# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 10:06:46 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 2-amino-1-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(c1)n2c(N)c(C(N)=O)c3nc4ccccc4nc23
#
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
 25Q  25Q  2-amino-1-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide  ligand  40  25  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_25Q
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
 25Q  C1   C  CR16  0  -0.257   4.8185   2.7434   0.2764
 25Q  C2   C  CR16  0  -0.265   3.7817   3.6800   0.1052
 25Q  C3   C  CR16  0  -0.322   2.4827   3.2575  -0.0205
 25Q  C4   C  CR66  0   0.234   2.1725   1.8854   0.0207
 25Q  C5   C  CR66  0   0.202   3.2161   0.9358   0.1931
 25Q  C6   C  CR16  0  -0.332   4.5416   1.4011   0.3193
 25Q  O23  O  O     0  -0.478   2.9496  -3.4774  -0.0241
 25Q  N24  N  NH2   0  -0.834   1.0013  -4.3602   0.7183
 25Q  C9   C  CR5   0  -0.253   1.0991  -2.0408   0.1369
 25Q  C10  C  CR5   0   0.602  -0.2651  -1.7994  -0.0577
 25Q  N21  N  NH2   0  -0.838  -1.2718  -2.6641  -0.1606
 25Q  N11  N  NR5   0  -0.706  -0.5014  -0.4476  -0.1578
 25Q  C12  C  CR56  0   0.487   0.6979   0.2207  -0.0602
 25Q  N13  N  N     0  -0.421   0.8711   1.4926  -0.1050
 25Q  C8   C  CR56  0   0.146   1.7350  -0.7648   0.1127
 25Q  N7   N  N     0  -0.435   2.9807  -0.4033   0.2417
 25Q  C14  C  CR6   0   0.267  -1.7629   0.1631  -0.3724
 25Q  C19  C  CR16  0  -0.283  -2.0102   0.8267  -1.5687
 25Q  C18  C  CR16  0  -0.244  -3.2493   1.4159  -1.7483
 25Q  C17  C  CR16  0  -0.374  -4.2353   1.3403  -0.7713
 25Q  C16  C  CR6   0   0.398  -3.9756   0.6667   0.4202
 25Q  C15  C  CR16  0  -0.367  -2.7222   0.0844   0.6217
 25Q  O30  O  O2    0  -0.469  -4.8521   0.5346   1.4281
 25Q  C35  C  CH3   0  -0.439  -6.1349   1.1171   1.2919
 25Q  H1   H  HCR6  0   0.259   5.8399   3.0869   0.3756
 25Q  H2   H  HCR6  0   0.260   4.0116   4.7369   0.0734
 25Q  H3   H  HCR6  0   0.260   1.6744   3.9659  -0.1516
 25Q  H4   H  HCR6  0   0.258   5.3310   0.6717   0.4503
 25Q  H5   H  HNH2  0   0.397   1.4764  -5.2334   0.8915
 25Q  H6   H  HNH2  0   0.398   0.2513  -4.1705   1.3647
 25Q  H7   H  HNH2  0   0.418  -1.0610  -3.6381  -0.3073
 25Q  H8   H  HNH2  0   0.424  -2.1778  -2.3573  -0.4773
 25Q  H9   H  HCR6  0   0.272  -1.2529   0.8746  -2.3388
 25Q  H10  H  HCR6  0   0.271  -3.4641   1.9406  -2.6696
 25Q  H11  H  HCR6  0   0.289  -5.1923   1.8087  -0.9563
 25Q  H12  H  HCR6  0   0.286  -2.5067  -0.4200   1.5558
 25Q  H13  H  HCH3  0   0.232  -6.0783   2.2021   1.1740
 25Q  H14  H  HCH3  0   0.232  -6.6853   0.6962   0.4468
 25Q  H15  H  HCH3  0   0.263  -6.6736   0.8914   2.2086
 25Q  C22  C  C     0   0.460   1.7722  -3.3266   0.2725

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
 25Q  C2   C1   aromatic  1.408  0.020  1.408
 25Q  C2   C3   aromatic  1.372  0.020  1.372
 25Q  C1   C6   aromatic  1.371  0.020  1.371
 25Q  C3   C4   aromatic  1.407  0.020  1.407
 25Q  C6   C5   aromatic  1.410  0.020  1.410
 25Q  C4   N13  aromatic  1.365  0.020  1.365
 25Q  C4   C5   aromatic  1.421  0.020  1.421
 25Q  N13  C12  aromatic  1.284  0.020  1.284
 25Q  C5   N7   aromatic  1.361  0.020  1.361
 25Q  C18  C19  aromatic  1.384  0.020  1.384
 25Q  C18  C17  aromatic  1.390  0.020  1.390
 25Q  C19  C14  aromatic  1.390  0.020  1.390
 25Q  C12  C8   aromatic  1.441  0.020  1.441
 25Q  C12  N11  aromatic  1.376  0.020  1.376
 25Q  N7   C8   aromatic  1.304  0.020  1.304
 25Q  C17  C16  aromatic  1.393  0.020  1.393
 25Q  C8   C9   aromatic  1.426  0.020  1.426
 25Q  C14  N11  single    1.418  0.020  1.418
 25Q  C14  C15  aromatic  1.384  0.020  1.384
 25Q  N11  C10  aromatic  1.376  0.020  1.376
 25Q  C16  C15  aromatic  1.397  0.020  1.397
 25Q  C16  O30  single    1.342  0.020  1.342
 25Q  O30  C35  single    1.415  0.020  1.415
 25Q  C9   C10  aromatic  1.399  0.020  1.399
 25Q  C9   C22  single    1.458  0.020  1.458
 25Q  C10  N21  single    1.331  0.020  1.331
 25Q  N24  C22  single    1.364  0.020  1.364
 25Q  C22  O23  double    1.223  0.020  1.223
 25Q  C1   H1   single    0.930  0.020  1.080
 25Q  C2   H2   single    0.930  0.020  1.080
 25Q  C3   H3   single    0.930  0.020  1.080
 25Q  C6   H4   single    0.930  0.020  1.080
 25Q  N24  H5   single    0.890  0.020  1.040
 25Q  N24  H6   single    0.890  0.020  1.040
 25Q  N21  H7   single    0.890  0.020  1.040
 25Q  N21  H8   single    0.890  0.020  1.040
 25Q  C19  H9   single    0.930  0.020  1.080
 25Q  C18  H10  single    0.930  0.020  1.080
 25Q  C17  H11  single    0.930  0.020  1.080
 25Q  C15  H12  single    0.930  0.020  1.080
 25Q  C35  H13  single    0.970  0.020  1.090
 25Q  C35  H14  single    0.970  0.020  1.090
 25Q  C35  H15  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
 25Q  H1   C1   C6   119.90  3.000
 25Q  H1   C1   C2   119.68  3.000
 25Q  C6   C1   C2   120.42  3.000
 25Q  H2   C2   C3   119.96  3.000
 25Q  H2   C2   C1   119.80  3.000
 25Q  C3   C2   C1   120.24  3.000
 25Q  H3   C3   C4   118.48  3.000
 25Q  H3   C3   C2   121.10  3.000
 25Q  C4   C3   C2   120.42  3.000
 25Q  N13  C4   C5   121.25  3.000
 25Q  C5   C4   C3   119.54  3.000
 25Q  N13  C4   C3   119.21  3.000
 25Q  N7   C5   C6   118.96  3.000
 25Q  N7   C5   C4   122.33  3.000
 25Q  C6   C5   C4   118.71  3.000
 25Q  H4   C6   C5   118.27  3.000
 25Q  H4   C6   C1   121.07  3.000
 25Q  C5   C6   C1   120.66  3.000
 25Q  H6   N24  H5   113.77  3.000
 25Q  H6   N24  C22  119.16  3.000
 25Q  H5   N24  C22  116.47  3.000
 25Q  C8   C9   C10  106.15  3.000
 25Q  C10  C9   C22  127.98  3.000
 25Q  C8   C9   C22  125.81  3.000
 25Q  N11  C10  N21  120.18  3.000
 25Q  N21  C10  C9   129.51  3.000
 25Q  N11  C10  C9   110.31  3.000
 25Q  H8   N21  H7   115.91  3.000
 25Q  H8   N21  C10  120.43  3.000
 25Q  H7   N21  C10  118.76  3.000
 25Q  C14  N11  C12  125.23  3.000
 25Q  C14  N11  C10  125.94  3.000
 25Q  C12  N11  C10  108.80  3.000
 25Q  C8   C12  N13  125.76  3.000
 25Q  C8   C12  N11  107.67  3.000
 25Q  N13  C12  N11  126.57  3.000
 25Q  C12  N13  C4   114.22  3.000
 25Q  N7   C8   C12  120.66  3.000
 25Q  N7   C8   C9   132.28  3.000
 25Q  C12  C8   C9   107.04  3.000
 25Q  C8   N7   C5   115.77  3.000
 25Q  C15  C14  C19  121.47  3.000
 25Q  C15  C14  N11  118.92  3.000
 25Q  C19  C14  N11  119.61  3.000
 25Q  H9   C19  C18  121.06  3.000
 25Q  H9   C19  C14  120.63  3.000
 25Q  C18  C19  C14  118.31  3.000
 25Q  H10  C18  C17  118.95  3.000
 25Q  H10  C18  C19  119.66  3.000
 25Q  C17  C18  C19  121.38  3.000
 25Q  H11  C17  C16  121.38  3.000
 25Q  H11  C17  C18  118.94  3.000
 25Q  C16  C17  C18  119.68  3.000
 25Q  O30  C16  C15  115.89  3.000
 25Q  O30  C16  C17  124.61  3.000
 25Q  C15  C16  C17  119.49  3.000
 25Q  H12  C15  C16  119.81  3.000
 25Q  H12  C15  C14  120.54  3.000
 25Q  C16  C15  C14  119.66  3.000
 25Q  C35  O30  C16  118.63  3.000
 25Q  H15  C35  H14  108.81  3.000
 25Q  H15  C35  H13  108.84  3.000
 25Q  H14  C35  H13  108.97  3.000
 25Q  H15  C35  O30  106.41  3.000
 25Q  H14  C35  O30  111.86  3.000
 25Q  H13  C35  O30  111.84  3.000
 25Q  C9   C22  N24  115.96  3.000
 25Q  N24  C22  O23  121.98  3.000
 25Q  C9   C22  O23  122.04  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
 25Q  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 25Q  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 25Q  CONST_03  N7   C5   C6   C1   180.00   0.0  0
 25Q  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 25Q  CONST_05  N13  C4   C3   C2   180.00   0.0  0
 25Q  CONST_06  C5   C4   C3   C2     0.00   0.0  0
 25Q  CONST_07  C6   C1   C2   C3     0.00   0.0  0
 25Q  CONST_08  C12  N13  C4   C3   180.00   0.0  0
 25Q  CONST_09  C6   C5   C4   C3     0.00   0.0  0
 25Q  CONST_10  N7   C5   C4   C3   180.00   0.0  0
 25Q  CONST_11  C8   C12  N13  C4     0.00   0.0  0
 25Q  CONST_12  N11  C12  N13  C4   180.00   0.0  0
 25Q  CONST_13  C8   N7   C5   C4     0.00   0.0  0
 25Q  CONST_14  C12  N13  C4   C5     0.00   0.0  0
 25Q  CONST_15  C12  C8   N7   C5     0.00   0.0  0
 25Q  CONST_16  C9   C8   N7   C5   180.00   0.0  0
 25Q  CONST_17  N13  C4   C5   C6   180.00   0.0  0
 25Q  CONST_18  C8   N7   C5   C6   180.00   0.0  0
 25Q  CONST_19  N13  C12  C8   C9   180.00   0.0  0
 25Q  CONST_20  N11  C12  C8   C9     0.00   0.0  0
 25Q  CONST_21  C12  N11  C10  C9     0.00   0.0  0
 25Q  CONST_22  C14  N11  C10  C9   180.00   0.0  0
 25Q  CONST_23  N13  C12  N11  C10  180.00   0.0  0
 25Q  CONST_24  C8   C12  N11  C10    0.00   0.0  0
 25Q  CONST_27  C12  C8   C9   C10    0.00   0.0  0
 25Q  CONST_28  N7   C8   C9   C10  180.00   0.0  0
 25Q  CONST_29  N7   C8   C12  N11  180.00   0.0  0
 25Q  CONST_30  C18  C19  C14  N11  180.00   0.0  0
 25Q  CONST_31  C16  C15  C14  N11  180.00   0.0  0
 25Q  CONST_32  C8   C9   C10  N11    0.00   0.0  0
 25Q  CONST_35  N7   C5   C4   N13    0.00   0.0  0
 25Q  CONST_36  N7   C8   C12  N13    0.00   0.0  0
 25Q  CONST_37  C14  N11  C12  N13    0.00   0.0  0
 25Q  CONST_38  C14  N11  C12  C8   180.00   0.0  0
 25Q  CONST_39  C17  C18  C19  C14    0.00   0.0  0
 25Q  CONST_40  C17  C16  C15  C14    0.00   0.0  0
 25Q  CONST_41  C16  C17  C18  C19    0.00   0.0  0
 25Q  CONST_42  C16  C15  C14  C19    0.00   0.0  0
 25Q  CONST_43  C15  C14  C19  C18    0.00   0.0  0
 25Q  CONST_44  C15  C16  C17  C18    0.00   0.0  0
 25Q  CONST_45  C12  C8   C9   C22  180.00   0.0  0
 25Q  CONST_46  N7   C8   C9   C22    0.00   0.0  0
 25Q  CONST_47  N11  C10  C9   C22  180.00   0.0  0
 25Q  CONST_48  C12  N11  C10  N21  180.00   0.0  0
 25Q  CONST_49  C14  N11  C10  N21    0.00   0.0  0
 25Q  CONST_50  C8   C9   C10  N21  180.00   0.0  0
 25Q  CONST_51  O30  C16  C15  C14  180.00   0.0  0
 25Q  CONST_52  O30  C16  C17  C18  180.00   0.0  0
 25Q  CONST_53  H3   C3   C2   C1   180.00   0.0  0
 25Q  CONST_54  H4   C6   C1   C2   180.00   0.0  0
 25Q  CONST_55  H1   C1   C2   C3   180.00   0.0  0
 25Q  CONST_56  H2   C2   C3   C4   180.00   0.0  0
 25Q  CONST_57  H9   C19  C14  N11    0.00   0.0  0
 25Q  CONST_58  H12  C15  C14  N11    0.00   0.0  0
 25Q  CONST_59  H10  C18  C19  C14  180.00   0.0  0
 25Q  CONST_60  H11  C17  C18  C19  180.00   0.0  0
 25Q  CONST_61  H7   N21  C10  C9     0.00   0.0  0
 25Q  CONST_62  H8   N21  C10  C9   180.00   0.0  0
 25Q  CONST_63  H5   N24  C22  C9   180.00   0.0  0
 25Q  Var_01    C8   C9   C22  O23  -22.88  30.0  2
 25Q  Var_02    H13  C35  O30  C16  -61.34  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
 25Q  plan-1  N11  0.020
 25Q  plan-1  C14  0.020
 25Q  plan-1  C19  0.020
 25Q  plan-1  C18  0.020
 25Q  plan-1  C17  0.020
 25Q  plan-1  C16  0.020
 25Q  plan-1  C15  0.020
 25Q  plan-1  O30  0.020
 25Q  plan-1  H9   0.020
 25Q  plan-1  H10  0.020
 25Q  plan-1  H11  0.020
 25Q  plan-1  H12  0.020
 25Q  plan-2  C1   0.020
 25Q  plan-2  C2   0.020
 25Q  plan-2  C3   0.020
 25Q  plan-2  C4   0.020
 25Q  plan-2  C5   0.020
 25Q  plan-2  C6   0.020
 25Q  plan-2  C9   0.020
 25Q  plan-2  C10  0.020
 25Q  plan-2  N21  0.020
 25Q  plan-2  N11  0.020
 25Q  plan-2  C12  0.020
 25Q  plan-2  N13  0.020
 25Q  plan-2  C8   0.020
 25Q  plan-2  N7   0.020
 25Q  plan-2  C14  0.020
 25Q  plan-2  H1   0.020
 25Q  plan-2  H2   0.020
 25Q  plan-2  H3   0.020
 25Q  plan-2  H4   0.020
 25Q  plan-2  C22  0.020
 25Q  plan-3  O23  0.020
 25Q  plan-3  N24  0.020
 25Q  plan-3  C9   0.020
 25Q  plan-3  H5   0.020
 25Q  plan-3  H6   0.020
 25Q  plan-3  C22  0.020
 25Q  plan-4  C10  0.020
 25Q  plan-4  N21  0.020
 25Q  plan-4  H7   0.020
 25Q  plan-4  H8   0.020

