# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar  7 19:13:28 2022
#   Inital geometry file: a 84 line input string
#   Ligand name: 3-[(2-methylphenyl)methylamino]pyrazine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1CNc2nccnc2C(N)=O
#
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
 0X7  0X7  3-[(2-methylphenyl)methylamino]pyrazine-2-carboxamide  ligand  32  18  .  2022-08-09  2022-08-09
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_0X7
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
 0X7  N4   N  N     0  -0.417   4.1126  34.8228  29.0248
 0X7  C6   C  CR16  0  -0.163   6.2762  35.2272  28.1402
 0X7  C7   C  C     0   0.519   4.2347  38.0111  27.0206
 0X7  N9   N  NH2   0  -0.800   5.2255  38.6329  26.3769
 0X7  C14  C  CR16  0  -0.297   0.5448  31.8651  28.7297
 0X7  C15  C  CR16  0  -0.255   0.2885  31.8787  27.3663
 0X7  C18  C  CH3   0  -0.751   1.2240  32.9487  30.8838
 0X7  C11  C  CH2   0  -0.356   1.4856  35.4976  29.3703
 0X7  C12  C  CR6   0   0.060   1.0862  34.2068  28.6869
 0X7  C13  C  CR6   0   0.069   0.9443  33.0154  29.4087
 0X7  C16  C  CR16  0  -0.260   0.4298  33.0619  26.6560
 0X7  C17  C  CR16  0  -0.277   0.8253  34.2138  27.3198
 0X7  C2   C  CR6   0  -0.005   4.6209  36.7351  27.6916
 0X7  C3   C  CR6   0   0.527   3.6955  35.9541  28.4430
 0X7  C5   C  CR16  0  -0.081   5.3743  34.4710  28.8754
 0X7  N1   N  N     0  -0.370   5.8761  36.3488  27.5649
 0X7  N10  N  NH1   0  -0.676   2.4118  36.2987  28.6099
 0X7  O8   O  O     0  -0.490   3.0849  38.4446  27.0676
 0X7  H1   H  HCR6  0   0.268   7.3093  34.9284  28.0211
 0X7  H2   H  HNH2  0   0.404   5.0526  39.4999  25.8964
 0X7  H3   H  HNH2  0   0.410   6.1528  38.2429  26.3618
 0X7  H4   H  HCR6  0   0.243   0.4391  30.9389  29.2828
 0X7  H5   H  HCR6  0   0.248  -0.0177  30.9702  26.8635
 0X7  H6   H  HCH3  0   0.245   0.5729  33.6107  31.4567
 0X7  H7   H  HCH3  0   0.252   1.0788  31.9375  31.2613
 0X7  H8   H  HCH3  0   0.243   2.2526  33.2405  31.1052
 0X7  H9   H  HCH2  0   0.257   1.8998  35.2956  30.3579
 0X7  H10  H  HCH2  0   0.274   0.5989  36.1139  29.5290
 0X7  H11  H  HCR6  0   0.248   0.2325  33.0906  25.5920
 0X7  H12  H  HCR6  0   0.242   0.9381  35.1356  26.7609
 0X7  H13  H  HCR6  0   0.273   5.6895  33.5514  29.3558
 0X7  H14  H  HNH1  0   0.414   2.1048  37.1469  28.1582

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
 0X7  O8   C7   double    1.230  0.020  1.230
 0X7  C16  C17  aromatic  1.387  0.020  1.387
 0X7  C16  C15  aromatic  1.387  0.020  1.387
 0X7  N9   C7   single    1.335  0.020  1.335
 0X7  C7   C2   single    1.493  0.020  1.493
 0X7  C17  C12  aromatic  1.392  0.020  1.392
 0X7  C15  C14  aromatic  1.387  0.020  1.387
 0X7  C2   N1   aromatic  1.319  0.020  1.319
 0X7  C2   C3   aromatic  1.425  0.020  1.425
 0X7  N1   C6   aromatic  1.322  0.020  1.322
 0X7  N10  C3   single    1.340  0.020  1.340
 0X7  N10  C11  single    1.441  0.020  1.441
 0X7  C3   N4   aromatic  1.339  0.020  1.339
 0X7  C12  C11  single    1.514  0.020  1.514
 0X7  C12  C13  aromatic  1.400  0.020  1.400
 0X7  C6   C5   aromatic  1.388  0.020  1.388
 0X7  N4   C5   aromatic  1.318  0.020  1.318
 0X7  C14  C13  aromatic  1.394  0.020  1.394
 0X7  C13  C18  single    1.503  0.020  1.503
 0X7  C6   H1   single    0.930  0.020  1.080
 0X7  N9   H2   single    0.860  0.020  1.020
 0X7  N9   H3   single    0.860  0.020  1.020
 0X7  C14  H4   single    0.930  0.020  1.080
 0X7  C15  H5   single    0.930  0.020  1.080
 0X7  C18  H6   single    0.970  0.020  1.090
 0X7  C18  H7   single    0.970  0.020  1.090
 0X7  C18  H8   single    0.970  0.020  1.090
 0X7  C11  H9   single    0.970  0.020  1.090
 0X7  C11  H10  single    0.970  0.020  1.090
 0X7  C16  H11  single    0.930  0.020  1.080
 0X7  C17  H12  single    0.930  0.020  1.080
 0X7  C5   H13  single    0.930  0.020  1.080
 0X7  N10  H14  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
 0X7  C5   N4   C3   118.32  3.000
 0X7  H1   C6   N1   118.38  3.000
 0X7  H1   C6   C5   121.89  3.000
 0X7  N1   C6   C5   119.73  3.000
 0X7  O8   C7   C2   121.74  3.000
 0X7  C2   C7   N9   115.02  3.000
 0X7  O8   C7   N9   123.24  3.000
 0X7  H3   N9   H2   119.02  3.000
 0X7  H3   N9   C7   120.71  3.000
 0X7  H2   N9   C7   120.27  3.000
 0X7  H4   C14  C13  118.98  3.000
 0X7  H4   C14  C15  119.46  3.000
 0X7  C13  C14  C15  121.56  3.000
 0X7  H5   C15  C16  120.45  3.000
 0X7  H5   C15  C14  120.03  3.000
 0X7  C16  C15  C14  119.52  3.000
 0X7  H8   C18  H7   107.67  3.000
 0X7  H8   C18  H6   107.07  3.000
 0X7  H7   C18  H6   107.57  3.000
 0X7  H8   C18  C13  111.25  3.000
 0X7  H7   C18  C13  110.89  3.000
 0X7  H6   C18  C13  112.17  3.000
 0X7  H10  C11  H9   106.36  3.000
 0X7  H10  C11  N10  106.55  3.000
 0X7  H9   C11  N10  109.68  3.000
 0X7  H10  C11  C12  109.43  3.000
 0X7  H9   C11  C12  110.56  3.000
 0X7  N10  C11  C12  113.90  3.000
 0X7  C17  C12  C13  119.45  3.000
 0X7  C13  C12  C11  121.29  3.000
 0X7  C17  C12  C11  119.24  3.000
 0X7  C12  C13  C18  121.66  3.000
 0X7  C18  C13  C14  119.65  3.000
 0X7  C12  C13  C14  118.69  3.000
 0X7  H11  C16  C17  120.02  3.000
 0X7  H11  C16  C15  120.49  3.000
 0X7  C17  C16  C15  119.49  3.000
 0X7  H12  C17  C16  119.29  3.000
 0X7  H12  C17  C12  119.43  3.000
 0X7  C16  C17  C12  121.29  3.000
 0X7  N1   C2   C3   120.52  3.000
 0X7  C3   C2   C7   122.52  3.000
 0X7  N1   C2   C7   116.96  3.000
 0X7  N10  C3   C2   123.16  3.000
 0X7  N10  C3   N4   117.50  3.000
 0X7  C2   C3   N4   119.34  3.000
 0X7  H13  C5   C6   120.53  3.000
 0X7  H13  C5   N4   117.02  3.000
 0X7  C6   C5   N4   122.45  3.000
 0X7  C2   N1   C6   119.63  3.000
 0X7  H14  N10  C3   116.87  3.000
 0X7  H14  N10  C11  120.53  3.000
 0X7  C3   N10  C11  122.59  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
 0X7  CONST_01  N1   C2   C3   N4      0.00   0.0  0
 0X7  CONST_02  N1   C6   C5   N4      0.00   0.0  0
 0X7  CONST_03  C3   C2   N1   C6      0.00   0.0  0
 0X7  CONST_04  C3   N4   C5   C6      0.00   0.0  0
 0X7  CONST_05  C17  C16  C15  C14     0.00   0.0  0
 0X7  CONST_06  C17  C12  C13  C14     0.00   0.0  0
 0X7  CONST_07  C12  C17  C16  C15     0.00   0.0  0
 0X7  CONST_08  C12  C13  C14  C15     0.00   0.0  0
 0X7  CONST_09  C16  C17  C12  C13     0.00   0.0  0
 0X7  CONST_10  C16  C15  C14  C13     0.00   0.0  0
 0X7  CONST_11  C5   C6   N1   C2      0.00   0.0  0
 0X7  CONST_12  C5   N4   C3   C2      0.00   0.0  0
 0X7  CONST_13  C7   C2   C3   N4    180.00   0.0  0
 0X7  CONST_14  C7   C2   N1   C6    180.00   0.0  0
 0X7  CONST_15  C11  C12  C13  C14   180.00   0.0  0
 0X7  CONST_16  C18  C13  C14  C15   180.00   0.0  0
 0X7  CONST_17  C17  C12  C13  C18   180.00   0.0  0
 0X7  CONST_18  C16  C17  C12  C11   180.00   0.0  0
 0X7  CONST_19  N10  C3   N4   C5    180.00   0.0  0
 0X7  CONST_20  N10  C3   C2   N1    180.00   0.0  0
 0X7  CONST_21  H1   C6   C5   N4    180.00   0.0  0
 0X7  CONST_22  H11  C16  C15  C14   180.00   0.0  0
 0X7  CONST_23  H12  C17  C16  C15   180.00   0.0  0
 0X7  CONST_24  H4   C14  C13  C12   180.00   0.0  0
 0X7  CONST_25  H5   C15  C14  C13   180.00   0.0  0
 0X7  CONST_26  H13  C5   N4   C3    180.00   0.0  0
 0X7  CONST_27  C11  N10  C3   N4      0.00   0.0  0
 0X7  CONST_28  C2   C3   N10  C11   180.00   0.0  0
 0X7  CONST_29  H14  N10  C3   N4    180.00   0.0  0
 0X7  CONST_30  H2   N9   C7   C2    180.00   0.0  0
 0X7  CONST_31  H3   N9   C7   C2      0.00   0.0  0
 0X7  Var_01    N1   C2   C7   N9     -0.97  30.0  2
 0X7  Var_02    C3   N10  C11  C12   -71.77  30.0  1
 0X7  Var_03    N10  C11  C12  C13   140.11  30.0  2
 0X7  Var_04    H6   C18  C13  C14  -119.69  30.0  2

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
 0X7  plan-1  C14  0.020
 0X7  plan-1  C15  0.020
 0X7  plan-1  C18  0.020
 0X7  plan-1  C11  0.020
 0X7  plan-1  C12  0.020
 0X7  plan-1  C13  0.020
 0X7  plan-1  C16  0.020
 0X7  plan-1  C17  0.020
 0X7  plan-1  H4   0.020
 0X7  plan-1  H5   0.020
 0X7  plan-1  H11  0.020
 0X7  plan-1  H12  0.020
 0X7  plan-2  N4   0.020
 0X7  plan-2  C6   0.020
 0X7  plan-2  C7   0.020
 0X7  plan-2  C2   0.020
 0X7  plan-2  C3   0.020
 0X7  plan-2  C5   0.020
 0X7  plan-2  N1   0.020
 0X7  plan-2  N10  0.020
 0X7  plan-2  H1   0.020
 0X7  plan-2  H13  0.020
 0X7  plan-3  C7   0.020
 0X7  plan-3  N9   0.020
 0X7  plan-3  C2   0.020
 0X7  plan-3  O8   0.020
 0X7  plan-3  H2   0.020
 0X7  plan-3  H3   0.020
 0X7  plan-4  C11  0.020
 0X7  plan-4  C3   0.020
 0X7  plan-4  N10  0.020
 0X7  plan-4  H14  0.020

