# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 22:27:35 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(CCc1ccccc1)N(CC2=Nc3ccccc3C(=O)N2)Cc4sccc4
#
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
 1XO  1XO  N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide  ligand  50  29  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1XO
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
 1XO  S1   S  S2    0   0.208  -0.1063   1.7679  -1.1973
 1XO  C2   C  CR5   0  -0.133   0.3081   0.4294  -2.1936
 1XO  C3   C  CR15  0  -0.236   1.5120   0.6337  -2.8003
 1XO  C5   C  CR15  0  -0.180   2.1072   1.8770  -2.4524
 1XO  C7   C  CR15  0  -0.446   1.3396   2.5958  -1.5889
 1XO  C9   C  CH2   0  -0.420  -0.5242  -0.8140  -2.2252
 1XO  N12  N  NT    0  -0.444  -0.2978  -1.6728  -1.0715
 1XO  C13  C  CH2   0  -0.422   1.0160  -2.2486  -0.9798
 1XO  C16  C  CR6   0   0.489   2.0132  -1.3290  -0.3180
 1XO  N17  N  N     0  -0.432   1.6345  -0.4525   0.5320
 1XO  C18  C  CR66  0   0.275   2.5950   0.3622   1.0789
 1XO  C19  C  CR66  0  -0.101   3.9567   0.2433   0.7595
 1XO  C20  C  CR16  0  -0.280   4.8978   1.1014   1.3363
 1XO  C22  C  CR16  0  -0.263   4.4907   2.0688   2.2279
 1XO  C24  C  CR16  0  -0.241   3.1338   2.1890   2.5531
 1XO  C26  C  CR16  0  -0.310   2.1979   1.3512   1.9893
 1XO  C28  C  CR6   0   0.536   4.3696  -0.7813  -0.1903
 1XO  N29  N  NR16  0  -0.706   3.3150  -1.5212  -0.6760
 1XO  O31  O  O     0  -0.456   5.5133  -0.9957  -0.5524
 1XO  C32  C  C     0   0.608  -1.1467  -1.7975  -0.0176
 1XO  O33  O  O     0  -0.489  -0.8675  -2.4955   0.9429
 1XO  C34  C  CH2   0  -0.602  -2.4719  -1.0652  -0.1001
 1XO  C37  C  CH2   0  -0.499  -3.3159  -1.2238   1.1616
 1XO  C40  C  CR6   0   0.126  -4.6137  -0.4753   1.0263
 1XO  C41  C  CR16  0  -0.311  -5.7582  -1.1085   0.5474
 1XO  C43  C  CR16  0  -0.239  -6.9466  -0.4075   0.3871
 1XO  C45  C  CR16  0  -0.273  -7.0069   0.9435   0.7027
 1XO  C47  C  CR16  0  -0.239  -5.8717   1.5866   1.1799
 1XO  C49  C  CR16  0  -0.308  -4.6868   0.8807   1.3392
 1XO  H1   H  HCR5  0   0.266   1.9675  -0.0874  -3.4664
 1XO  H2   H  HCR5  0   0.264   3.0619   2.2168  -2.8271
 1XO  H3   H  HCR5  0   0.291   1.5436   3.5680  -1.1679
 1XO  H4   H  HCH2  0   0.298  -1.5833  -0.5842  -2.3130
 1XO  H5   H  HCH2  0   0.291  -0.2635  -1.3776  -3.1236
 1XO  H6   H  HCH2  0   0.311   0.9818  -3.1864  -0.4226
 1XO  H7   H  HCH2  0   0.285   1.3622  -2.4981  -1.9855
 1XO  H8   H  HCR6  0   0.265   5.9433   0.9999   1.0764
 1XO  H9   H  HCR6  0   0.263   5.2146   2.7356   2.6764
 1XO  H10  H  HCR6  0   0.266   2.8179   2.9513   3.2536
 1XO  H11  H  HCR6  0   0.261   1.1466   1.4434   2.2283
 1XO  H12  H  HNR6  0   0.425   3.5344  -2.2348  -1.3598
 1XO  H13  H  HCH2  0   0.263  -2.2988  -0.0013  -0.2884
 1XO  H14  H  HCH2  0   0.285  -3.0344  -1.4317  -0.9645
 1XO  H15  H  HCH2  0   0.252  -3.5127  -2.2809   1.3450
 1XO  H16  H  HCH2  0   0.250  -2.7618  -0.8491   2.0240
 1XO  H17  H  HCR6  0   0.247  -5.7207  -2.1634   0.3003
 1XO  H18  H  HCR6  0   0.253  -7.8274  -0.9178   0.0189
 1XO  H19  H  HCR6  0   0.253  -7.9325   1.4912   0.5803
 1XO  H20  H  HCR6  0   0.253  -5.9103   2.6388   1.4314
 1XO  H21  H  HCR6  0   0.246  -3.8063   1.3892   1.7161

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
 1XO  C7   C5   aromatic  1.361  0.020  1.361
 1XO  C7   S1   aromatic  1.712  0.020  1.712
 1XO  C5   C3   aromatic  1.422  0.020  1.422
 1XO  S1   C2   aromatic  1.719  0.020  1.719
 1XO  C3   C2   aromatic  1.363  0.020  1.363
 1XO  C2   C9   single    1.497  0.020  1.497
 1XO  C9   N12  single    1.456  0.020  1.456
 1XO  C26  C24  aromatic  1.377  0.020  1.377
 1XO  C26  C18  aromatic  1.402  0.020  1.402
 1XO  C24  C22  aromatic  1.400  0.020  1.400
 1XO  N17  C18  single    1.373  0.020  1.373
 1XO  N17  C16  double    1.278  0.020  1.278
 1XO  C18  C19  aromatic  1.404  0.020  1.404
 1XO  C13  C16  single    1.509  0.020  1.509
 1XO  C13  N12  single    1.437  0.020  1.437
 1XO  C22  C20  aromatic  1.377  0.020  1.377
 1XO  C16  N29  single    1.364  0.020  1.364
 1XO  C19  C20  aromatic  1.398  0.020  1.398
 1XO  C19  C28  single    1.457  0.020  1.457
 1XO  N12  C32  single    1.359  0.020  1.359
 1XO  N29  C28  single    1.377  0.020  1.377
 1XO  C28  O31  double    1.219  0.020  1.219
 1XO  C32  C34  single    1.516  0.020  1.516
 1XO  C32  O33  double    1.220  0.020  1.220
 1XO  C34  C37  single    1.526  0.020  1.526
 1XO  C37  C40  single    1.504  0.020  1.504
 1XO  C49  C40  aromatic  1.394  0.020  1.394
 1XO  C49  C47  aromatic  1.388  0.020  1.388
 1XO  C40  C41  aromatic  1.393  0.020  1.393
 1XO  C47  C45  aromatic  1.389  0.020  1.389
 1XO  C41  C43  aromatic  1.389  0.020  1.389
 1XO  C45  C43  aromatic  1.389  0.020  1.389
 1XO  C3   H1   single    0.930  0.020  1.080
 1XO  C5   H2   single    0.930  0.020  1.080
 1XO  C7   H3   single    0.930  0.020  1.080
 1XO  C9   H4   single    0.970  0.020  1.090
 1XO  C9   H5   single    0.970  0.020  1.090
 1XO  C13  H6   single    0.970  0.020  1.090
 1XO  C13  H7   single    0.970  0.020  1.090
 1XO  C20  H8   single    0.930  0.020  1.080
 1XO  C22  H9   single    0.930  0.020  1.080
 1XO  C24  H10  single    0.930  0.020  1.080
 1XO  C26  H11  single    0.930  0.020  1.080
 1XO  N29  H12  single    0.860  0.020  1.020
 1XO  C34  H13  single    0.970  0.020  1.090
 1XO  C34  H14  single    0.970  0.020  1.090
 1XO  C37  H15  single    0.970  0.020  1.090
 1XO  C37  H16  single    0.970  0.020  1.090
 1XO  C41  H17  single    0.930  0.020  1.080
 1XO  C43  H18  single    0.930  0.020  1.080
 1XO  C45  H19  single    0.930  0.020  1.080
 1XO  C47  H20  single    0.930  0.020  1.080
 1XO  C49  H21  single    0.930  0.020  1.080

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
 1XO  C7   S1   C2    92.31  3.000
 1XO  C9   C2   C3   127.31  3.000
 1XO  C9   C2   S1   121.67  3.000
 1XO  C3   C2   S1   110.74  3.000
 1XO  H1   C3   C5   123.86  3.000
 1XO  H1   C3   C2   123.07  3.000
 1XO  C5   C3   C2   113.07  3.000
 1XO  H2   C5   C7   123.53  3.000
 1XO  H2   C5   C3   124.07  3.000
 1XO  C7   C5   C3   112.40  3.000
 1XO  H3   C7   C5   128.10  3.000
 1XO  H3   C7   S1   120.42  3.000
 1XO  C5   C7   S1   111.49  3.000
 1XO  H5   C9   H4   105.98  3.000
 1XO  H5   C9   N12  108.08  3.000
 1XO  H4   C9   N12  109.89  3.000
 1XO  H5   C9   C2   108.26  3.000
 1XO  H4   C9   C2   111.58  3.000
 1XO  N12  C9   C2   112.76  3.000
 1XO  C32  N12  C13  118.99  3.000
 1XO  C32  N12  C9   124.86  3.000
 1XO  C13  N12  C9   115.40  3.000
 1XO  H7   C13  H6   106.48  3.000
 1XO  H7   C13  C16  109.48  3.000
 1XO  H6   C13  C16  108.69  3.000
 1XO  H7   C13  N12  108.81  3.000
 1XO  H6   C13  N12  110.38  3.000
 1XO  C16  C13  N12  112.82  3.000
 1XO  N29  C16  N17  123.64  3.000
 1XO  N29  C16  C13  115.45  3.000
 1XO  N17  C16  C13  120.90  3.000
 1XO  C18  N17  C16  117.67  3.000
 1XO  C26  C18  C19  118.84  3.000
 1XO  C19  C18  N17  122.53  3.000
 1XO  C26  C18  N17  118.63  3.000
 1XO  C28  C19  C20  120.65  3.000
 1XO  C28  C19  C18  118.87  3.000
 1XO  C20  C19  C18  120.47  3.000
 1XO  H8   C20  C22  120.47  3.000
 1XO  H8   C20  C19  119.59  3.000
 1XO  C22  C20  C19  119.95  3.000
 1XO  H9   C22  C24  119.95  3.000
 1XO  H9   C22  C20  120.24  3.000
 1XO  C24  C22  C20  119.81  3.000
 1XO  H10  C24  C26  119.68  3.000
 1XO  H10  C24  C22  119.58  3.000
 1XO  C26  C24  C22  120.75  3.000
 1XO  H11  C26  C24  121.21  3.000
 1XO  H11  C26  C18  118.61  3.000
 1XO  C24  C26  C18  120.18  3.000
 1XO  O31  C28  N29  121.30  3.000
 1XO  O31  C28  C19  125.69  3.000
 1XO  N29  C28  C19  113.01  3.000
 1XO  H12  N29  C28  116.81  3.000
 1XO  H12  N29  C16  118.92  3.000
 1XO  C28  N29  C16  124.26  3.000
 1XO  C34  C32  O33  121.29  3.000
 1XO  O33  C32  N12  121.34  3.000
 1XO  C34  C32  N12  117.35  3.000
 1XO  H14  C34  H13  105.72  3.000
 1XO  H14  C34  C37  109.51  3.000
 1XO  H13  C34  C37  109.31  3.000
 1XO  H14  C34  C32  109.30  3.000
 1XO  H13  C34  C32  109.91  3.000
 1XO  C37  C34  C32  112.84  3.000
 1XO  H16  C37  H15  106.94  3.000
 1XO  H16  C37  C40  109.77  3.000
 1XO  H15  C37  C40  109.98  3.000
 1XO  H16  C37  C34  109.68  3.000
 1XO  H15  C37  C34  109.84  3.000
 1XO  C40  C37  C34  110.55  3.000
 1XO  C49  C40  C41  118.45  3.000
 1XO  C41  C40  C37  120.91  3.000
 1XO  C49  C40  C37  120.61  3.000
 1XO  H17  C41  C43  119.63  3.000
 1XO  H17  C41  C40  119.49  3.000
 1XO  C43  C41  C40  120.88  3.000
 1XO  H18  C43  C45  120.04  3.000
 1XO  H18  C43  C41  119.83  3.000
 1XO  C45  C43  C41  120.13  3.000
 1XO  H19  C45  C47  120.22  3.000
 1XO  H19  C45  C43  120.24  3.000
 1XO  C47  C45  C43  119.53  3.000
 1XO  H20  C47  C49  119.87  3.000
 1XO  H20  C47  C45  120.04  3.000
 1XO  C49  C47  C45  120.10  3.000
 1XO  H21  C49  C47  119.63  3.000
 1XO  H21  C49  C40  119.45  3.000
 1XO  C47  C49  C40  120.91  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
 1XO  CONST_01  C3   C5   C7   S1      0.00   0.0  0
 1XO  CONST_02  C5   C3   C2   S1      0.00   0.0  0
 1XO  CONST_03  C5   C7   S1   C2      0.00   0.0  0
 1XO  CONST_04  C7   C5   C3   C2      0.00   0.0  0
 1XO  CONST_05  C7   S1   C2   C3      0.00   0.0  0
 1XO  CONST_06  C22  C24  C26  C18     0.00   0.0  0
 1XO  CONST_07  C22  C20  C19  C18     0.00   0.0  0
 1XO  CONST_08  C24  C26  C18  C19     0.00   0.0  0
 1XO  CONST_09  C24  C22  C20  C19     0.00   0.0  0
 1XO  CONST_10  C26  C24  C22  C20     0.00   0.0  0
 1XO  CONST_11  C26  C18  C19  C20     0.00   0.0  0
 1XO  CONST_12  C45  C47  C49  C40     0.00   0.0  0
 1XO  CONST_13  C45  C43  C41  C40     0.00   0.0  0
 1XO  CONST_14  C47  C49  C40  C41     0.00   0.0  0
 1XO  CONST_15  C47  C45  C43  C41     0.00   0.0  0
 1XO  CONST_16  C49  C40  C41  C43     0.00   0.0  0
 1XO  CONST_17  C49  C47  C45  C43     0.00   0.0  0
 1XO  CONST_18  C19  C28  N29  C16     0.00   0.0  0
 1XO  CONST_19  C28  N29  C16  N17     0.00   0.0  0
 1XO  CONST_20  N29  C16  N17  C18     0.00   0.0  0
 1XO  CONST_21  C9   C2   C3   C5    180.00   0.0  0
 1XO  CONST_22  C9   C2   S1   C7    180.00   0.0  0
 1XO  CONST_23  C47  C49  C40  C37   180.00   0.0  0
 1XO  CONST_24  C43  C41  C40  C37   180.00   0.0  0
 1XO  CONST_25  C18  N17  C16  C13   180.00   0.0  0
 1XO  CONST_26  C28  N29  C16  C13   180.00   0.0  0
 1XO  CONST_27  O31  C28  N29  C16   180.00   0.0  0
 1XO  CONST_28  H2   C5   C7   S1    180.00   0.0  0
 1XO  CONST_29  H1   C3   C2   S1    180.00   0.0  0
 1XO  CONST_30  H3   C7   S1   C2    180.00   0.0  0
 1XO  CONST_31  H11  C26  C18  N17     0.00   0.0  0
 1XO  CONST_32  H10  C24  C26  C18   180.00   0.0  0
 1XO  CONST_33  H8   C20  C19  C18   180.00   0.0  0
 1XO  CONST_34  H9   C22  C20  C19   180.00   0.0  0
 1XO  CONST_35  H20  C47  C49  C40   180.00   0.0  0
 1XO  CONST_36  H18  C43  C41  C40   180.00   0.0  0
 1XO  CONST_37  H21  C49  C40  C41   180.00   0.0  0
 1XO  CONST_38  H19  C45  C43  C41   180.00   0.0  0
 1XO  CONST_39  H17  C41  C43  C45   180.00   0.0  0
 1XO  CONST_40  H12  N29  C16  N17   180.00   0.0  0
 1XO  CONST_41  C34  C32  N12  C9      0.00   0.0  0
 1XO  CONST_42  O33  C32  N12  C9    180.00   0.0  0
 1XO  CONST_43  C34  C32  N12  C13   180.00   0.0  0
 1XO  CONST_44  O33  C32  N12  C13     0.00   0.0  0
 1XO  Var_01    N12  C9   C2   S1    -77.82  30.0  2
 1XO  Var_02    N17  C16  C13  N12    27.40  30.0  3
 1XO  Var_03    C49  C40  C37  C34   -85.36  30.0  2
 1XO  Var_04    C13  N12  C9   C2    -65.70  30.0  3
 1XO  Var_05    C16  C13  N12  C9     84.80  30.0  2
 1XO  Var_06    C40  C37  C34  C32   179.82  30.0  3
 1XO  Var_07    C37  C34  C32  N12  -177.38  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
 1XO  plan-1  S1   0.020
 1XO  plan-1  C2   0.020
 1XO  plan-1  C3   0.020
 1XO  plan-1  C5   0.020
 1XO  plan-1  C7   0.020
 1XO  plan-1  C9   0.020
 1XO  plan-1  H1   0.020
 1XO  plan-1  H2   0.020
 1XO  plan-1  H3   0.020
 1XO  plan-2  C37  0.020
 1XO  plan-2  C40  0.020
 1XO  plan-2  C41  0.020
 1XO  plan-2  C43  0.020
 1XO  plan-2  C45  0.020
 1XO  plan-2  C47  0.020
 1XO  plan-2  C49  0.020
 1XO  plan-2  H17  0.020
 1XO  plan-2  H18  0.020
 1XO  plan-2  H19  0.020
 1XO  plan-2  H20  0.020
 1XO  plan-2  H21  0.020
 1XO  plan-3  C13  0.020
 1XO  plan-3  C16  0.020
 1XO  plan-3  N17  0.020
 1XO  plan-3  C18  0.020
 1XO  plan-3  C19  0.020
 1XO  plan-3  C20  0.020
 1XO  plan-3  C22  0.020
 1XO  plan-3  C24  0.020
 1XO  plan-3  C26  0.020
 1XO  plan-3  C28  0.020
 1XO  plan-3  N29  0.020
 1XO  plan-3  O31  0.020
 1XO  plan-3  H8   0.020
 1XO  plan-3  H9   0.020
 1XO  plan-3  H10  0.020
 1XO  plan-3  H11  0.020
 1XO  plan-3  H12  0.020
 1XO  plan-4  C9   0.020
 1XO  plan-4  N12  0.020
 1XO  plan-4  C13  0.020
 1XO  plan-4  C32  0.020
 1XO  plan-4  O33  0.020
 1XO  plan-4  C34  0.020

