000
 7JC  N3   S1   O2   105.30  3.000
 7JC  N3   S1   O3   108.10  3.000
 7JC  O2   S1   O3   120.44  3.000
 7JC  O3   S1   C8   107.14  3.000
 7JC  N3   S1   C8   108.11  3.000
 7JC  O2   S1   C8   107.25  3.000
 7JC  H12  N3   S1   112.31  3.000
 7JC  H12  N3   C14  114.78  3.000
 7JC  S1   N3   C14  122.97  3.000
 7JC  H17  C17  H18  108.02  3.000
 7JC  H17  C17  H19  107.33  3.000
 7JC  H18  C17  H19  107.81  3.000
 7JC  H17  C17  C14  112.38  3.000
 7JC  H18  C17  C14  110.90  3.000
 7JC  H19  C17  C14  110.23  3.000
 7JC  C5   C6   C11  120.11  3.000
 7JC  C5   C6   C7   119.25  3.000
 7JC  C11  C6   C7   120.63  3.000
 7JC  N1   C5   O    121.58  3.000
 7JC  O    C5   C6   123.48  3.000
 7JC  N1   C5   C6   114.94  3.000
 7JC  C13  N2   C12  118.35  3.000
 7JC  C12  N2   C11  122.42  3.000
 7JC  C13  N2   C11  119.22  3.000
 7JC  C4   N1   C5   117.89  3.000
 7JC  C4   N1   C12  116.56  3.000
 7JC  C5   N1   C12  125.31  3.000
 7JC  H4   C4   H5   107.17  3.000
 7JC  H4   C4   N1   107.90  3.000
 7JC  H5   C4   N1   108.57  3.000
 7JC  H4   C4   C3   108.89  3.000
 7JC  H5   C4   C3   111.85  3.000
 7JC  N1   C4   C3   112.26  3.000
 7JC  C2   N    C1   111.34  3.000
 7JC  C3   S    C1    89.70  3.000
 7JC  H    C    H2   108.69  3.000
 7JC  H    C    H1   108.24  3.000
 7JC  H2   C    H1   107.53  3.000
 7JC  H    C    C1   109.66  3.000
 7JC  H2   C    C1   111.68  3.000
 7JC  H1   C    C1   110.93  3.000
 7JC  H10  C13  H11  108.61  3.000
 7JC  H10  C13  H9   109.42  3.000
 7JC  H11  C13  H9   108.62  3.000
 7JC  H10  C13  N2   110.26  3.000
 7JC  H11  C13  N2   109.53  3.000
 7JC  H9   C13  N2   110.37  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
 7JC  CONST_01  C2   C3   S    C1      0.00   0.0  0
 7JC  CONST_02  C3   C2   N    C1      0.00   0.0  0
 7JC  CONST_03  S    C1   N    C2      0.00   0.0  0
 7JC  CONST_04  N    C1   S    C3      0.00   0.0  0
 7JC  CONST_05  C10  C9   C8   C7      0.00   0.0  0
 7JC  CONST_06  C10  C11  C6   C7      0.00   0.0  0
 7JC  CONST_07  C11  C10  C9   C8      0.00   0.0  0
 7JC  CONST_08  C11  C6   C7   C8      0.00   0.0  0
 7JC  CONST_09  C6   C11  C10  C9      0.00   0.0  0
 7JC  CONST_10  C6   C7   C8   C9      0.00   0.0  0
 7JC  CONST_11  S    C3   C2   N       0.00   0.0  0
 7JC  CONST_12  N1   C12  N2   C11     0.00   0.0  0
 7JC  CONST_13  C6   C5   N1   C12     0.00   0.0  0
 7JC  CONST_14  N2   C12  N1   C5      0.00   0.0  0
 7JC  CONST_15  C4   C3   S    C1    180.00   0.0  0
 7JC  CONST_16  C    C1   N    C2    180.00   0.0  0
 7JC  CONST_17  C    C1   S    C3    180.00   0.0  0
 7JC  CONST_18  S1   C8   C9   C10   180.00   0.0  0
 7JC  CONST_19  C6   C7   C8   S1    180.00   0.0  0
 7JC  CONST_20  N    C2   C3   C4    180.00   0.0  0
 7JC  CONST_21  O1   C12  N2   C11   180.00   0.0  0
 7JC  CONST_22  O    C5   N1   C12   180.00   0.0  0
 7JC  CONST_23  N1   C12  N2   C13   180.00   0.0  0
 7JC  CONST_24  C4   N1   C5   C6    180.00   0.0  0
 7JC  CONST_25  O1   C12  N1   C5    180.00   0.0  0
 7JC  CONST_26  C4   N1   C12  N2    180.00   0.0  0
 7JC  CONST_27  H3   C2   N    C1    180.00   0.0  0
 7JC  CONST_28  H7   C9   C8   C7    180.00   0.0  0
 7JC  CONST_29  H8   C10  C9   C8    180.00   0.0  0
 7JC  CONST_30  H6   C7   C8   C9    180.00   0.0  0
 7JC  CONST_31  O1   C12  N2   C13     0.00   0.0  0
 7JC  CONST_32  C4   N1   C5   O       0.00   0.0  0
 7JC  CONST_33  C4   N1   C12  O1      0.00   0.0  0
 7JC  Var_01    N1   C4   C3   C2    106.23  30.0  2
 7JC  Var_02    C12  N1   C4   C3     85.55  30.0  2
 7JC  Var_03    N3   C14  C16  C15   103.06  30.0  1
 7JC  Var_04    H14  C15  C16  C14  -107.51  30.0  1
 7JC  Var_05    O2   S1   C8   C7    -43.84  30.0  2
 7JC  Var_06    C14  N3   S1   C8     67.74  30.0  2
 7JC  Var_07    S1   N3   C14  C15   142.88  30.0  2
 7JC  Var_08    H9   C13  N2   C11    58.41  30.0  3
 7JC  Var_09    H19  C17  C14  C15   -28.34  30.0  3
 7JC  Var_10    H1   C    C1   N     104.35  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
 7JC  chir_01  C14  C17  C16  C15  both

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
 7JC  plan-1  C1   0.020
 7JC  plan-1  C2   0.020
 7JC  plan-1  C3   0.020
 7JC  plan-1  C4   0.020
 7JC  plan-1  N    0.020
 7JC  plan-1  S    0.020
 7JC  plan-1  C    0.020
 7JC  plan-1  H3   0.020
 7JC  plan-2  C7   0.020
 7JC  plan-2  C8   0.020
 7JC  plan-2  C9   0.020
 7JC  plan-2  C10  0.020
 7JC  plan-2  C11  0.020
 7JC  plan-2  C12  0.020
 7JC  plan-2  S1   0.020
 7JC  plan-2  C6   0.020
 7JC  plan-2  C5   0.020
 7JC  plan-2  O    0.020
 7JC  plan-2  N2   0.020
 7JC  plan-2  O1   0.020
 7JC  plan-2  N1   0.020
 7JC  plan-2  C4   0.020
 7JC  plan-2  H6   0.020
 7JC  plan-2  H7   0.020
 7JC  plan-2  H8   0.020
 7JC  plan-2  C13  0.020

