# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 22:38:21 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 4-(2-chloropyrido[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: COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4cccnc34
#
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
 KB4  KB4  4-(2-chloropyrido[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one  ligand  36  24  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KB4
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
 KB4  N10   N   N     0  -0.426  -3.0282   1.6396   0.7606
 KB4  C01   C   CR16  0  -0.067  -4.0329  -1.8131  -1.1722
 KB4  C02   C   CR16  0  -0.308  -5.0634  -0.9557  -0.7440
 KB4  C03   C   CR16  0  -0.198  -4.7342   0.1929  -0.0812
 KB4  C04   C   CR66  0   0.235  -3.3743   0.4736   0.1598
 KB4  C05   C   CR66  0   0.130  -2.4237  -0.4706  -0.2744
 KB4  N06   N   N     0  -0.427  -2.7660  -1.5805  -0.9458
 KB4  C07   C   CR6   0   0.521  -1.0427  -0.1434  -0.0045
 KB4  N08   N   N     0  -0.425  -0.7553   1.0178   0.5523
 KB4  C09   C   CR6   0   0.268  -1.7545   1.8177   0.8851
 KB4  CL11  CL  CL    0  -0.103  -1.2609   3.3141   1.6110
 KB4  N12   N   NT    0  -0.580   0.0003  -0.9445  -0.3409
 KB4  C13   C   CR6   0   0.282   1.3194  -0.4334  -0.3425
 KB4  C14   C   CR6   0   0.376   2.2771  -1.1307   0.3924
 KB4  N15   N   NH1   0  -0.726   1.8818  -2.2676   1.0894
 KB4  C16   C   C     0   0.515   0.7756  -2.9825   0.7720
 KB4  O17   O   O     0  -0.451   0.4806  -4.0260   1.3187
 KB4  C18   C   CH2   0  -0.466  -0.0514  -2.3977  -0.3581
 KB4  C19   C   CR16  0  -0.431   3.5914  -0.6951   0.4283
 KB4  C20   C   CR6   0   0.393   3.9618   0.4524  -0.2696
 KB4  C21   C   CR16  0  -0.400   3.0117   1.1412  -1.0251
 KB4  C22   C   CR16  0  -0.261   1.7037   0.6841  -1.0618
 KB4  O23   O   O2    0  -0.471   5.2523   0.8117  -0.1675
 KB4  C24   C   CH3   0  -0.439   5.6907   1.9660  -0.8586
 KB4  H1    H   HCR6  0   0.279  -4.2743  -2.7163  -1.7200
 KB4  H2    H   HCR6  0   0.289  -6.0934  -1.2087  -0.9524
 KB4  H3    H   HCR6  0   0.288  -5.4858   0.8954   0.2540
 KB4  H4    H   HNH1  0   0.417   2.5120  -2.6586   1.7769
 KB4  H5    H   HCH2  0   0.319  -1.0699  -2.7515  -0.2674
 KB4  H6    H   HCH2  0   0.301   0.3413  -2.7740  -1.3086
 KB4  H7    H   HCR6  0   0.282   4.3306  -1.2419   1.0013
 KB4  H8    H   HCR6  0   0.284   3.2688   2.0263  -1.5892
 KB4  H9    H   HCR6  0   0.275   0.9744   1.2212  -1.6527
 KB4  H10   H   HCH3  0   0.262   6.7495   2.0729  -0.6378
 KB4  H11   H   HCH3  0   0.231   5.5650   1.8668  -1.9396
 KB4  H12   H   HCH3  0   0.231   5.1669   2.8645  -0.5231

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
 KB4  CL11  C09  single    1.735  0.020  1.735
 KB4  C09   N10  aromatic  1.292  0.020  1.292
 KB4  C09   N08  aromatic  1.322  0.020  1.322
 KB4  N10   C04  aromatic  1.357  0.020  1.357
 KB4  N08   C07  aromatic  1.319  0.020  1.319
 KB4  C04   C03  aromatic  1.409  0.020  1.409
 KB4  C04   C05  aromatic  1.408  0.020  1.408
 KB4  C03   C02  aromatic  1.366  0.020  1.366
 KB4  C07   C05  aromatic  1.445  0.020  1.445
 KB4  C07   N12  single    1.358  0.020  1.358
 KB4  C05   N06  aromatic  1.342  0.020  1.342
 KB4  C02   C01  aromatic  1.407  0.020  1.407
 KB4  C18   N12  single    1.454  0.020  1.454
 KB4  C18   C16  single    1.518  0.020  1.518
 KB4  N12   C13  single    1.415  0.020  1.415
 KB4  N06   C01  aromatic  1.308  0.020  1.308
 KB4  C22   C13  aromatic  1.383  0.020  1.383
 KB4  C22   C21  aromatic  1.386  0.020  1.386
 KB4  C13   C14  aromatic  1.394  0.020  1.394
 KB4  O17   C16  double    1.214  0.020  1.214
 KB4  C16   N15  single    1.355  0.020  1.355
 KB4  C21   C20  aromatic  1.396  0.020  1.396
 KB4  C14   N15  single    1.391  0.020  1.391
 KB4  C14   C19  aromatic  1.385  0.020  1.385
 KB4  C20   C19  aromatic  1.393  0.020  1.393
 KB4  C20   O23  single    1.343  0.020  1.343
 KB4  O23   C24  single    1.415  0.020  1.415
 KB4  C01   H1   single    0.930  0.020  1.080
 KB4  C02   H2   single    0.930  0.020  1.080
 KB4  C03   H3   single    0.930  0.020  1.080
 KB4  N15   H4   single    0.860  0.020  1.020
 KB4  C18   H5   single    0.970  0.020  1.090
 KB4  C18   H6   single    0.970  0.020  1.090
 KB4  C19   H7   single    0.930  0.020  1.080
 KB4  C21   H8   single    0.930  0.020  1.080
 KB4  C22   H9   single    0.930  0.020  1.080
 KB4  C24   H10  single    0.970  0.020  1.090
 KB4  C24   H11  single    0.970  0.020  1.090
 KB4  C24   H12  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
 KB4  C09   N10  C04  114.37  3.000
 KB4  H1    C01  N06  116.84  3.000
 KB4  H1    C01  C02  119.91  3.000
 KB4  N06   C01  C02  123.25  3.000
 KB4  H2    C02  C03  121.32  3.000
 KB4  H2    C02  C01  119.77  3.000
 KB4  C03   C02  C01  118.90  3.000
 KB4  H3    C03  C04  119.21  3.000
 KB4  H3    C03  C02  121.92  3.000
 KB4  C04   C03  C02  118.87  3.000
 KB4  C05   C04  C03  117.71  3.000
 KB4  C05   C04  N10  122.72  3.000
 KB4  C03   C04  N10  119.54  3.000
 KB4  C07   C05  N06  121.65  3.000
 KB4  N06   C05  C04  122.46  3.000
 KB4  C07   C05  C04  115.83  3.000
 KB4  C05   N06  C01  118.75  3.000
 KB4  N12   C07  N08  117.16  3.000
 KB4  N12   C07  C05  123.68  3.000
 KB4  N08   C07  C05  119.10  3.000
 KB4  C09   N08  C07  118.29  3.000
 KB4  CL11  C09  N08  114.34  3.000
 KB4  N08   C09  N10  129.58  3.000
 KB4  CL11  C09  N10  116.08  3.000
 KB4  C18   N12  C13  113.21  3.000
 KB4  C13   N12  C07  120.23  3.000
 KB4  C18   N12  C07  124.43  3.000
 KB4  C22   C13  C14  119.16  3.000
 KB4  C14   C13  N12  117.34  3.000
 KB4  C22   C13  N12  123.47  3.000
 KB4  C19   C14  N15  120.91  3.000
 KB4  C19   C14  C13  120.55  3.000
 KB4  N15   C14  C13  118.54  3.000
 KB4  H4    N15  C16  117.65  3.000
 KB4  H4    N15  C14  118.66  3.000
 KB4  C16   N15  C14  123.09  3.000
 KB4  C18   C16  O17  122.28  3.000
 KB4  O17   C16  N15  123.11  3.000
 KB4  C18   C16  N15  114.59  3.000
 KB4  H6    C18  H5   107.33  3.000
 KB4  H6    C18  C16  108.57  3.000
 KB4  H5    C18  C16  108.93  3.000
 KB4  H6    C18  N12  109.94  3.000
 KB4  H5    C18  N12  111.06  3.000
 KB4  C16   C18  N12  110.91  3.000
 KB4  H7    C19  C20  119.95  3.000
 KB4  H7    C19  C14  120.16  3.000
 KB4  C20   C19  C14  119.89  3.000
 KB4  O23   C20  C21  124.27  3.000
 KB4  O23   C20  C19  115.95  3.000
 KB4  C21   C20  C19  119.78  3.000
 KB4  H8    C21  C22  118.74  3.000
 KB4  H8    C21  C20  121.66  3.000
 KB4  C22   C21  C20  119.60  3.000
 KB4  H9    C22  C21  119.15  3.000
 KB4  H9    C22  C13  119.87  3.000
 KB4  C21   C22  C13  120.98  3.000
 KB4  C24   O23  C20  118.60  3.000
 KB4  H12   C24  H11  108.85  3.000
 KB4  H12   C24  H10  108.88  3.000
 KB4  H11   C24  H10  108.78  3.000
 KB4  H12   C24  O23  111.85  3.000
 KB4  H11   C24  O23  111.94  3.000
 KB4  H10   C24  O23  106.43  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
 KB4  CONST_01  C07   N08  C09  N10     0.00   0.0  0
 KB4  CONST_02  C02   C03  C04  N10   180.00   0.0  0
 KB4  CONST_03  C07   C05  C04  N10     0.00   0.0  0
 KB4  CONST_04  N06   C05  C04  N10   180.00   0.0  0
 KB4  CONST_05  C04   C03  C02  C01     0.00   0.0  0
 KB4  CONST_06  C04   C05  N06  C01     0.00   0.0  0
 KB4  CONST_07  C07   C05  N06  C01   180.00   0.0  0
 KB4  CONST_08  C05   C04  C03  C02     0.00   0.0  0
 KB4  CONST_09  C05   N06  C01  C02     0.00   0.0  0
 KB4  CONST_10  C09   N10  C04  C03   180.00   0.0  0
 KB4  CONST_11  C07   C05  C04  C03   180.00   0.0  0
 KB4  CONST_12  N06   C05  C04  C03     0.00   0.0  0
 KB4  CONST_13  N06   C01  C02  C03     0.00   0.0  0
 KB4  CONST_14  N08   C09  N10  C04     0.00   0.0  0
 KB4  CONST_15  N08   C07  C05  C04     0.00   0.0  0
 KB4  CONST_16  C09   N10  C04  C05     0.00   0.0  0
 KB4  CONST_17  C09   N08  C07  C05     0.00   0.0  0
 KB4  CONST_18  N08   C07  C05  N06   180.00   0.0  0
 KB4  CONST_19  C20   C21  C22  C13     0.00   0.0  0
 KB4  CONST_20  C20   C19  C14  C13     0.00   0.0  0
 KB4  CONST_21  C21   C22  C13  C14     0.00   0.0  0
 KB4  CONST_22  C21   C20  C19  C14     0.00   0.0  0
 KB4  CONST_23  C22   C13  C14  C19     0.00   0.0  0
 KB4  CONST_24  C22   C21  C20  C19     0.00   0.0  0
 KB4  CONST_25  N12   C07  C05  C04   180.00   0.0  0
 KB4  CONST_26  N12   C07  C05  N06     0.00   0.0  0
 KB4  CONST_27  N12   C07  N08  C09   180.00   0.0  0
 KB4  CONST_28  C18   C16  N15  C14     0.00   0.0  0
 KB4  CONST_29  CL11  C09  N10  C04   180.00   0.0  0
 KB4  CONST_30  CL11  C09  N08  C07   180.00   0.0  0
 KB4  CONST_31  O23   C20  C19  C14   180.00   0.0  0
 KB4  CONST_32  O23   C20  C21  C22   180.00   0.0  0
 KB4  CONST_33  O17   C16  N15  C14   180.00   0.0  0
 KB4  CONST_34  H3    C03  C04  N10     0.00   0.0  0
 KB4  CONST_35  H1    C01  C02  C03   180.00   0.0  0
 KB4  CONST_36  H2    C02  C03  C04   180.00   0.0  0
 KB4  CONST_37  H9    C22  C13  N12     0.00   0.0  0
 KB4  CONST_38  H8    C21  C22  C13   180.00   0.0  0
 KB4  CONST_39  H7    C19  C14  C13   180.00   0.0  0
 KB4  CONST_40  H4    N15  C16  C18   180.00   0.0  0
 KB4  Var_01    C18   N12  C07  C05   -32.95  30.0  2
 KB4  Var_02    C16   C18  N12  C07  -109.71  30.0  1
 KB4  Var_03    C22   C13  N12  C07   -55.13  30.0  1
 KB4  Var_04    N15   C16  C18  N12   -33.59  30.0  1
 KB4  Var_05    C16   N15  C14  C13    22.23  30.0  1
 KB4  Var_06    H10   C24  O23  C20   179.78  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
 KB4  plan-1  N10   0.020
 KB4  plan-1  C01   0.020
 KB4  plan-1  C02   0.020
 KB4  plan-1  C03   0.020
 KB4  plan-1  C04   0.020
 KB4  plan-1  C05   0.020
 KB4  plan-1  N06   0.020
 KB4  plan-1  C07   0.020
 KB4  plan-1  N08   0.020
 KB4  plan-1  C09   0.020
 KB4  plan-1  CL11  0.020
 KB4  plan-1  N12   0.020
 KB4  plan-1  H1    0.020
 KB4  plan-1  H2    0.020
 KB4  plan-1  H3    0.020
 KB4  plan-2  N12   0.020
 KB4  plan-2  C13   0.020
 KB4  plan-2  C14   0.020
 KB4  plan-2  N15   0.020
 KB4  plan-2  C19   0.020
 KB4  plan-2  C20   0.020
 KB4  plan-2  C21   0.020
 KB4  plan-2  C22   0.020
 KB4  plan-2  O23   0.020
 KB4  plan-2  H7    0.020
 KB4  plan-2  H8    0.020
 KB4  plan-2  H9    0.020
 KB4  plan-3  C14   0.020
 KB4  plan-3  N15   0.020
 KB4  plan-3  C16   0.020
 KB4  plan-3  O17   0.020
 KB4  plan-3  C18   0.020
 KB4  plan-3  H4    0.020

