# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 21:00:52 2022
#   Inital geometry file: a 109 line input string
#   Ligand name: 4-[2-(ethylamino)pyrido[3,2-d]pyrimidin-4-yl]-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNc1nc2cccnc2c(n1)N3CC(=O)Nc4cc(OC)ccc34
#
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
 YJ4  YJ4  "4-[2-(ethylamino)pyrido[3,2-d]pyrimidin-4-yl]-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one"
  ligand  44  26  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_YJ4
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
 YJ4  C10  C  CR16  0  -0.427  18.1393  -64.7596  -46.0356
 YJ4  C13  C  CH2   0  -0.447  19.3584  -66.6248  -42.5972
 YJ4  C21  C  CH2   0  -0.292  17.4220  -66.4644  -36.6956
 YJ4  C22  C  CH3   0  -0.661  17.4009  -65.0619  -36.1040
 YJ4  C24  C  CR16  0  -0.101  13.9763  -65.3371  -42.5487
 YJ4  C26  C  CR16  0  -0.217  13.9168  -65.3999  -40.1577
 YJ4  C01  C  CR6   0   0.584  17.2444  -66.1753  -39.1370
 YJ4  C02  C  CR66  0   0.249  15.3089  -65.6419  -40.1720
 YJ4  C03  C  CR66  0   0.066  15.9352  -65.6535  -41.4345
 YJ4  C04  C  CR6   0   0.495  17.3610  -65.8833  -41.4086
 YJ4  C05  C  CR6   0   0.321  17.9070  -65.0342  -43.6467
 YJ4  C06  C  CR16  0  -0.272  17.4305  -63.7382  -43.5603
 YJ4  C07  C  CR16  0  -0.396  17.2522  -62.9633  -44.6972
 YJ4  C08  C  CR6   0   0.385  17.5985  -63.4785  -45.9457
 YJ4  C09  C  CH3   0  -0.435  16.9379  -61.5019  -47.0790
 YJ4  C11  C  CR6   0   0.348  18.2950  -65.5266  -44.8933
 YJ4  C12  C  C     0   0.509  19.4357  -67.4106  -43.8929
 YJ4  C25  C  CR16  0  -0.307  13.2546  -65.2441  -41.3436
 YJ4  N15  N  N     0  -0.522  15.9662  -65.8808  -39.0200
 YJ4  N16  N  NT    0  -0.592  18.1146  -65.8819  -42.5464
 YJ4  N17  N  NH1   0  -0.724  18.8423  -66.8061  -44.9527
 YJ4  N18  N  N     0  -0.506  17.9652  -66.1651  -40.2863
 YJ4  N23  N  N     0  -0.393  15.2694  -65.5326  -42.5905
 YJ4  O19  O  O2    0  -0.470  17.4675  -62.8116  -47.1073
 YJ4  O20  O  O     0  -0.445  20.0044  -68.4797  -43.9749
 YJ4  H1   H  HCR6  0   0.276  18.4418  -65.1527  -46.9991
 YJ4  H2   H  HCH2  0   0.300  19.4096  -67.3207  -41.7651
 YJ4  H3   H  HCH2  0   0.285  20.2304  -65.9625  -42.5292
 YJ4  H4   H  HCH2  0   0.237  16.4186  -66.8896  -36.6886
 YJ4  H5   H  HCH2  0   0.247  18.0451  -67.1180  -36.0852
 YJ4  H6   H  HCH3  0   0.228  17.0188  -65.0884  -35.0829
 YJ4  H7   H  HCH3  0   0.224  18.4025  -64.6317  -36.0762
 YJ4  H8   H  HCH3  0   0.228  16.7600  -64.4002  -36.6860
 YJ4  H9   H  HCR6  0   0.261  13.4608  -65.2489  -43.4985
 YJ4  H10  H  HCR6  0   0.270  13.3991  -65.3579  -39.2079
 YJ4  H11  H  HCR6  0   0.273  17.1722  -63.3193  -42.5964
 YJ4  H12  H  HCR6  0   0.280  16.8582  -61.9630  -44.5861
 YJ4  H13  H  HCH3  0   0.259  16.9134  -61.1571  -48.1099
 YJ4  H14  H  HCH3  0   0.228  15.9215  -61.4805  -46.6771
 YJ4  H15  H  HCH3  0   0.228  17.5618  -60.8195  -46.4959
 YJ4  H16  H  HCR6  0   0.274  12.1880  -65.0653  -41.3686
 YJ4  H17  H  HNH1  0   0.391  18.9364  -66.6307  -38.1645
 YJ4  H18  H  HNH1  0   0.413  18.9425  -67.2484  -45.8567
 YJ4  N14  N  NH1   0  -0.649  17.9436  -66.5181  -38.0416

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
 YJ4  O19  C09  single    1.413  0.020  1.413
 YJ4  O19  C08  single    1.346  0.020  1.346
 YJ4  C10  C08  aromatic  1.394  0.020  1.394
 YJ4  C10  C11  aromatic  1.385  0.020  1.385
 YJ4  C08  C07  aromatic  1.394  0.020  1.394
 YJ4  N17  C11  single    1.393  0.020  1.393
 YJ4  N17  C12  single    1.357  0.020  1.357
 YJ4  C11  C05  aromatic  1.395  0.020  1.395
 YJ4  C07  C06  aromatic  1.387  0.020  1.387
 YJ4  O20  C12  double    1.214  0.020  1.214
 YJ4  C12  C13  single    1.517  0.020  1.517
 YJ4  C05  C06  aromatic  1.384  0.020  1.384
 YJ4  C05  N16  single    1.404  0.020  1.404
 YJ4  N16  C13  single    1.450  0.020  1.450
 YJ4  N16  C04  single    1.365  0.020  1.365
 YJ4  N23  C24  aromatic  1.308  0.020  1.308
 YJ4  N23  C03  aromatic  1.339  0.020  1.339
 YJ4  C24  C25  aromatic  1.408  0.020  1.408
 YJ4  C04  C03  aromatic  1.444  0.020  1.444
 YJ4  C04  N18  aromatic  1.305  0.020  1.305
 YJ4  C03  C02  aromatic  1.409  0.020  1.409
 YJ4  C25  C26  aromatic  1.367  0.020  1.367
 YJ4  N18  C01  aromatic  1.357  0.020  1.357
 YJ4  C02  C26  aromatic  1.413  0.020  1.413
 YJ4  C02  N15  aromatic  1.348  0.020  1.348
 YJ4  C01  N15  aromatic  1.317  0.020  1.317
 YJ4  C01  N14  single    1.344  0.020  1.344
 YJ4  N14  C21  single    1.444  0.020  1.444
 YJ4  C21  C22  single    1.522  0.020  1.522
 YJ4  C10  H1   single    0.930  0.020  1.080
 YJ4  C13  H2   single    0.970  0.020  1.090
 YJ4  C13  H3   single    0.970  0.020  1.090
 YJ4  C21  H4   single    0.970  0.020  1.090
 YJ4  C21  H5   single    0.970  0.020  1.090
 YJ4  C22  H6   single    0.970  0.020  1.090
 YJ4  C22  H7   single    0.970  0.020  1.090
 YJ4  C22  H8   single    0.970  0.020  1.090
 YJ4  C24  H9   single    0.930  0.020  1.080
 YJ4  C26  H10  single    0.930  0.020  1.080
 YJ4  C06  H11  single    0.930  0.020  1.080
 YJ4  C07  H12  single    0.930  0.020  1.080
 YJ4  C09  H13  single    0.970  0.020  1.090
 YJ4  C09  H14  single    0.970  0.020  1.090
 YJ4  C09  H15  single    0.970  0.020  1.090
 YJ4  C25  H16  single    0.930  0.020  1.080
 YJ4  N14  H17  single    0.860  0.020  1.020
 YJ4  N17  H18  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
 YJ4  H1   C10  C11  120.08  3.000
 YJ4  H1   C10  C08  119.95  3.000
 YJ4  C11  C10  C08  119.98  3.000
 YJ4  H3   C13  H2   107.57  3.000
 YJ4  H3   C13  N16  111.74  3.000
 YJ4  H2   C13  N16  110.00  3.000
 YJ4  H3   C13  C12  108.97  3.000
 YJ4  H2   C13  C12  108.67  3.000
 YJ4  N16  C13  C12  109.81  3.000
 YJ4  H5   C21  H4   106.79  3.000
 YJ4  H5   C21  N14  107.04  3.000
 YJ4  H4   C21  N14  108.91  3.000
 YJ4  H5   C21  C22  110.04  3.000
 YJ4  H4   C21  C22  110.13  3.000
 YJ4  N14  C21  C22  113.66  3.000
 YJ4  H8   C22  H7   108.32  3.000
 YJ4  H8   C22  H6   107.99  3.000
 YJ4  H7   C22  H6   107.92  3.000
 YJ4  H8   C22  C21  111.10  3.000
 YJ4  H7   C22  C21  111.14  3.000
 YJ4  H6   C22  C21  110.26  3.000
 YJ4  H9   C24  N23  117.00  3.000
 YJ4  H9   C24  C25  120.05  3.000
 YJ4  N23  C24  C25  122.94  3.000
 YJ4  H10  C26  C25  121.67  3.000
 YJ4  H10  C26  C02  119.12  3.000
 YJ4  C25  C26  C02  119.20  3.000
 YJ4  N18  C01  N15  126.10  3.000
 YJ4  N15  C01  N14  119.32  3.000
 YJ4  N18  C01  N14  114.58  3.000
 YJ4  N15  C02  C03  123.20  3.000
 YJ4  N15  C02  C26  120.14  3.000
 YJ4  C03  C02  C26  116.64  3.000
 YJ4  N23  C03  C04  121.37  3.000
 YJ4  C04  C03  C02  115.08  3.000
 YJ4  N23  C03  C02  123.46  3.000
 YJ4  N18  C04  N16  117.48  3.000
 YJ4  N18  C04  C03  120.44  3.000
 YJ4  N16  C04  C03  122.00  3.000
 YJ4  N16  C05  C11  116.47  3.000
 YJ4  N16  C05  C06  124.57  3.000
 YJ4  C11  C05  C06  118.82  3.000
 YJ4  H11  C06  C07  118.89  3.000
 YJ4  H11  C06  C05  120.02  3.000
 YJ4  C07  C06  C05  121.08  3.000
 YJ4  H12  C07  C08  121.64  3.000
 YJ4  H12  C07  C06  118.65  3.000
 YJ4  C08  C07  C06  119.70  3.000
 YJ4  O19  C08  C07  124.45  3.000
 YJ4  C07  C08  C10  119.59  3.000
 YJ4  O19  C08  C10  115.95  3.000
 YJ4  H15  C09  H14  108.80  3.000
 YJ4  H15  C09  H13  108.70  3.000
 YJ4  H14  C09  H13  108.75  3.000
 YJ4  H15  C09  O19  112.04  3.000
 YJ4  H14  C09  O19  111.96  3.000
 YJ4  H13  C09  O19  106.46  3.000
 YJ4  N17  C11  C05  118.13  3.000
 YJ4  C05  C11  C10  120.68  3.000
 YJ4  N17  C11  C10  121.19  3.000
 YJ4  O20  C12  N17  123.00  3.000
 YJ4  O20  C12  C13  122.53  3.000
 YJ4  N17  C12  C13  114.46  3.000
 YJ4  H16  C25  C26  121.09  3.000
 YJ4  H16  C25  C24  119.78  3.000
 YJ4  C26  C25  C24  119.13  3.000
 YJ4  C02  N15  C01  115.92  3.000
 YJ4  C05  N16  C04  124.90  3.000
 YJ4  C04  N16  C13  120.16  3.000
 YJ4  C05  N16  C13  114.12  3.000
 YJ4  H18  N17  C12  117.39  3.000
 YJ4  H18  N17  C11  118.60  3.000
 YJ4  C12  N17  C11  123.22  3.000
 YJ4  C04  N18  C01  118.95  3.000
 YJ4  C03  N23  C24  118.50  3.000
 YJ4  C09  O19  C08  118.59  3.000
 YJ4  H17  N14  C01  116.24  3.000
 YJ4  H17  N14  C21  118.30  3.000
 YJ4  C01  N14  C21  124.20  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
 YJ4  CONST_01  C06  C07  C08  C10     0.00   0.0  0
 YJ4  CONST_02  C06  C05  C11  C10     0.00   0.0  0
 YJ4  CONST_03  C04  C03  N23  C24   180.00   0.0  0
 YJ4  CONST_04  C02  C03  N23  C24     0.00   0.0  0
 YJ4  CONST_05  C02  C26  C25  C24     0.00   0.0  0
 YJ4  CONST_06  N23  C24  C25  C26     0.00   0.0  0
 YJ4  CONST_07  N23  C03  C02  C26     0.00   0.0  0
 YJ4  CONST_08  C04  C03  C02  C26   180.00   0.0  0
 YJ4  CONST_09  C01  N15  C02  C26   180.00   0.0  0
 YJ4  CONST_10  C03  C04  N18  C01     0.00   0.0  0
 YJ4  CONST_11  C03  C02  N15  C01     0.00   0.0  0
 YJ4  CONST_12  N18  C04  C03  C02     0.00   0.0  0
 YJ4  CONST_13  N18  C01  N15  C02     0.00   0.0  0
 YJ4  CONST_14  C25  C24  N23  C03     0.00   0.0  0
 YJ4  CONST_16  C25  C26  C02  C03     0.00   0.0  0
 YJ4  CONST_19  N15  C02  C03  C04     0.00   0.0  0
 YJ4  CONST_20  N15  C01  N18  C04     0.00   0.0  0
 YJ4  CONST_21  C08  C10  C11  C05     0.00   0.0  0
 YJ4  CONST_22  C08  C07  C06  C05     0.00   0.0  0
 YJ4  CONST_24  C11  C10  C08  C07     0.00   0.0  0
 YJ4  CONST_25  C11  C05  C06  C07     0.00   0.0  0
 YJ4  CONST_26  N15  C02  C26  C25   180.00   0.0  0
 YJ4  CONST_27  N23  C03  C02  N15   180.00   0.0  0
 YJ4  CONST_28  N23  C03  C04  N18   180.00   0.0  0
 YJ4  CONST_31  N16  C04  N18  C01   180.00   0.0  0
 YJ4  CONST_32  N16  C04  C03  C02   180.00   0.0  0
 YJ4  CONST_33  N23  C03  C04  N16     0.00   0.0  0
 YJ4  CONST_34  C11  N17  C12  C13     0.00   0.0  0
 YJ4  CONST_35  N14  C01  N15  C02   180.00   0.0  0
 YJ4  CONST_36  N14  C01  N18  C04   180.00   0.0  0
 YJ4  CONST_37  O19  C08  C07  C06   180.00   0.0  0
 YJ4  CONST_38  O19  C08  C10  C11   180.00   0.0  0
 YJ4  CONST_39  O20  C12  N17  C11   180.00   0.0  0
 YJ4  CONST_40  H12  C07  C08  C10   180.00   0.0  0
 YJ4  CONST_41  H10  C26  C25  C24   180.00   0.0  0
 YJ4  CONST_42  H9   C24  C25  C26   180.00   0.0  0
 YJ4  CONST_43  H16  C25  C26  C02   180.00   0.0  0
 YJ4  CONST_44  H9   C24  N23  C03   180.00   0.0  0
 YJ4  CONST_45  H10  C26  C02  C03   180.00   0.0  0
 YJ4  CONST_46  H1   C10  C11  C05   180.00   0.0  0
 YJ4  CONST_47  H12  C07  C06  C05   180.00   0.0  0
 YJ4  CONST_48  H1   C10  C08  C07   180.00   0.0  0
 YJ4  CONST_49  H11  C06  C07  C08   180.00   0.0  0
 YJ4  CONST_50  H11  C06  C05  C11   180.00   0.0  0
 YJ4  CONST_51  H10  C26  C02  N15     0.00   0.0  0
 YJ4  CONST_52  H11  C06  C05  N16     0.00   0.0  0
 YJ4  CONST_53  H1   C10  C11  N17     0.00   0.0  0
 YJ4  CONST_54  H16  C25  C24  N23   180.00   0.0  0
 YJ4  CONST_55  H18  N17  C12  C13   180.00   0.0  0
 YJ4  CONST_56  N18  C01  N14  C21   180.00   0.0  0
 YJ4  CONST_57  N15  C01  N14  C21     0.00   0.0  0
 YJ4  CONST_58  H17  N14  C01  N15   180.00   0.0  0
 YJ4  CONST_59  H17  N14  C01  N18     0.00   0.0  0
 YJ4  CONST_60  H18  N17  C12  O20     0.00   0.0  0
 YJ4  Var_01    C12  N17  C11  C10   156.57  30.0  1
 YJ4  Var_02    C11  C05  N16  C13    39.22  30.0  1
 YJ4  Var_03    C06  C05  N16  C13  -136.57  30.0  1
 YJ4  Var_04    C12  C13  N16  C04   134.41  30.0  1
 YJ4  Var_05    C12  N17  C11  C05   -23.35  30.0  1
 YJ4  Var_06    C12  C13  N16  C05   -55.41  30.0  1
 YJ4  Var_07    N17  C12  C13  N16    33.20  30.0  1
 YJ4  Var_08    O20  C12  C13  N16  -148.11  30.0  1
 YJ4  Var_09    H18  N17  C11  C10   -12.98  30.0  1
 YJ4  Var_10    H2   C13  N16  C04    14.86  30.0  1
 YJ4  Var_11    H3   C13  N16  C04  -104.54  30.0  1
 YJ4  Var_12    H18  N17  C11  C05   167.10  30.0  1
 YJ4  Var_13    H2   C13  N16  C05  -174.96  30.0  1
 YJ4  Var_14    H3   C13  N16  C05    65.63  30.0  1
 YJ4  Var_15    H2   C13  C12  N17   153.56  30.0  1
 YJ4  Var_16    H3   C13  C12  N17   -89.50  30.0  1
 YJ4  Var_17    C09  O19  C08  C10  -179.35  30.0  2
 YJ4  Var_18    C09  O19  C08  C07    -0.36  30.0  2
 YJ4  Var_19    H2   C13  C12  O20   -27.75  30.0  1
 YJ4  Var_20    H3   C13  C12  O20    89.19  30.0  1
 YJ4  Var_21    C01  N14  C21  C22   -78.50  30.0  2
 YJ4  Var_22    H4   C21  N14  C01    44.68  30.0  3
 YJ4  Var_23    H5   C21  N14  C01   159.79  30.0  3
 YJ4  Var_24    H13  C09  O19  C08  -179.62  30.0  3
 YJ4  Var_25    H14  C09  O19  C08   -60.90  30.0  3
 YJ4  Var_26    H15  C09  O19  C08    61.67  30.0  3
 YJ4  Var_27    H17  N14  C21  C22    88.14  30.0  2
 YJ4  Var_28    H6   C22  C21  N14  -178.77  30.0  3
 YJ4  Var_29    H7   C22  C21  N14   -59.15  30.0  3
 YJ4  Var_30    H8   C22  C21  N14    61.54  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
 YJ4  plan-1  C24  0.020
 YJ4  plan-1  C26  0.020
 YJ4  plan-1  C01  0.020
 YJ4  plan-1  C02  0.020
 YJ4  plan-1  C03  0.020
 YJ4  plan-1  C04  0.020
 YJ4  plan-1  C25  0.020
 YJ4  plan-1  N15  0.020
 YJ4  plan-1  N16  0.020
 YJ4  plan-1  N18  0.020
 YJ4  plan-1  N23  0.020
 YJ4  plan-1  H9   0.020
 YJ4  plan-1  H10  0.020
 YJ4  plan-1  H16  0.020
 YJ4  plan-1  N14  0.020
 YJ4  plan-2  C10  0.020
 YJ4  plan-2  C05  0.020
 YJ4  plan-2  C06  0.020
 YJ4  plan-2  C07  0.020
 YJ4  plan-2  C08  0.020
 YJ4  plan-2  C11  0.020
 YJ4  plan-2  N16  0.020
 YJ4  plan-2  N17  0.020
 YJ4  plan-2  O19  0.020
 YJ4  plan-2  H1   0.020
 YJ4  plan-2  H11  0.020
 YJ4  plan-2  H12  0.020
 YJ4  plan-3  C21  0.020
 YJ4  plan-3  C01  0.020
 YJ4  plan-3  H17  0.020
 YJ4  plan-3  N14  0.020
 YJ4  plan-4  C13  0.020
 YJ4  plan-4  C11  0.020
 YJ4  plan-4  C12  0.020
 YJ4  plan-4  N17  0.020
 YJ4  plan-4  O20  0.020
 YJ4  plan-4  H18  0.020

