# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:46:47 2022
#   Inital geometry file: a 96 line input string
#   Ligand name: 6-[2-(methoxymethyl)phenyl]-8-oxidanyl-1~{H}-quinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCc1ccccc1c2cc(O)c3NC=NC(=O)c3c2
#
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
 7JV  7JV  6-[2-(methoxymethyl)phenyl]-8-oxidanyl-1~{H}-quinazolin-4-one  ligand  35  21  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_7JV
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
 7JV  C11  C  CR16  0   0.151  -4.5873  -0.4744   0.4064
 7JV  C15  C  CR16  0  -0.294   3.9774   0.6688  -0.0919
 7JV  C16  C  CR16  0  -0.248   4.1690   1.9561  -0.5737
 7JV  C17  C  CR16  0  -0.254   3.0815   2.7144  -0.9799
 7JV  C18  C  CR16  0  -0.288   1.8086   2.1698  -0.9105
 7JV  C21  C  CH3   0  -0.397   3.5044  -2.9338   1.8474
 7JV  C1   C  CR6   0   0.066   1.6059   0.8739  -0.4395
 7JV  C2   C  CR6   0   0.037   0.2233   0.3419  -0.3975
 7JV  N3   N  N     0  -0.479  -4.3809   0.5952   1.1038
 7JV  C5   C  CR16  0  -0.410  -0.1116  -0.8070  -1.1302
 7JV  C6   C  CR6   0   0.325  -1.3933  -1.3134  -1.1213
 7JV  C7   C  CR16  0  -0.375  -0.7538   0.9876   0.3351
 7JV  C8   C  CR66  0  -0.135  -2.0594   0.4923   0.3576
 7JV  C9   C  CR66  0   0.355  -2.3759  -0.6546  -0.3641
 7JV  N10  N  NR16  0  -0.666  -3.6688  -1.1177  -0.3179
 7JV  C12  C  CR6   0   0.457  -3.1234   1.1554   1.1330
 7JV  O13  O  O     0  -0.457  -2.9092   2.1671   1.7818
 7JV  C14  C  CR6   0   0.010   2.7031   0.1134  -0.0118
 7JV  O20  O  O2    0  -0.484   3.5906  -1.6159   1.3663
 7JV  H1   H  HCR6  0   0.302  -5.5777  -0.9135   0.3848
 7JV  H2   H  HCR6  0   0.253   4.8354   0.0970   0.2339
 7JV  H3   H  HCR6  0   0.256   5.1697   2.3646  -0.6278
 7JV  H4   H  HCR6  0   0.257   3.2218   3.7206  -1.3526
 7JV  H5   H  HCR6  0   0.253   0.9552   2.7518  -1.2365
 7JV  H6   H  HCH2  0   0.221   1.5641  -1.3282   1.0960
 7JV  H7   H  HCH2  0   0.219   2.4227  -1.9997  -0.2841
 7JV  H8   H  HCH3  0   0.238   4.3793  -3.1206   2.4684
 7JV  H9   H  HCH3  0   0.206   2.6064  -3.0911   2.4564
 7JV  H10  H  HCH3  0   0.207   3.4919  -3.6676   1.0329
 7JV  H11  H  HOH1  0   0.489  -1.0505  -2.7934  -2.2847
 7JV  H12  H  HCR6  0   0.285   0.6416  -1.2995  -1.7349
 7JV  H13  H  HCR6  0   0.261  -0.5125   1.8746   0.9051
 7JV  H14  H  HNR6  0   0.439  -3.9356  -1.9482  -0.8263
 7JV  O4   O  OH1   0  -0.624  -1.7873  -2.4019  -1.8008
 7JV  C19  C  CH2   0  -0.173   2.5116  -1.2762   0.5408

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
 7JV  C15  C16  aromatic  1.388  0.020  1.388
 7JV  C15  C14  aromatic  1.392  0.020  1.392
 7JV  C19  O20  single    1.400  0.020  1.400
 7JV  C19  C14  single    1.508  0.020  1.508
 7JV  C21  O20  single    1.406  0.020  1.406
 7JV  C16  C17  aromatic  1.387  0.020  1.387
 7JV  C14  C1   aromatic  1.402  0.020  1.402
 7JV  C17  C18  aromatic  1.386  0.020  1.386
 7JV  C1   C18  aromatic  1.394  0.020  1.394
 7JV  C1   C2   single    1.482  0.020  1.482
 7JV  C2   C7   aromatic  1.381  0.020  1.381
 7JV  C2   C5   aromatic  1.403  0.020  1.403
 7JV  C7   C8   aromatic  1.397  0.020  1.397
 7JV  C5   C6   aromatic  1.378  0.020  1.378
 7JV  C8   C12  single    1.474  0.020  1.474
 7JV  C8   C9   aromatic  1.392  0.020  1.392
 7JV  O13  C12  double    1.221  0.020  1.221
 7JV  C6   C9   aromatic  1.405  0.020  1.405
 7JV  C6   O4   single    1.342  0.020  1.342
 7JV  C12  N3   single    1.377  0.020  1.377
 7JV  C9   N10  single    1.374  0.020  1.374
 7JV  N3   C11  double    1.293  0.020  1.293
 7JV  N10  C11  single    1.335  0.020  1.335
 7JV  C11  H1   single    0.930  0.020  1.080
 7JV  C15  H2   single    0.930  0.020  1.080
 7JV  C16  H3   single    0.930  0.020  1.080
 7JV  C17  H4   single    0.930  0.020  1.080
 7JV  C18  H5   single    0.930  0.020  1.080
 7JV  C19  H6   single    0.970  0.020  1.090
 7JV  C19  H7   single    0.970  0.020  1.090
 7JV  C21  H8   single    0.970  0.020  1.090
 7JV  C21  H9   single    0.970  0.020  1.090
 7JV  C21  H10  single    0.970  0.020  1.090
 7JV  O4   H11  single    0.850  0.020  0.980
 7JV  C5   H12  single    0.930  0.020  1.080
 7JV  C7   H13  single    0.930  0.020  1.080
 7JV  N10  H14  single    0.860  0.020  1.020

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
 7JV  H1   C11  N10  115.01  3.000
 7JV  H1   C11  N3   119.45  3.000
 7JV  N10  C11  N3   125.54  3.000
 7JV  H2   C15  C14  119.86  3.000
 7JV  H2   C15  C16  119.05  3.000
 7JV  C14  C15  C16  121.09  3.000
 7JV  H3   C16  C17  120.27  3.000
 7JV  H3   C16  C15  119.68  3.000
 7JV  C17  C16  C15  120.05  3.000
 7JV  H4   C17  C18  120.11  3.000
 7JV  H4   C17  C16  120.51  3.000
 7JV  C18  C17  C16  119.38  3.000
 7JV  H5   C18  C1   119.12  3.000
 7JV  H5   C18  C17  119.82  3.000
 7JV  C1   C18  C17  121.05  3.000
 7JV  H10  C21  H9   107.90  3.000
 7JV  H10  C21  H8   108.54  3.000
 7JV  H9   C21  H8   108.46  3.000
 7JV  H10  C21  O20  111.96  3.000
 7JV  H9   C21  O20  112.02  3.000
 7JV  H8   C21  O20  107.86  3.000
 7JV  C14  C1   C2   121.79  3.000
 7JV  C2   C1   C18  118.62  3.000
 7JV  C14  C1   C18  119.58  3.000
 7JV  C7   C2   C5   119.39  3.000
 7JV  C5   C2   C1   120.12  3.000
 7JV  C7   C2   C1   120.48  3.000
 7JV  C12  N3   C11  119.58  3.000
 7JV  H12  C5   C6   118.87  3.000
 7JV  H12  C5   C2   119.82  3.000
 7JV  C6   C5   C2   121.30  3.000
 7JV  C9   C6   C5   118.80  3.000
 7JV  C9   C6   O4   116.61  3.000
 7JV  C5   C6   O4   124.59  3.000
 7JV  H13  C7   C8   119.40  3.000
 7JV  H13  C7   C2   120.32  3.000
 7JV  C8   C7   C2   120.27  3.000
 7JV  C12  C8   C9   118.64  3.000
 7JV  C9   C8   C7   119.77  3.000
 7JV  C12  C8   C7   121.58  3.000
 7JV  N10  C9   C8   118.31  3.000
 7JV  N10  C9   C6   121.22  3.000
 7JV  C8   C9   C6   120.47  3.000
 7JV  H14  N10  C9   120.59  3.000
 7JV  H14  N10  C11  119.20  3.000
 7JV  C9   N10  C11  120.22  3.000
 7JV  O13  C12  C8   121.71  3.000
 7JV  O13  C12  N3   120.58  3.000
 7JV  C8   C12  N3   117.71  3.000
 7JV  C1   C14  C19  120.83  3.000
 7JV  C1   C14  C15  118.84  3.000
 7JV  C19  C14  C15  120.33  3.000
 7JV  C21  O20  C19  112.45  3.000
 7JV  H11  O4   C6   111.04  3.000
 7JV  H7   C19  H6   106.13  3.000
 7JV  H7   C19  O20  110.15  3.000
 7JV  H6   C19  O20  110.78  3.000
 7JV  H7   C19  C14  109.96  3.000
 7JV  H6   C19  C14  109.77  3.000
 7JV  O20  C19  C14  109.99  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
 7JV  CONST_01  C18  C17  C16  C15     0.00   0.0  0
 7JV  CONST_02  C18  C1   C14  C15     0.00   0.0  0
 7JV  CONST_03  C2   C1   C14  C15   180.00   0.0  0
 7JV  CONST_04  C1   C14  C15  C16     0.00   0.0  0
 7JV  CONST_05  C1   C18  C17  C16     0.00   0.0  0
 7JV  CONST_06  C14  C15  C16  C17     0.00   0.0  0
 7JV  CONST_07  C14  C1   C18  C17     0.00   0.0  0
 7JV  CONST_08  C2   C1   C18  C17   180.00   0.0  0
 7JV  CONST_11  C8   C7   C2   C1    180.00   0.0  0
 7JV  CONST_12  C6   C5   C2   C1    180.00   0.0  0
 7JV  CONST_13  C9   C8   C7   C2      0.00   0.0  0
 7JV  CONST_14  C9   C6   C5   C2      0.00   0.0  0
 7JV  CONST_16  C8   C7   C2   C5      0.00   0.0  0
 7JV  CONST_17  C8   C9   C6   C5      0.00   0.0  0
 7JV  CONST_18  C7   C2   C5   C6      0.00   0.0  0
 7JV  CONST_19  C7   C8   C9   C6      0.00   0.0  0
 7JV  CONST_21  C9   N10  C11  N3      0.00   0.0  0
 7JV  CONST_22  C12  N3   C11  N10     0.00   0.0  0
 7JV  CONST_23  C19  C14  C15  C16   180.00   0.0  0
 7JV  CONST_24  C19  C14  C1   C18   180.00   0.0  0
 7JV  CONST_25  C2   C1   C14  C19     0.00   0.0  0
 7JV  CONST_26  O4   C6   C5   C2    180.00   0.0  0
 7JV  CONST_27  C8   C9   C6   O4    180.00   0.0  0
 7JV  CONST_28  N10  C9   C6   O4      0.00   0.0  0
 7JV  CONST_29  H4   C17  C16  C15   180.00   0.0  0
 7JV  CONST_30  H5   C18  C17  C16   180.00   0.0  0
 7JV  CONST_31  H2   C15  C16  C17   180.00   0.0  0
 7JV  CONST_32  H3   C16  C17  C18   180.00   0.0  0
 7JV  CONST_33  H13  C7   C2   C1      0.00   0.0  0
 7JV  CONST_34  H12  C5   C2   C1      0.00   0.0  0
 7JV  CONST_35  H14  N10  C11  N3    180.00   0.0  0
 7JV  CONST_36  H1   C11  N10  C9    180.00   0.0  0
 7JV  Var_01    O20  C19  C14  C15    22.92  30.0  2
 7JV  Var_02    C14  C19  O20  C21  -176.47  30.0  1
 7JV  Var_03    H8   C21  O20  C19   179.45  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
 7JV  plan-1  C15  0.020
 7JV  plan-1  C16  0.020
 7JV  plan-1  C17  0.020
 7JV  plan-1  C18  0.020
 7JV  plan-1  C1   0.020
 7JV  plan-1  C2   0.020
 7JV  plan-1  C14  0.020
 7JV  plan-1  H2   0.020
 7JV  plan-1  H3   0.020
 7JV  plan-1  H4   0.020
 7JV  plan-1  H5   0.020
 7JV  plan-1  C19  0.020
 7JV  plan-2  C11  0.020
 7JV  plan-2  C1   0.020
 7JV  plan-2  C2   0.020
 7JV  plan-2  N3   0.020
 7JV  plan-2  C5   0.020
 7JV  plan-2  C6   0.020
 7JV  plan-2  C7   0.020
 7JV  plan-2  C8   0.020
 7JV  plan-2  C9   0.020
 7JV  plan-2  N10  0.020
 7JV  plan-2  C12  0.020
 7JV  plan-2  O13  0.020
 7JV  plan-2  H1   0.020
 7JV  plan-2  H12  0.020
 7JV  plan-2  H13  0.020
 7JV  plan-2  H14  0.020
 7JV  plan-2  O4   0.020

