# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 21:23:43 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: 3-(2,6-dimethylphenyl)-1-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)N(C(=O)c2cc(ccc12)C(=O)C3=C(O)CCCC3=O)c4c(C)cccc4C
#
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
 94L  94L  3-(2,6-dimethylphenyl)-1-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione  ligand  53  31  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_94L
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
 94L  C10  C  CR6   0   0.026   1.9208   0.1216  -0.5651
 94L  C13  C  CR16  0  -0.337   0.7997  -1.9771  -1.0059
 94L  C15  C  CR66  0  -0.109  -0.4669  -0.0587  -0.2941
 94L  C17  C  CR6   0   0.582  -1.7388   0.5722   0.0386
 94L  C20  C  CR6   0   0.238  -4.1290   0.3176   0.2017
 94L  C21  C  CR6   0   0.721  -2.8240  -1.5970  -0.4273
 94L  C24  C  CR6   0   0.115  -4.6184   0.2767   1.5046
 94L  C26  C  CR16  0  -0.214  -6.5837   1.4418   0.7215
 94L  C28  C  CR6   0   0.116  -4.8291   0.9061  -0.8484
 94L  C1   C  CH2   0  -0.546   6.9481   0.7105  -0.3225
 94L  C2   C  CH2   0  -0.469   7.0319  -0.1556   0.9225
 94L  C3   C  CH2   0  -0.563   5.9589  -1.2323   0.9003
 94L  C4   C  C     0   0.358   4.5774  -0.6469   0.7552
 94L  C5   C  C     0  -0.356   4.4317   0.4816  -0.1727
 94L  C6   C  C     0   0.447   5.5593   1.1783  -0.5918
 94L  O7   O  OH1   0  -0.563   5.4789   2.2775  -1.2778
 94L  C9   C  C     0   0.417   3.1349   0.9704  -0.6113
 94L  O11  O  O     0  -0.482   3.0191   2.0969  -1.1144
 94L  C12  C  CR16  0  -0.230   1.9499  -1.2231  -0.9449
 94L  C14  C  CR66  0   0.437  -0.4321  -1.4063  -0.6631
 94L  C16  C  CR16  0  -0.316   0.7010   0.6968  -0.2662
 94L  N18  N  NR6   0  -0.703  -2.8429  -0.2543  -0.0700
 94L  O19  O  O     0  -0.428  -1.8597   1.7306   0.3760
 94L  O22  O  O     0  -0.463  -3.8572  -2.2264  -0.4896
 94L  N23  N  NR6   0  -0.618  -1.5960  -2.1460  -0.6930
 94L  C25  C  CR16  0  -0.349  -5.8629   0.8507   1.7475
 94L  C27  C  CR16  0  -0.349  -6.0705   1.4684  -0.5662
 94L  C29  C  CH3   0  -0.739  -3.8378  -0.3601   2.6154
 94L  C30  C  CH3   0  -0.738  -4.2673   0.9442  -2.2387
 94L  C31  C  CH3   0  -0.561  -1.5336  -3.5601  -1.0376
 94L  H1   H  HCR6  0   0.301   0.8709  -3.0049  -1.3275
 94L  H2   H  HCR6  0   0.258  -7.5497   1.8841   0.9273
 94L  H3   H  HCH2  0   0.289   7.6100   1.5749  -0.2536
 94L  H4   H  HCH2  0   0.291   7.2707   0.1425  -1.2031
 94L  H5   H  HCH2  0   0.266   8.0201  -0.6101   0.9864
 94L  H6   H  HCH2  0   0.251   6.9114   0.4685   1.8110
 94L  H7   H  HCH2  0   0.269   6.1210  -1.8982   0.0442
 94L  H8   H  HCH2  0   0.270   5.9925  -1.8480   1.7992
 94L  H11  H  HOH1  0   0.492   4.5026   2.5026  -1.3650
 94L  H12  H  HCR6  0   0.280   2.8823  -1.6875  -1.2373
 94L  H13  H  HCR6  0   0.274   0.6379   1.7409   0.0102
 94L  H14  H  HCR6  0   0.253  -6.2665   0.8340   2.7523
 94L  H15  H  HCR6  0   0.253  -6.6364   1.9329  -1.3643
 94L  H16  H  HCH3  0   0.252  -2.9063   0.1727   2.8140
 94L  H17  H  HCH3  0   0.258  -4.4155  -0.3597   3.5384
 94L  H18  H  HCH3  0   0.249  -3.5787  -1.3960   2.3931
 94L  H19  H  HCH3  0   0.250  -4.0280  -0.0519  -2.6138
 94L  H20  H  HCH3  0   0.258  -4.9829   1.3893  -2.9279
 94L  H21  H  HCH3  0   0.252  -3.3542   1.5400  -2.2866
 94L  H22  H  HCH3  0   0.290  -2.5172  -3.9990  -0.9333
 94L  H23  H  HCH3  0   0.265  -1.1988  -3.6913  -2.0655
 94L  H24  H  HCH3  0   0.266  -0.8506  -4.0778  -0.3671
 94L  O8   O  O     0  -0.412   3.6340  -1.0899   1.3836

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
 94L  O8   C4   double    1.217  0.020  1.217
 94L  O11  C9   double    1.239  0.020  1.239
 94L  C4   C3   single    1.507  0.020  1.507
 94L  C4   C5   single    1.468  0.020  1.468
 94L  C29  C24  single    1.500  0.020  1.500
 94L  C3   C2   single    1.520  0.020  1.520
 94L  C9   C5   single    1.454  0.020  1.454
 94L  C9   C10  single    1.482  0.020  1.482
 94L  O19  C17  double    1.213  0.020  1.213
 94L  C5   C6   double    1.390  0.020  1.390
 94L  C25  C24  aromatic  1.392  0.020  1.392
 94L  C25  C26  aromatic  1.386  0.020  1.386
 94L  C16  C10  aromatic  1.381  0.020  1.381
 94L  C16  C15  aromatic  1.391  0.020  1.391
 94L  C24  C20  aromatic  1.392  0.020  1.392
 94L  C10  C12  aromatic  1.398  0.020  1.398
 94L  C17  C15  single    1.458  0.020  1.458
 94L  C17  N18  single    1.383  0.020  1.383
 94L  C2   C1   single    1.519  0.020  1.519
 94L  C26  C27  aromatic  1.386  0.020  1.386
 94L  C15  C14  aromatic  1.398  0.020  1.398
 94L  C6   C1   single    1.490  0.020  1.490
 94L  C6   O7   single    1.298  0.020  1.298
 94L  C20  N18  single    1.433  0.020  1.433
 94L  C20  C28  aromatic  1.393  0.020  1.393
 94L  C12  C13  aromatic  1.377  0.020  1.377
 94L  N18  C21  single    1.390  0.020  1.390
 94L  C14  C13  aromatic  1.400  0.020  1.400
 94L  C14  N23  single    1.379  0.020  1.379
 94L  C27  C28  aromatic  1.392  0.020  1.392
 94L  C28  C30  single    1.500  0.020  1.500
 94L  C21  N23  single    1.371  0.020  1.371
 94L  C21  O22  double    1.211  0.020  1.211
 94L  N23  C31  single    1.457  0.020  1.457
 94L  C13  H1   single    0.930  0.020  1.080
 94L  C26  H2   single    0.930  0.020  1.080
 94L  C1   H3   single    0.970  0.020  1.090
 94L  C1   H4   single    0.970  0.020  1.090
 94L  C2   H5   single    0.970  0.020  1.090
 94L  C2   H6   single    0.970  0.020  1.090
 94L  C3   H7   single    0.970  0.020  1.090
 94L  C3   H8   single    0.970  0.020  1.090
 94L  O7   H11  single    0.850  0.020  0.980
 94L  C12  H12  single    0.930  0.020  1.080
 94L  C16  H13  single    0.930  0.020  1.080
 94L  C25  H14  single    0.930  0.020  1.080
 94L  C27  H15  single    0.930  0.020  1.080
 94L  C29  H16  single    0.970  0.020  1.090
 94L  C29  H17  single    0.970  0.020  1.090
 94L  C29  H18  single    0.970  0.020  1.090
 94L  C30  H19  single    0.970  0.020  1.090
 94L  C30  H20  single    0.970  0.020  1.090
 94L  C30  H21  single    0.970  0.020  1.090
 94L  C31  H22  single    0.970  0.020  1.090
 94L  C31  H23  single    0.970  0.020  1.090
 94L  C31  H24  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
 94L  C16  C10  C12  118.54  3.000
 94L  C12  C10  C9   121.70  3.000
 94L  C16  C10  C9   119.45  3.000
 94L  H1   C13  C14  121.28  3.000
 94L  H1   C13  C12  118.66  3.000
 94L  C14  C13  C12  120.06  3.000
 94L  C16  C15  C14  120.53  3.000
 94L  C14  C15  C17  119.94  3.000
 94L  C16  C15  C17  119.52  3.000
 94L  O19  C17  N18  120.86  3.000
 94L  N18  C17  C15  114.82  3.000
 94L  O19  C17  C15  124.32  3.000
 94L  N18  C20  C28  118.47  3.000
 94L  C28  C20  C24  122.77  3.000
 94L  N18  C20  C24  118.75  3.000
 94L  N23  C21  O22  123.08  3.000
 94L  O22  C21  N18  120.24  3.000
 94L  N23  C21  N18  116.67  3.000
 94L  C29  C24  C25  120.75  3.000
 94L  C25  C24  C20  117.74  3.000
 94L  C29  C24  C20  121.51  3.000
 94L  H2   C26  C27  119.95  3.000
 94L  H2   C26  C25  119.85  3.000
 94L  C27  C26  C25  120.21  3.000
 94L  C30  C28  C27  120.78  3.000
 94L  C30  C28  C20  121.42  3.000
 94L  C27  C28  C20  117.79  3.000
 94L  H4   C1   H3   106.42  3.000
 94L  H4   C1   C6   106.96  3.000
 94L  H3   C1   C6   109.16  3.000
 94L  H4   C1   C2   110.28  3.000
 94L  H3   C1   C2   111.50  3.000
 94L  C6   C1   C2   112.25  3.000
 94L  H6   C2   H5   106.90  3.000
 94L  H6   C2   C3   109.80  3.000
 94L  H5   C2   C3   110.22  3.000
 94L  H6   C2   C1   109.56  3.000
 94L  H5   C2   C1   109.63  3.000
 94L  C3   C2   C1   110.67  3.000
 94L  H8   C3   H7   107.23  3.000
 94L  H8   C3   C4   109.08  3.000
 94L  H7   C3   C4   107.22  3.000
 94L  H8   C3   C2   111.49  3.000
 94L  H7   C3   C2   109.71  3.000
 94L  C4   C3   C2   111.91  3.000
 94L  O8   C4   C5   121.95  3.000
 94L  C5   C4   C3   116.76  3.000
 94L  O8   C4   C3   121.29  3.000
 94L  C9   C5   C6   117.66  3.000
 94L  C6   C5   C4   119.69  3.000
 94L  C9   C5   C4   122.52  3.000
 94L  O7   C6   C5   122.24  3.000
 94L  O7   C6   C1   114.78  3.000
 94L  C5   C6   C1   122.97  3.000
 94L  H11  O7   C6   107.19  3.000
 94L  O11  C9   C5   120.76  3.000
 94L  C5   C9   C10  121.93  3.000
 94L  O11  C9   C10  117.18  3.000
 94L  H12  C12  C13  118.23  3.000
 94L  H12  C12  C10  120.29  3.000
 94L  C13  C12  C10  121.44  3.000
 94L  N23  C14  C15  120.12  3.000
 94L  N23  C14  C13  121.22  3.000
 94L  C15  C14  C13  118.66  3.000
 94L  H13  C16  C15  118.70  3.000
 94L  H13  C16  C10  120.58  3.000
 94L  C15  C16  C10  120.72  3.000
 94L  C21  N18  C20  116.51  3.000
 94L  C21  N18  C17  125.91  3.000
 94L  C20  N18  C17  117.57  3.000
 94L  C31  N23  C14  119.31  3.000
 94L  C31  N23  C21  118.22  3.000
 94L  C14  N23  C21  122.46  3.000
 94L  H14  C25  C26  119.97  3.000
 94L  H14  C25  C24  119.26  3.000
 94L  C26  C25  C24  120.77  3.000
 94L  H15  C27  C28  119.33  3.000
 94L  H15  C27  C26  119.95  3.000
 94L  C28  C27  C26  120.71  3.000
 94L  H18  C29  H17  107.41  3.000
 94L  H18  C29  H16  107.34  3.000
 94L  H17  C29  H16  107.36  3.000
 94L  H18  C29  C24  112.09  3.000
 94L  H17  C29  C24  110.58  3.000
 94L  H16  C29  C24  111.83  3.000
 94L  H21  C30  H20  107.39  3.000
 94L  H21  C30  H19  107.45  3.000
 94L  H20  C30  H19  107.45  3.000
 94L  H21  C30  C28  111.59  3.000
 94L  H20  C30  C28  110.55  3.000
 94L  H19  C30  C28  112.19  3.000
 94L  H24  C31  H23  109.35  3.000
 94L  H24  C31  H22  108.56  3.000
 94L  H23  C31  H22  108.76  3.000
 94L  H24  C31  N23  110.05  3.000
 94L  H23  C31  N23  110.70  3.000
 94L  H22  C31  N23  109.39  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
 94L  CONST_01  C14  C15  C16  C10    0.00   0.0  0
 94L  CONST_02  C14  C13  C12  C10    0.00   0.0  0
 94L  CONST_03  C16  C10  C12  C13    0.00   0.0  0
 94L  CONST_04  C16  C15  C14  C13    0.00   0.0  0
 94L  CONST_05  C12  C10  C16  C15    0.00   0.0  0
 94L  CONST_06  C12  C13  C14  C15    0.00   0.0  0
 94L  CONST_07  C26  C25  C24  C20    0.00   0.0  0
 94L  CONST_08  C26  C27  C28  C20    0.00   0.0  0
 94L  CONST_09  C27  C26  C25  C24    0.00   0.0  0
 94L  CONST_10  C27  C28  C20  C24    0.00   0.0  0
 94L  CONST_11  C25  C24  C20  C28    0.00   0.0  0
 94L  CONST_12  C25  C26  C27  C28    0.00   0.0  0
 94L  CONST_13  C25  C24  C20  N18  180.00   0.0  0
 94L  CONST_14  C27  C28  C20  N18  180.00   0.0  0
 94L  CONST_15  C20  N18  C17  C15  180.00   0.0  0
 94L  CONST_16  C21  N18  C17  C15    0.00   0.0  0
 94L  CONST_17  N23  C21  N18  C17    0.00   0.0  0
 94L  CONST_18  N23  C21  N18  C20  180.00   0.0  0
 94L  CONST_19  N18  C21  N23  C14    0.00   0.0  0
 94L  CONST_20  C9   C10  C12  C13  180.00   0.0  0
 94L  CONST_21  C9   C10  C16  C15  180.00   0.0  0
 94L  CONST_22  C30  C28  C20  C24  180.00   0.0  0
 94L  CONST_23  C29  C24  C25  C26  180.00   0.0  0
 94L  CONST_24  C30  C28  C27  C26  180.00   0.0  0
 94L  CONST_25  C29  C24  C20  C28  180.00   0.0  0
 94L  CONST_26  C29  C24  C20  N18    0.00   0.0  0
 94L  CONST_27  C30  C28  C20  N18    0.00   0.0  0
 94L  CONST_28  O22  C21  N18  C17  180.00   0.0  0
 94L  CONST_29  O19  C17  N18  C20    0.00   0.0  0
 94L  CONST_30  O22  C21  N18  C20    0.00   0.0  0
 94L  CONST_31  O19  C17  N18  C21  180.00   0.0  0
 94L  CONST_32  O22  C21  N23  C14  180.00   0.0  0
 94L  CONST_33  C31  N23  C21  N18  180.00   0.0  0
 94L  CONST_34  H1   C13  C12  C10  180.00   0.0  0
 94L  CONST_35  H13  C16  C15  C17    0.00   0.0  0
 94L  CONST_36  H14  C25  C24  C20  180.00   0.0  0
 94L  CONST_37  H15  C27  C28  C20  180.00   0.0  0
 94L  CONST_38  H2   C26  C25  C24  180.00   0.0  0
 94L  CONST_39  H12  C12  C13  C14  180.00   0.0  0
 94L  CONST_40  C31  N23  C21  O22    0.00   0.0  0
 94L  Var_01    C24  C20  N18  C17  -90.14  30.0  2
 94L  Var_02    C4   C3   C2   C1   -56.22  30.0  1
 94L  Var_03    C4   C5   C6   C1    10.11  30.0  1
 94L  Var_04    C5   C4   C3   C2    40.15  30.0  1
 94L  Var_05    C5   C6   C1   C2   -26.63  30.0  1
 94L  Var_06    C6   C5   C4   C3   -16.77  30.0  1
 94L  Var_07    C6   C1   C2   C3    48.68  30.0  1
 94L  Var_08    C16  C10  C9   C5   144.61  30.0  2
 94L  Var_09    H16  C29  C24  C20   64.69  30.0  2
 94L  Var_10    H19  C30  C28  C20   56.71  30.0  2
 94L  Var_11    H22  C31  N23  C21   -5.51  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
 94L  plan-1  C3   0.020
 94L  plan-1  C4   0.020
 94L  plan-1  C5   0.020
 94L  plan-1  O8   0.020
 94L  plan-2  C20  0.020
 94L  plan-2  C24  0.020
 94L  plan-2  C26  0.020
 94L  plan-2  C28  0.020
 94L  plan-2  N18  0.020
 94L  plan-2  C25  0.020
 94L  plan-2  C27  0.020
 94L  plan-2  C29  0.020
 94L  plan-2  C30  0.020
 94L  plan-2  H2   0.020
 94L  plan-2  H14  0.020
 94L  plan-2  H15  0.020
 94L  plan-3  C10  0.020
 94L  plan-3  C13  0.020
 94L  plan-3  C15  0.020
 94L  plan-3  C17  0.020
 94L  plan-3  C20  0.020
 94L  plan-3  C21  0.020
 94L  plan-3  C9   0.020
 94L  plan-3  C12  0.020
 94L  plan-3  C14  0.020
 94L  plan-3  C16  0.020
 94L  plan-3  N18  0.020
 94L  plan-3  O19  0.020
 94L  plan-3  O22  0.020
 94L  plan-3  N23  0.020
 94L  plan-3  C31  0.020
 94L  plan-3  H1   0.020
 94L  plan-3  H12  0.020
 94L  plan-3  H13  0.020
 94L  plan-4  C10  0.020
 94L  plan-4  C5   0.020
 94L  plan-4  C9   0.020
 94L  plan-4  O11  0.020

