# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 05:41:08 2022
#   Inital geometry file: a 134 line input string
#   Ligand name: (5R)-9-[(1R)-1-anilinoethyl]-7-methyl-2-(morpholin-4-yl)-4H-pyrido[1,2-a]pyrimidin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](Nc1ccccc1)C2=CC(=CN3C(=O)C=C(N=C23)N4CCOCC4)C
#
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
 93I  93I  "7-methyl-2-morpholin-4-yl-9-[(1~{R})-1-phenylazanylethyl]-3~{H}-pyrido[1,2-a]pyrimidin-4-one"
  ligand  51  27  .  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
;

data_comp_93I
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
 93I  C11  C  CR16  0  -0.269  -12.7985   4.4331   6.6333
 93I  C12  C  CR16  0  -0.252  -13.3670   4.7634   7.8573
 93I  C02  C  CR6   0   0.583  -17.6425  11.7021   4.1247
 93I  C04  C  CR66  0   0.569  -16.4506  10.3050   5.7422
 93I  C05  C  CR6   0  -0.057  -16.3591   9.7947   7.0803
 93I  C06  C  CH1   0  -0.127  -15.2451   8.8199   7.3911
 93I  C08  C  CR6   0   0.281  -14.6949   6.4915   6.8117
 93I  C09  C  CR16  0  -0.331  -14.1180   6.1532   5.5865
 93I  C10  C  CR16  0  -0.250  -13.1878   5.1271   5.4958
 93I  C13  C  CR16  0  -0.286  -14.3156   5.7719   7.9462
 93I  C14  C  CH3   0  -0.690  -14.8842   8.7879   8.8672
 93I  C15  C  CR16  0  -0.183  -17.2914  10.1719   7.9945
 93I  C16  C  CR6   0  -0.024  -18.3460  11.0643   7.6710
 93I  C17  C  CH3   0  -0.722  -19.3492  11.4700   8.7049
 93I  C18  C  CR16  0  -0.018  -18.4054  11.5264   6.4013
 93I  C20  C  CR6   0   0.593  -15.6310  10.4358   3.6034
 93I  C22  C  CH2   0  -0.320  -14.6707  10.4934   1.3637
 93I  C23  C  CH2   0  -0.197  -13.6069   9.7477   0.5807
 93I  C25  C  CH2   0  -0.148  -12.2599   9.8143   2.5362
 93I  C26  C  CH2   0  -0.378  -13.5242   9.2531   3.1587
 93I  C27  C  CR16  0  -0.609  -16.6494  11.3075   3.2192
 93I  N03  N  N     0  -0.627  -17.4854  11.1580   5.4560
 93I  N07  N  NH1   0  -0.667  -15.6800   7.5003   6.8908
 93I  N19  N  N     0  -0.542  -15.5625   9.9390   4.8504
 93I  N21  N  NT    0  -0.502  -14.6688  10.0445   2.7449
 93I  O24  O  O2    0  -0.488  -12.3172   9.9050   1.1234
 93I  H1   H  HCR6  0   0.250  -12.0677   3.6379   6.5664
 93I  H2   H  HCR6  0   0.251  -13.0854   4.2183   8.7494
 93I  H3   H  HCH1  0   0.238  -14.3563   9.1581   6.8439
 93I  H4   H  HCR6  0   0.258  -14.4066   6.6972   4.6942
 93I  H5   H  HCR6  0   0.252  -12.7605   4.8776   4.5328
 93I  H6   H  HCR6  0   0.255  -14.7847   5.9872   8.8973
 93I  H7   H  HCH3  0   0.245  -14.6825   9.7974   9.2258
 93I  H8   H  HCH3  0   0.229  -15.6759   8.3533   9.4781
 93I  H9   H  HCH3  0   0.253  -13.9802   8.2035   9.0289
 93I  H10  H  HCR6  0   0.272  -17.2365   9.7919   9.0074
 93I  H11  H  HCH3  0   0.252  -19.8890  10.6026   9.0873
 93I  H12  H  HCH3  0   0.251  -18.8609  11.9468   9.5558
 93I  H13  H  HCH3  0   0.252  -20.0788  12.1689   8.2998
 93I  H14  H  HCR6  0   0.309  -19.1708  12.2044   6.0575
 93I  H15  H  HCH2  0   0.246  -14.4960  11.5739   1.3044
 93I  H16  H  HCH2  0   0.257  -15.6395  10.2953   0.8966
 93I  H17  H  HCH2  0   0.255  -13.5821  10.1410  -0.4364
 93I  H18  H  HCH2  0   0.215  -13.8825   8.6878   0.5082
 93I  H19  H  HCH2  0   0.231  -11.4176   9.1745   2.8127
 93I  H20  H  HCH2  0   0.212  -12.0698  10.8079   2.9585
 93I  H21  H  HCH2  0   0.251  -13.6584   8.2004   2.8875
 93I  H22  H  HCH2  0   0.285  -13.4236   9.2918   4.2406
 93I  H23  H  HCR6  0   0.274  -16.7131  11.7175   2.2228
 93I  H25  H  HNH1  0   0.367  -16.0618   7.6368   5.9624
 93I  O01  O  O     0  -0.502  -18.5942  12.4421   3.9124

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
 93I  C23  O24  single    1.408  0.020  1.408
 93I  C23  C22  single    1.517  0.020  1.517
 93I  O24  C25  single    1.417  0.020  1.417
 93I  C22  N21  single    1.452  0.020  1.452
 93I  C25  C26  single    1.517  0.020  1.517
 93I  C26  N21  single    1.452  0.020  1.452
 93I  N21  C20  single    1.348  0.020  1.348
 93I  C27  C20  double    1.394  0.020  1.394
 93I  C27  C02  single    1.401  0.020  1.401
 93I  C20  N19  single    1.344  0.020  1.344
 93I  O01  C02  double    1.224  0.020  1.224
 93I  C02  N03  single    1.447  0.020  1.447
 93I  N19  C04  double    1.311  0.020  1.311
 93I  N03  C04  single    1.371  0.020  1.371
 93I  N03  C18  single    1.370  0.020  1.370
 93I  C04  C05  single    1.435  0.020  1.435
 93I  C18  C16  double    1.352  0.020  1.352
 93I  N07  C08  single    1.412  0.020  1.412
 93I  N07  C06  single    1.477  0.020  1.477
 93I  C13  C08  aromatic  1.396  0.020  1.396
 93I  C13  C12  aromatic  1.387  0.020  1.387
 93I  C05  C06  single    1.513  0.020  1.513
 93I  C05  C15  double    1.359  0.020  1.359
 93I  C08  C09  aromatic  1.396  0.020  1.396
 93I  C12  C11  aromatic  1.389  0.020  1.389
 93I  C06  C14  single    1.520  0.020  1.520
 93I  C09  C10  aromatic  1.388  0.020  1.388
 93I  C16  C15  single    1.419  0.020  1.419
 93I  C16  C17  single    1.497  0.020  1.497
 93I  C11  C10  aromatic  1.388  0.020  1.388
 93I  C11  H1   single    0.930  0.020  1.080
 93I  C12  H2   single    0.930  0.020  1.080
 93I  C06  H3   single    0.970  0.020  1.090
 93I  C09  H4   single    0.930  0.020  1.080
 93I  C10  H5   single    0.930  0.020  1.080
 93I  C13  H6   single    0.930  0.020  1.080
 93I  C14  H7   single    0.970  0.020  1.090
 93I  C14  H8   single    0.970  0.020  1.090
 93I  C14  H9   single    0.970  0.020  1.090
 93I  C15  H10  single    0.930  0.020  1.080
 93I  C17  H11  single    0.970  0.020  1.090
 93I  C17  H12  single    0.970  0.020  1.090
 93I  C17  H13  single    0.970  0.020  1.090
 93I  C18  H14  single    0.930  0.020  1.080
 93I  C22  H15  single    0.970  0.020  1.090
 93I  C22  H16  single    0.970  0.020  1.090
 93I  C23  H17  single    0.970  0.020  1.090
 93I  C23  H18  single    0.970  0.020  1.090
 93I  C25  H19  single    0.970  0.020  1.090
 93I  C25  H20  single    0.970  0.020  1.090
 93I  C26  H21  single    0.970  0.020  1.090
 93I  C26  H22  single    0.970  0.020  1.090
 93I  C27  H23  single    0.930  0.020  1.080
 93I  N07  H25  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
 93I  H1   C11  C10  120.41  3.000
 93I  H1   C11  C12  120.36  3.000
 93I  C10  C11  C12  119.23  3.000
 93I  H2   C12  C13  119.41  3.000
 93I  H2   C12  C11  119.99  3.000
 93I  C13  C12  C11  120.60  3.000
 93I  O01  C02  N03  118.13  3.000
 93I  N03  C02  C27  114.32  3.000
 93I  O01  C02  C27  127.55  3.000
 93I  N19  C04  N03  122.89  3.000
 93I  N03  C04  C05  117.64  3.000
 93I  N19  C04  C05  119.47  3.000
 93I  C15  C05  C06  123.08  3.000
 93I  C15  C05  C04  119.00  3.000
 93I  C06  C05  C04  117.89  3.000
 93I  H3   C06  N07  110.18  3.000
 93I  H3   C06  C14  107.37  3.000
 93I  N07  C06  C14  112.34  3.000
 93I  H3   C06  C05  107.18  3.000
 93I  C14  C06  C05  112.83  3.000
 93I  N07  C06  C05  106.82  3.000
 93I  N07  C08  C13  120.81  3.000
 93I  C13  C08  C09  118.43  3.000
 93I  N07  C08  C09  120.71  3.000
 93I  H4   C09  C10  119.70  3.000
 93I  H4   C09  C08  119.39  3.000
 93I  C10  C09  C08  120.90  3.000
 93I  H5   C10  C09  119.55  3.000
 93I  H5   C10  C11  120.19  3.000
 93I  C09  C10  C11  120.26  3.000
 93I  H6   C13  C08  119.60  3.000
 93I  H6   C13  C12  119.83  3.000
 93I  C08  C13  C12  120.56  3.000
 93I  H9   C14  H8   107.81  3.000
 93I  H9   C14  H7   107.14  3.000
 93I  H8   C14  H7   108.61  3.000
 93I  H9   C14  C06  110.65  3.000
 93I  H8   C14  C06  112.34  3.000
 93I  H7   C14  C06  110.11  3.000
 93I  H10  C15  C16  118.14  3.000
 93I  H10  C15  C05  119.79  3.000
 93I  C16  C15  C05  122.07  3.000
 93I  C18  C16  C17  121.77  3.000
 93I  C17  C16  C15  120.74  3.000
 93I  C18  C16  C15  117.49  3.000
 93I  H13  C17  H12  108.05  3.000
 93I  H13  C17  H11  108.02  3.000
 93I  H12  C17  H11  107.20  3.000
 93I  H13  C17  C16  111.48  3.000
 93I  H12  C17  C16  110.93  3.000
 93I  H11  C17  C16  110.99  3.000
 93I  H14  C18  N03  115.19  3.000
 93I  H14  C18  C16  123.03  3.000
 93I  N03  C18  C16  121.77  3.000
 93I  N21  C20  N19  116.57  3.000
 93I  N19  C20  C27  121.59  3.000
 93I  N21  C20  C27  121.83  3.000
 93I  H16  C22  H15  107.25  3.000
 93I  H16  C22  N21  110.57  3.000
 93I  H15  C22  N21  110.85  3.000
 93I  H16  C22  C23  108.17  3.000
 93I  H15  C22  C23  110.17  3.000
 93I  N21  C22  C23  109.76  3.000
 93I  H18  C23  H17  106.99  3.000
 93I  H18  C23  O24  111.30  3.000
 93I  H17  C23  O24  107.36  3.000
 93I  H18  C23  C22  109.44  3.000
 93I  H17  C23  C22  108.67  3.000
 93I  O24  C23  C22  112.86  3.000
 93I  H20  C25  H19  107.42  3.000
 93I  H20  C25  O24  109.46  3.000
 93I  H19  C25  O24  108.70  3.000
 93I  H20  C25  C26  108.78  3.000
 93I  H19  C25  C26  108.77  3.000
 93I  O24  C25  C26  113.53  3.000
 93I  H22  C26  H21  106.98  3.000
 93I  H22  C26  N21  109.71  3.000
 93I  H21  C26  N21  110.90  3.000
 93I  H22  C26  C25  108.55  3.000
 93I  H21  C26  C25  110.86  3.000
 93I  N21  C26  C25  109.78  3.000
 93I  H23  C27  C20  122.34  3.000
 93I  H23  C27  C02  116.61  3.000
 93I  C20  C27  C02  121.05  3.000
 93I  C18  N03  C04  122.02  3.000
 93I  C18  N03  C02  117.45  3.000
 93I  C04  N03  C02  120.53  3.000
 93I  H25  N07  C08  107.92  3.000
 93I  H25  N07  C06  107.53  3.000
 93I  C08  N07  C06  116.86  3.000
 93I  C20  N19  C04  119.57  3.000
 93I  C26  N21  C22  116.15  3.000
 93I  C26  N21  C20  122.66  3.000
 93I  C22  N21  C20  121.01  3.000
 93I  C25  O24  C23  114.47  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
 93I  CONST_01  C08  C13  C12  C11     0.00   0.0  0
 93I  CONST_02  C08  C09  C10  C11     0.00   0.0  0
 93I  CONST_03  C09  C08  C13  C12     0.00   0.0  0
 93I  CONST_04  C09  C10  C11  C12     0.00   0.0  0
 93I  CONST_05  C13  C08  C09  C10     0.00   0.0  0
 93I  CONST_06  C13  C12  C11  C10     0.00   0.0  0
 93I  CONST_07  N19  C04  N03  C02     0.00   0.0  0
 93I  CONST_08  C05  C04  N03  C02   180.00   0.0  0
 93I  CONST_09  N21  C20  N19  C04   180.00   0.0  0
 93I  CONST_10  C27  C20  N19  C04     0.00   0.0  0
 93I  CONST_11  C27  C02  N03  C04     0.00   0.0  0
 93I  CONST_12  C20  N19  C04  C05   180.00   0.0  0
 93I  CONST_13  C18  N03  C04  C05     0.00   0.0  0
 93I  CONST_14  C27  C02  N03  C18   180.00   0.0  0
 93I  CONST_15  N19  C04  N03  C18   180.00   0.0  0
 93I  CONST_16  N03  C04  N19  C20     0.00   0.0  0
 93I  CONST_17  C27  C20  N21  C22     0.00   0.0  0
 93I  CONST_18  N19  C20  N21  C22   180.00   0.0  0
 93I  CONST_19  C27  C20  N21  C26   180.00   0.0  0
 93I  CONST_20  N19  C20  N21  C26     0.00   0.0  0
 93I  CONST_21  N07  C08  C13  C12   180.00   0.0  0
 93I  CONST_22  N07  C08  C09  C10   180.00   0.0  0
 93I  CONST_23  O01  C02  N03  C04   180.00   0.0  0
 93I  CONST_24  O01  C02  N03  C18     0.00   0.0  0
 93I  CONST_25  H6   C13  C12  C11   180.00   0.0  0
 93I  CONST_26  H4   C09  C10  C11   180.00   0.0  0
 93I  CONST_27  H5   C10  C11  C12   180.00   0.0  0
 93I  CONST_28  H2   C12  C13  C08   180.00   0.0  0
 93I  CONST_29  H5   C10  C09  C08   180.00   0.0  0
 93I  CONST_30  H6   C13  C08  C09   180.00   0.0  0
 93I  CONST_31  H1   C11  C10  C09   180.00   0.0  0
 93I  CONST_32  H2   C12  C11  C10   180.00   0.0  0
 93I  CONST_33  H4   C09  C08  C13   180.00   0.0  0
 93I  CONST_34  H1   C11  C12  C13   180.00   0.0  0
 93I  Var_01    C16  C18  N03  C02   179.64  30.0  1
 93I  Var_02    C16  C18  N03  C04    -0.21  30.0  1
 93I  Var_03    C16  C15  C05  C04    -0.59  30.0  1
 93I  Var_04    C18  C16  C15  C05     0.65  30.0  1
 93I  Var_05    N19  C04  C05  C15  -179.47  30.0  1
 93I  Var_06    N03  C04  C05  C15     0.12  30.0  1
 93I  Var_07    N03  C18  C16  C15    -0.25  30.0  1
 93I  Var_08    C23  C22  N21  C20  -171.71  30.0  1
 93I  Var_09    C25  C26  N21  C20  -135.65  30.0  1
 93I  Var_10    C25  O24  C23  C22    42.75  30.0  1
 93I  Var_11    C25  C26  N21  C22    39.41  30.0  1
 93I  Var_12    C26  C25  O24  C23    13.37  30.0  1
 93I  Var_13    C26  N21  C22  C23    13.14  30.0  1
 93I  Var_14    O24  C23  C22  N21   -57.61  30.0  1
 93I  Var_15    O24  C25  C26  N21   -55.71  30.0  1
 93I  Var_16    C17  C16  C15  C05  -179.41  30.0  1
 93I  Var_17    N19  C04  C05  C06    -1.44  30.0  1
 93I  Var_18    N03  C04  C05  C06   178.15  30.0  1
 93I  Var_19    C16  C15  C05  C06  -178.51  30.0  1
 93I  Var_20    N03  C18  C16  C17   179.82  30.0  1
 93I  Var_21    H14  C18  N03  C02    -0.33  30.0  1
 93I  Var_22    H14  C18  N03  C04   179.81  30.0  1
 93I  Var_23    H10  C15  C05  C04   179.80  30.0  1
 93I  Var_24    H14  C18  C16  C15   179.73  30.0  1
 93I  Var_25    H10  C15  C16  C18  -179.73  30.0  1
 93I  Var_26    H15  C22  N21  C20    66.35  30.0  1
 93I  Var_27    H16  C22  N21  C20   -52.46  30.0  1
 93I  Var_28    H21  C26  N21  C20   101.50  30.0  1
 93I  Var_29    H22  C26  N21  C20   -16.46  30.0  1
 93I  Var_30    H21  C26  N21  C22   -83.44  30.0  1
 93I  Var_31    H22  C26  N21  C22   158.61  30.0  1
 93I  Var_32    H19  C25  O24  C23   134.57  30.0  1
 93I  Var_33    H20  C25  O24  C23  -108.38  30.0  1
 93I  Var_34    H17  C23  O24  C25   162.47  30.0  1
 93I  Var_35    H18  C23  O24  C25   -80.76  30.0  1
 93I  Var_36    H15  C22  N21  C26  -108.80  30.0  1
 93I  Var_37    H16  C22  N21  C26   132.39  30.0  1
 93I  Var_38    H23  C27  C02  N03  -178.11  30.0  1
 93I  Var_39    H23  C27  C20  N19   179.67  30.0  1
 93I  Var_40    H17  C23  C22  N21  -176.57  30.0  1
 93I  Var_41    H18  C23  C22  N21    66.93  30.0  1
 93I  Var_42    H19  C25  C26  N21  -176.87  30.0  1
 93I  Var_43    H20  C25  C26  N21    66.42  30.0  1
 93I  Var_44    H23  C27  C20  N21    -0.55  30.0  1
 93I  Var_45    H15  C22  C23  O24    64.73  30.0  1
 93I  Var_46    H16  C22  C23  O24  -178.32  30.0  1
 93I  Var_47    H21  C26  C25  O24    67.16  30.0  1
 93I  Var_48    H22  C26  C25  O24  -175.62  30.0  1
 93I  Var_49    H10  C15  C05  C06     1.88  30.0  1
 93I  Var_50    H11  C17  C16  C15   -60.48  30.0  3
 93I  Var_51    H12  C17  C16  C15    58.60  30.0  3
 93I  Var_52    H13  C17  C16  C15   179.06  30.0  3
 93I  Var_53    H14  C18  C16  C17    -0.20  30.0  1
 93I  Var_54    H10  C15  C16  C17     0.21  30.0  1
 93I  Var_55    H11  C17  C16  C18   119.46  30.0  3
 93I  Var_56    H12  C17  C16  C18  -121.47  30.0  3
 93I  Var_57    H13  C17  C16  C18    -1.01  30.0  3
 93I  Var_58    H23  C27  C02  O01     1.47  30.0  1

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
 93I  chir_01  C06  N07  C05  C14  negativ

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
 93I  plan-1  C11  0.020
 93I  plan-1  C12  0.020
 93I  plan-1  C08  0.020
 93I  plan-1  C09  0.020
 93I  plan-1  C10  0.020
 93I  plan-1  C13  0.020
 93I  plan-1  N07  0.020
 93I  plan-1  H1   0.020
 93I  plan-1  H2   0.020
 93I  plan-1  H4   0.020
 93I  plan-1  H5   0.020
 93I  plan-1  H6   0.020
 93I  plan-2  C06  0.020
 93I  plan-2  C08  0.020
 93I  plan-2  N07  0.020
 93I  plan-2  H25  0.020
 93I  plan-3  C02  0.020
 93I  plan-3  C04  0.020
 93I  plan-3  C05  0.020
 93I  plan-3  C18  0.020
 93I  plan-3  C20  0.020
 93I  plan-3  C22  0.020
 93I  plan-3  C26  0.020
 93I  plan-3  C27  0.020
 93I  plan-3  N03  0.020
 93I  plan-3  N19  0.020
 93I  plan-3  N21  0.020
 93I  plan-3  O01  0.020

