# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 12:33:27 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: N-(pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N(c1cccnc1)c2ncnn3cccc23
#
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
 3D8  3D8  N-(pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine  ligand  25  16  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_3D8
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
 3D8  C4   C  CR16  0  -0.128  -2.7756  -1.4217   0.0788
 3D8  C6   C  CR16  0  -0.066  -4.5982  -0.0691   0.1740
 3D8  C11  C  CR15  0  -0.303   3.7479  -1.6263  -0.0502
 3D8  C8   C  CR6   0   0.519   0.5553   0.1496   0.0384
 3D8  C9   C  CR56  0   0.333   1.8398  -0.4644   0.0041
 3D8  C10  C  CR15  0  -0.392   2.3514  -1.7502  -0.0308
 3D8  C12  C  CR15  0  -0.022   4.0660  -0.2815  -0.0263
 3D8  C3   C  CR6   0   0.288  -1.8830  -0.3442   0.0849
 3D8  C1   C  CR16  0  -0.293  -3.8037   1.0639   0.1825
 3D8  C2   C  CR16  0  -0.194  -2.4241   0.9387   0.1369
 3D8  N5   N  N     0  -0.383  -4.0868  -1.2941   0.1216
 3D8  N7   N  NH1   0  -0.765  -0.5281  -0.6568   0.0397
 3D8  N13  N  N     0  -0.350   2.9097   0.4086   0.0062
 3D8  N14  N  N     0  -0.256   2.8024   1.7478   0.0400
 3D8  C15  C  CR16  0   0.086   1.5822   2.1721   0.0670
 3D8  N16  N  N     0  -0.485   0.4403   1.4534   0.0679
 3D8  H1   H  HCR6  0   0.235  -2.3924  -2.4384   0.0364
 3D8  H2   H  HCR6  0   0.246  -5.6779   0.0097   0.2106
 3D8  H4   H  HCR5  0   0.221   1.7944  -2.6737  -0.0427
 3D8  H5   H  HCR5  0   0.268   5.0155   0.2252  -0.0281
 3D8  H6   H  HCR6  0   0.252  -4.2558   2.0448   0.2257
 3D8  H7   H  HCR6  0   0.304  -1.7874   1.8078   0.1409
 3D8  H8   H  HNH1  0   0.394  -0.3306  -1.6438   0.0066
 3D8  H9   H  HCR6  0   0.250   1.4690   3.2482   0.0922
 3D8  H3   H  HCR5  0   0.241   4.4614  -2.4327  -0.0778

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
 3D8  C6   C1   aromatic  1.384  0.020  1.384
 3D8  C6   N5   aromatic  1.328  0.020  1.328
 3D8  C1   C2   aromatic  1.386  0.020  1.386
 3D8  N5   C4   aromatic  1.318  0.020  1.318
 3D8  C2   C3   aromatic  1.393  0.020  1.393
 3D8  C4   C3   aromatic  1.399  0.020  1.399
 3D8  C3   N7   single    1.391  0.020  1.391
 3D8  N16  C15  aromatic  1.349  0.020  1.349
 3D8  N16  C8   aromatic  1.309  0.020  1.309
 3D8  N7   C8   single    1.351  0.020  1.351
 3D8  C15  N14  aromatic  1.292  0.020  1.292
 3D8  C8   C9   aromatic  1.424  0.020  1.424
 3D8  N14  N13  aromatic  1.344  0.020  1.344
 3D8  C9   N13  aromatic  1.381  0.020  1.381
 3D8  C9   C10  aromatic  1.384  0.020  1.384
 3D8  N13  C12  aromatic  1.347  0.020  1.347
 3D8  C10  C11  aromatic  1.402  0.020  1.402
 3D8  C12  C11  aromatic  1.382  0.020  1.382
 3D8  C4   H1   single    0.930  0.020  1.080
 3D8  C6   H2   single    0.930  0.020  1.080
 3D8  C11  H3   single    0.930  0.020  1.080
 3D8  C10  H4   single    0.930  0.020  1.080
 3D8  C12  H5   single    0.930  0.020  1.080
 3D8  C1   H6   single    0.930  0.020  1.080
 3D8  C2   H7   single    0.930  0.020  1.080
 3D8  N7   H8   single    0.860  0.020  1.020
 3D8  C15  H9   single    0.930  0.020  1.080

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
 3D8  H1   C4   N5   116.25  3.000
 3D8  H1   C4   C3   119.70  3.000
 3D8  N5   C4   C3   124.05  3.000
 3D8  H2   C6   N5   116.88  3.000
 3D8  H2   C6   C1   120.83  3.000
 3D8  N5   C6   C1   122.28  3.000
 3D8  H3   C11  C12  125.20  3.000
 3D8  H3   C11  C10  126.44  3.000
 3D8  C12  C11  C10  108.36  3.000
 3D8  N16  C8   N7   121.61  3.000
 3D8  N7   C8   C9   117.79  3.000
 3D8  N16  C8   C9   120.60  3.000
 3D8  N13  C9   C10  107.52  3.000
 3D8  C10  C9   C8   137.25  3.000
 3D8  N13  C9   C8   115.23  3.000
 3D8  H4   C10  C9   127.22  3.000
 3D8  H4   C10  C11  126.15  3.000
 3D8  C9   C10  C11  106.64  3.000
 3D8  H5   C12  N13  121.07  3.000
 3D8  H5   C12  C11  131.39  3.000
 3D8  N13  C12  C11  107.54  3.000
 3D8  N7   C3   C2   125.90  3.000
 3D8  N7   C3   C4   116.62  3.000
 3D8  C2   C3   C4   117.48  3.000
 3D8  H6   C1   C2   119.97  3.000
 3D8  H6   C1   C6   120.20  3.000
 3D8  C2   C1   C6   119.82  3.000
 3D8  H7   C2   C1   121.01  3.000
 3D8  H7   C2   C3   120.89  3.000
 3D8  C1   C2   C3   118.10  3.000
 3D8  C6   N5   C4   118.26  3.000
 3D8  H8   N7   C3   114.35  3.000
 3D8  H8   N7   C8   115.33  3.000
 3D8  C3   N7   C8   130.33  3.000
 3D8  N14  N13  C12  125.43  3.000
 3D8  C12  N13  C9   109.94  3.000
 3D8  N14  N13  C9   124.63  3.000
 3D8  C15  N14  N13  113.77  3.000
 3D8  H9   C15  N16  116.17  3.000
 3D8  H9   C15  N14  115.20  3.000
 3D8  N16  C15  N14  128.63  3.000
 3D8  C15  N16  C8   117.14  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
 3D8  CONST_01  C1   C6   N5   C4      0.00   0.0  0
 3D8  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 3D8  CONST_03  C3   C2   C1   C6      0.00   0.0  0
 3D8  CONST_04  C3   C4   N5   C6      0.00   0.0  0
 3D8  CONST_05  C8   C9   C10  C11   180.00   0.0  0
 3D8  CONST_06  N13  C9   C10  C11     0.00   0.0  0
 3D8  CONST_07  N14  N13  C12  C11   180.00   0.0  0
 3D8  CONST_08  C9   N13  C12  C11     0.00   0.0  0
 3D8  CONST_09  N14  C15  N16  C8      0.00   0.0  0
 3D8  CONST_10  N14  N13  C9   C8      0.00   0.0  0
 3D8  CONST_11  C12  N13  C9   C8    180.00   0.0  0
 3D8  CONST_12  C15  N16  C8   C9      0.00   0.0  0
 3D8  CONST_13  C15  N14  N13  C9      0.00   0.0  0
 3D8  CONST_14  C12  C11  C10  C9      0.00   0.0  0
 3D8  CONST_15  N16  C8   C9   C10   180.00   0.0  0
 3D8  CONST_16  N14  N13  C9   C10   180.00   0.0  0
 3D8  CONST_17  C12  N13  C9   C10     0.00   0.0  0
 3D8  CONST_18  N13  C12  C11  C10     0.00   0.0  0
 3D8  CONST_19  C15  N14  N13  C12   180.00   0.0  0
 3D8  CONST_20  N5   C6   C1   C2      0.00   0.0  0
 3D8  CONST_21  N5   C4   C3   C2      0.00   0.0  0
 3D8  CONST_22  N16  C15  N14  N13     0.00   0.0  0
 3D8  CONST_23  N16  C8   C9   N13     0.00   0.0  0
 3D8  CONST_24  N7   C8   C9   C10     0.00   0.0  0
 3D8  CONST_25  N7   C3   C2   C1    180.00   0.0  0
 3D8  CONST_26  N7   C3   C4   N5    180.00   0.0  0
 3D8  CONST_27  C15  N16  C8   N7    180.00   0.0  0
 3D8  CONST_28  N13  C9   C8   N7    180.00   0.0  0
 3D8  CONST_29  H2   C6   N5   C4    180.00   0.0  0
 3D8  CONST_30  H7   C2   C3   C4    180.00   0.0  0
 3D8  CONST_31  H1   C4   N5   C6    180.00   0.0  0
 3D8  CONST_32  H9   C15  N16  C8    180.00   0.0  0
 3D8  CONST_33  H4   C10  C9   C8      0.00   0.0  0
 3D8  CONST_34  H5   C12  N13  C9    180.00   0.0  0
 3D8  CONST_35  H3   C11  C10  C9    180.00   0.0  0
 3D8  CONST_36  H6   C1   C2   C3    180.00   0.0  0
 3D8  Var_01    C8   N7   C3   C4   -179.71  30.0  2
 3D8  Var_02    C3   N7   C8   C9    179.13  30.0  1

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
 3D8  plan-1  C4   0.020
 3D8  plan-1  C6   0.020
 3D8  plan-1  C3   0.020
 3D8  plan-1  C1   0.020
 3D8  plan-1  C2   0.020
 3D8  plan-1  N5   0.020
 3D8  plan-1  N7   0.020
 3D8  plan-1  H1   0.020
 3D8  plan-1  H2   0.020
 3D8  plan-1  H6   0.020
 3D8  plan-1  H7   0.020
 3D8  plan-2  C11  0.020
 3D8  plan-2  C8   0.020
 3D8  plan-2  C9   0.020
 3D8  plan-2  C10  0.020
 3D8  plan-2  C12  0.020
 3D8  plan-2  N7   0.020
 3D8  plan-2  N13  0.020
 3D8  plan-2  N14  0.020
 3D8  plan-2  C15  0.020
 3D8  plan-2  N16  0.020
 3D8  plan-2  H4   0.020
 3D8  plan-2  H5   0.020
 3D8  plan-2  H9   0.020
 3D8  plan-2  H3   0.020

