# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:56:58 2022
#   Inital geometry file: a 89 line input string
#   Ligand name: 2-azanyl-6-methyl-5-pyridin-4-ylsulfanyl-3~{H}-quinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc2N=C(N)NC(=O)c2c1Sc3ccncc3
#
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
 7Z9  7Z9  2-azanyl-6-methyl-5-pyridin-4-ylsulfanyl-3~{H}-quinazolin-4-one  ligand  32  20  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7Z9
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
 7Z9  C15  C  CR6   0   0.016  -2.3088  -0.2642   0.1881
 7Z9  C17  C  CR16  0  -0.058  -4.1197  -1.7547  -0.2625
 7Z9  C20  C  CR16  0  -0.317  -1.9828  -0.3558  -1.1605
 7Z9  C19  C  CR16  0  -0.062  -2.7618  -1.1625  -1.9741
 7Z9  C11  C  CR6   0   0.550   1.0434  -1.0827   0.6156
 7Z9  C16  C  CR16  0  -0.351  -3.4092  -0.9869   0.6438
 7Z9  C2   C  CR6   0   0.117   0.0893   2.5598   0.0914
 7Z9  C3   C  CR6   0  -0.273   0.0076   1.2274   0.4724
 7Z9  C4   C  CR66  0  -0.040   1.0737   0.3290   0.2287
 7Z9  C5   C  CR66  0   0.252   2.2389   0.7871  -0.4203
 7Z9  C6   C  CR16  0  -0.312   2.3078   2.1394  -0.7969
 7Z9  C7   C  CR16  0  -0.284   1.2663   2.9906  -0.5435
 7Z9  N8   N  N     0  -0.526   3.3176   0.0049  -0.7088
 7Z9  C9   C  CR6   0   0.670   3.2733  -1.2397  -0.3478
 7Z9  N10  N  NR16  0  -0.714   2.1945  -1.7725   0.2930
 7Z9  N13  N  NH2   0  -0.833   4.3120  -2.0568  -0.5659
 7Z9  S14  S  S2    0   0.122  -1.4616   0.7439   1.3427
 7Z9  N18  N  N     0  -0.417  -3.8138  -1.8547  -1.5520
 7Z9  H1   H  HCR6  0   0.266  -4.9787  -2.3217   0.0794
 7Z9  H2   H  HCR6  0   0.275  -1.1455   0.1814  -1.5840
 7Z9  H3   H  HCR6  0   0.266  -2.5172  -1.2455  -3.0276
 7Z9  H4   H  HCR6  0   0.278  -3.7110  -0.9614   1.6828
 7Z9  H5   H  HCH3  0   0.251  -1.9484   3.2195  -0.1637
 7Z9  H6   H  HCH3  0   0.252  -1.2404   3.6933   1.3690
 7Z9  H7   H  HCH3  0   0.251  -0.7537   4.5140  -0.1073
 7Z9  H8   H  HCR6  0   0.264   3.2025   2.4920  -1.2929
 7Z9  H9   H  HCR6  0   0.264   1.3444   4.0274  -0.8466
 7Z9  H10  H  HNR6  0   0.425   2.2078  -2.7490   0.5589
 7Z9  H11  H  HNH2  0   0.412   5.0633  -1.7213  -1.1440
 7Z9  H12  H  HNH2  0   0.415   4.2293  -3.0534  -0.4596
 7Z9  O12  O  O     0  -0.439   0.1365  -1.6726   1.1702
 7Z9  C1   C  CH3   0  -0.717  -1.0225   3.5453   0.3112

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
 7Z9  C19  N18  aromatic  1.328  0.020  1.328
 7Z9  C19  C20  aromatic  1.385  0.020  1.385
 7Z9  O12  C11  double    1.216  0.020  1.216
 7Z9  N18  C17  aromatic  1.329  0.020  1.329
 7Z9  C20  C15  aromatic  1.390  0.020  1.390
 7Z9  N10  C11  single    1.380  0.020  1.380
 7Z9  N10  C9   single    1.363  0.020  1.363
 7Z9  N13  C9   single    1.339  0.020  1.339
 7Z9  C11  C4   single    1.464  0.020  1.464
 7Z9  C17  C16  aromatic  1.384  0.020  1.384
 7Z9  C15  C16  aromatic  1.393  0.020  1.393
 7Z9  C15  S14  single    1.751  0.020  1.751
 7Z9  C9   N8   double    1.297  0.020  1.297
 7Z9  S14  C3   single    1.775  0.020  1.775
 7Z9  C4   C3   aromatic  1.415  0.020  1.415
 7Z9  C4   C5   aromatic  1.410  0.020  1.410
 7Z9  N8   C5   single    1.363  0.020  1.363
 7Z9  C3   C2   aromatic  1.388  0.020  1.388
 7Z9  C5   C6   aromatic  1.406  0.020  1.406
 7Z9  C2   C1   single    1.502  0.020  1.502
 7Z9  C2   C7   aromatic  1.405  0.020  1.405
 7Z9  C6   C7   aromatic  1.369  0.020  1.369
 7Z9  C17  H1   single    0.930  0.020  1.080
 7Z9  C20  H2   single    0.930  0.020  1.080
 7Z9  C19  H3   single    0.930  0.020  1.080
 7Z9  C16  H4   single    0.930  0.020  1.080
 7Z9  C1   H5   single    0.970  0.020  1.090
 7Z9  C1   H6   single    0.970  0.020  1.090
 7Z9  C1   H7   single    0.970  0.020  1.090
 7Z9  C6   H8   single    0.930  0.020  1.080
 7Z9  C7   H9   single    0.930  0.020  1.080
 7Z9  N10  H10  single    0.860  0.020  1.020
 7Z9  N13  H11  single    0.890  0.020  1.040
 7Z9  N13  H12  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
 7Z9  S14  C15  C16  117.72  3.000
 7Z9  S14  C15  C20  124.33  3.000
 7Z9  C16  C15  C20  117.92  3.000
 7Z9  H1   C17  N18  116.66  3.000
 7Z9  H1   C17  C16  119.36  3.000
 7Z9  N18  C17  C16  123.98  3.000
 7Z9  H2   C20  C19  119.65  3.000
 7Z9  H2   C20  C15  121.92  3.000
 7Z9  C19  C20  C15  118.43  3.000
 7Z9  H3   C19  N18  116.58  3.000
 7Z9  H3   C19  C20  119.22  3.000
 7Z9  N18  C19  C20  124.21  3.000
 7Z9  O12  C11  N10  119.09  3.000
 7Z9  N10  C11  C4   113.76  3.000
 7Z9  O12  C11  C4   127.15  3.000
 7Z9  H4   C16  C17  119.90  3.000
 7Z9  H4   C16  C15  121.47  3.000
 7Z9  C17  C16  C15  118.62  3.000
 7Z9  C7   C2   C3   117.88  3.000
 7Z9  C7   C2   C1   119.02  3.000
 7Z9  C3   C2   C1   123.09  3.000
 7Z9  S14  C3   C4   122.35  3.000
 7Z9  C4   C3   C2   121.18  3.000
 7Z9  S14  C3   C2   116.41  3.000
 7Z9  C5   C4   C3   119.70  3.000
 7Z9  C5   C4   C11  116.87  3.000
 7Z9  C3   C4   C11  123.43  3.000
 7Z9  N8   C5   C6   117.16  3.000
 7Z9  C6   C5   C4   118.45  3.000
 7Z9  N8   C5   C4   124.39  3.000
 7Z9  H8   C6   C7   120.76  3.000
 7Z9  H8   C6   C5   118.48  3.000
 7Z9  C7   C6   C5   120.76  3.000
 7Z9  H9   C7   C6   119.25  3.000
 7Z9  H9   C7   C2   118.71  3.000
 7Z9  C6   C7   C2   122.04  3.000
 7Z9  C9   N8   C5   117.69  3.000
 7Z9  N13  C9   N10  116.86  3.000
 7Z9  N13  C9   N8   120.91  3.000
 7Z9  N10  C9   N8   122.21  3.000
 7Z9  H10  N10  C9   119.35  3.000
 7Z9  H10  N10  C11  115.58  3.000
 7Z9  C9   N10  C11  125.07  3.000
 7Z9  H12  N13  H11  116.93  3.000
 7Z9  H12  N13  C9   121.57  3.000
 7Z9  H11  N13  C9   118.00  3.000
 7Z9  C3   S14  C15  103.53  3.000
 7Z9  C19  N18  C17  116.83  3.000
 7Z9  H7   C1   H6   107.55  3.000
 7Z9  H7   C1   H5   107.94  3.000
 7Z9  H6   C1   H5   107.07  3.000
 7Z9  H7   C1   C2   110.16  3.000
 7Z9  H6   C1   C2   112.28  3.000
 7Z9  H5   C1   C2   111.64  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
 7Z9  CONST_01  N18  C19  C20  C15    0.00   0.0  0
 7Z9  CONST_02  N18  C17  C16  C15    0.00   0.0  0
 7Z9  CONST_03  C20  C19  N18  C17    0.00   0.0  0
 7Z9  CONST_04  C20  C15  C16  C17    0.00   0.0  0
 7Z9  CONST_05  C16  C17  N18  C19    0.00   0.0  0
 7Z9  CONST_06  C16  C15  C20  C19    0.00   0.0  0
 7Z9  CONST_07  C5   C4   C3   C2     0.00   0.0  0
 7Z9  CONST_08  C5   C6   C7   C2     0.00   0.0  0
 7Z9  CONST_09  C6   C5   C4   C3     0.00   0.0  0
 7Z9  CONST_10  C6   C7   C2   C3     0.00   0.0  0
 7Z9  CONST_11  C7   C2   C3   C4     0.00   0.0  0
 7Z9  CONST_12  C7   C6   C5   C4     0.00   0.0  0
 7Z9  CONST_13  N8   C9   N10  C11    0.00   0.0  0
 7Z9  CONST_14  C9   N10  C11  C4     0.00   0.0  0
 7Z9  CONST_15  N10  C9   N8   C5     0.00   0.0  0
 7Z9  CONST_16  S14  C15  C16  C17  180.00   0.0  0
 7Z9  CONST_17  S14  C15  C20  C19  180.00   0.0  0
 7Z9  CONST_18  S14  C3   C4   C11    0.00   0.0  0
 7Z9  CONST_19  C4   C3   C2   C1   180.00   0.0  0
 7Z9  CONST_20  C6   C7   C2   C1   180.00   0.0  0
 7Z9  CONST_21  S14  C3   C4   C5   180.00   0.0  0
 7Z9  CONST_22  S14  C3   C2   C7   180.00   0.0  0
 7Z9  CONST_23  N13  C9   N10  C11  180.00   0.0  0
 7Z9  CONST_24  N13  C9   N8   C5   180.00   0.0  0
 7Z9  CONST_25  O12  C11  N10  C9   180.00   0.0  0
 7Z9  CONST_26  H3   C19  C20  C15  180.00   0.0  0
 7Z9  CONST_27  H1   C17  C16  C15  180.00   0.0  0
 7Z9  CONST_28  H4   C16  C15  C20  180.00   0.0  0
 7Z9  CONST_29  H2   C20  C15  C16  180.00   0.0  0
 7Z9  CONST_30  H8   C6   C7   C2   180.00   0.0  0
 7Z9  CONST_31  H9   C7   C2   C3   180.00   0.0  0
 7Z9  CONST_32  H10  N10  C11  C4   180.00   0.0  0
 7Z9  CONST_33  H11  N13  C9   N8     0.00   0.0  0
 7Z9  CONST_34  H12  N13  C9   N8   180.00   0.0  0
 7Z9  Var_01    C4   C3   S14  C15  -73.03  30.0  2
 7Z9  Var_02    H5   C1   C2   C3   -57.49  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
 7Z9  plan-1  C15  0.020
 7Z9  plan-1  C17  0.020
 7Z9  plan-1  C20  0.020
 7Z9  plan-1  C19  0.020
 7Z9  plan-1  C16  0.020
 7Z9  plan-1  S14  0.020
 7Z9  plan-1  N18  0.020
 7Z9  plan-1  H1   0.020
 7Z9  plan-1  H2   0.020
 7Z9  plan-1  H3   0.020
 7Z9  plan-1  H4   0.020
 7Z9  plan-2  C11  0.020
 7Z9  plan-2  C2   0.020
 7Z9  plan-2  C3   0.020
 7Z9  plan-2  C4   0.020
 7Z9  plan-2  C5   0.020
 7Z9  plan-2  C6   0.020
 7Z9  plan-2  C7   0.020
 7Z9  plan-2  N8   0.020
 7Z9  plan-2  C9   0.020
 7Z9  plan-2  N10  0.020
 7Z9  plan-2  N13  0.020
 7Z9  plan-2  S14  0.020
 7Z9  plan-2  H8   0.020
 7Z9  plan-2  H9   0.020
 7Z9  plan-2  H10  0.020
 7Z9  plan-2  H11  0.020
 7Z9  plan-2  H12  0.020
 7Z9  plan-2  O12  0.020
 7Z9  plan-2  C1   0.020

