# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 12:25:50 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 6-(1H-pyrazol-4-yl)-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [nH]1cc(cn1)c2cn3ncnc(Nc4ccncc4)c3c2
#
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
 3DC  3DC  6-(1H-pyrazol-4-yl)-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine  ligand  32  21  .  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_3DC
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
 3DC  C4   C  CR16  0  -0.070   5.4746   0.0955  -0.1398
 3DC  C5   C  CR16  0  -0.368   4.1460  -0.3006  -0.1525
 3DC  C6   C  CR6   0   0.464   3.1657   0.6844  -0.0292
 3DC  C11  C  CR5   0   0.064  -2.5366  -0.1803   0.0057
 3DC  C8   C  CR6   0   0.509   1.0872  -0.6825  -0.1015
 3DC  C9   C  CR56  0   0.366  -0.3305  -0.5792  -0.0670
 3DC  C10  C  CR15  0  -0.539  -1.2693   0.4317   0.0222
 3DC  C12  C  CR15  0  -0.077  -2.3393  -1.5526  -0.0941
 3DC  N3   N  N     0  -0.418   5.8934   1.3486  -0.0176
 3DC  C1   C  CR16  0  -0.435   3.5968   2.0082   0.1010
 3DC  C2   C  CR16  0  -0.061   4.9500   2.2791   0.1001
 3DC  N7   N  NH1   0  -0.776   1.7983   0.4676  -0.0271
 3DC  N13  N  N     0  -0.360  -1.0130  -1.7773  -0.1361
 3DC  N14  N  N     0  -0.269  -0.4274  -2.9820  -0.2359
 3DC  C15  C  CR16  0   0.073   0.8657  -2.9370  -0.2618
 3DC  N16  N  N     0  -0.493   1.6679  -1.8527  -0.1997
 3DC  C17  C  CR5   0  -0.123  -3.8171   0.4977   0.0783
 3DC  C18  C  CR15  0  -0.025  -5.0783  -0.0570   0.1843
 3DC  N19  N  NR15  0  -0.424  -5.9426   0.9670   0.2167
 3DC  N21  N  N     0  -0.261  -5.3539   2.1533   0.1414
 3DC  C22  C  CR15  0  -0.125  -4.0651   1.8869   0.0571
 3DC  H1   H  HCR6  0   0.265   6.2434  -0.6632  -0.2365
 3DC  H2   H  HCR6  0   0.299   3.8962  -1.3425  -0.2559
 3DC  H3   H  HCR5  0   0.261  -1.0717   1.4900   0.0946
 3DC  H4   H  HCR5  0   0.292  -3.0421  -2.3682  -0.1407
 3DC  H5   H  HCR6  0   0.285   2.8858   2.8188   0.2011
 3DC  H6   H  HCR6  0   0.268   5.2860   3.3051   0.2009
 3DC  H7   H  HNH1  0   0.433   1.2470   1.3085   0.0570
 3DC  H8   H  HCR6  0   0.281   1.3597  -3.8966  -0.3437
 3DC  H9   H  HCR5  0   0.286  -5.4087  -1.0814   0.2423
 3DC  H20  H  HNR5  0   0.424  -6.9457   0.9077   0.2898
 3DC  H10  H  HCR5  0   0.255  -3.3474   2.6902  -0.0203

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
 3DC  N21  C22  aromatic  1.319  0.020  1.319
 3DC  N21  N19  aromatic  1.326  0.020  1.326
 3DC  C22  C17  aromatic  1.411  0.020  1.411
 3DC  C2   C1   aromatic  1.380  0.020  1.380
 3DC  C2   N3   aromatic  1.330  0.020  1.330
 3DC  C1   C6   aromatic  1.398  0.020  1.398
 3DC  N19  C18  aromatic  1.340  0.020  1.340
 3DC  N3   C4   aromatic  1.327  0.020  1.327
 3DC  C17  C18  aromatic  1.382  0.020  1.382
 3DC  C17  C11  single    1.451  0.020  1.451
 3DC  C10  C11  aromatic  1.407  0.020  1.407
 3DC  C10  C9   aromatic  1.382  0.020  1.382
 3DC  C6   N7   single    1.384  0.020  1.384
 3DC  C6   C5   aromatic  1.395  0.020  1.395
 3DC  N7   C8   single    1.354  0.020  1.354
 3DC  C11  C12  aromatic  1.390  0.020  1.390
 3DC  C9   C8   aromatic  1.422  0.020  1.422
 3DC  C9   N13  aromatic  1.381  0.020  1.381
 3DC  C4   C5   aromatic  1.386  0.020  1.386
 3DC  C8   N16  aromatic  1.310  0.020  1.310
 3DC  C12  N13  aromatic  1.346  0.020  1.346
 3DC  N13  N14  aromatic  1.343  0.020  1.343
 3DC  N16  C15  aromatic  1.350  0.020  1.350
 3DC  C15  N14  aromatic  1.294  0.020  1.294
 3DC  C4   H1   single    0.930  0.020  1.080
 3DC  C5   H2   single    0.930  0.020  1.080
 3DC  C10  H3   single    0.930  0.020  1.080
 3DC  C12  H4   single    0.930  0.020  1.080
 3DC  C1   H5   single    0.930  0.020  1.080
 3DC  C2   H6   single    0.930  0.020  1.080
 3DC  N7   H7   single    0.860  0.020  1.020
 3DC  C15  H8   single    0.930  0.020  1.080
 3DC  C18  H9   single    0.930  0.020  1.080
 3DC  N19  H20  single    0.860  0.020  1.020
 3DC  C22  H10  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
 3DC  H1   C4   N3   116.44  3.000
 3DC  H1   C4   C5   118.59  3.000
 3DC  N3   C4   C5   124.97  3.000
 3DC  H2   C5   C6   121.92  3.000
 3DC  H2   C5   C4   119.99  3.000
 3DC  C6   C5   C4   118.09  3.000
 3DC  N7   C6   C1   116.91  3.000
 3DC  N7   C6   C5   125.70  3.000
 3DC  C1   C6   C5   117.38  3.000
 3DC  C17  C11  C12  126.17  3.000
 3DC  C12  C11  C10  107.60  3.000
 3DC  C17  C11  C10  126.23  3.000
 3DC  N16  C8   N7   122.00  3.000
 3DC  N16  C8   C9   120.57  3.000
 3DC  N7   C8   C9   117.42  3.000
 3DC  N13  C9   C10  107.59  3.000
 3DC  N13  C9   C8   115.38  3.000
 3DC  C10  C9   C8   137.03  3.000
 3DC  H3   C10  C9   126.67  3.000
 3DC  H3   C10  C11  126.31  3.000
 3DC  C9   C10  C11  107.02  3.000
 3DC  H4   C12  N13  121.00  3.000
 3DC  H4   C12  C11  131.13  3.000
 3DC  N13  C12  C11  107.87  3.000
 3DC  C2   N3   C4   116.42  3.000
 3DC  H5   C1   C2   119.79  3.000
 3DC  H5   C1   C6   120.99  3.000
 3DC  C2   C1   C6   119.22  3.000
 3DC  H6   C2   C1   119.31  3.000
 3DC  H6   C2   N3   116.76  3.000
 3DC  C1   C2   N3   123.92  3.000
 3DC  H7   N7   C8   115.18  3.000
 3DC  H7   N7   C6   114.16  3.000
 3DC  C8   N7   C6   130.66  3.000
 3DC  N14  N13  C12  125.57  3.000
 3DC  N14  N13  C9   124.51  3.000
 3DC  C12  N13  C9   109.92  3.000
 3DC  C15  N14  N13  113.95  3.000
 3DC  H8   C15  N16  116.37  3.000
 3DC  H8   C15  N14  115.26  3.000
 3DC  N16  C15  N14  128.37  3.000
 3DC  C15  N16  C8   117.22  3.000
 3DC  C22  C17  C18  103.65  3.000
 3DC  C18  C17  C11  128.45  3.000
 3DC  C22  C17  C11  127.91  3.000
 3DC  H9   C18  N19  121.81  3.000
 3DC  H9   C18  C17  131.71  3.000
 3DC  N19  C18  C17  106.48  3.000
 3DC  H20  N19  N21  119.91  3.000
 3DC  H20  N19  C18  126.78  3.000
 3DC  N21  N19  C18  113.31  3.000
 3DC  C22  N21  N19  104.87  3.000
 3DC  H10  C22  N21  120.25  3.000
 3DC  H10  C22  C17  128.06  3.000
 3DC  N21  C22  C17  111.69  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
 3DC  CONST_01  C1   C2   N3   C4     0.00   0.0  0
 3DC  CONST_02  C1   C6   C5   C4     0.00   0.0  0
 3DC  CONST_03  C2   C1   C6   C5     0.00   0.0  0
 3DC  CONST_04  C2   N3   C4   C5     0.00   0.0  0
 3DC  CONST_05  N3   C2   C1   C6     0.00   0.0  0
 3DC  CONST_06  N3   C4   C5   C6     0.00   0.0  0
 3DC  CONST_07  N21  C22  C17  C11  180.00   0.0  0
 3DC  CONST_08  N19  C18  C17  C11  180.00   0.0  0
 3DC  CONST_09  C8   C9   C10  C11  180.00   0.0  0
 3DC  CONST_10  N13  C9   C10  C11    0.00   0.0  0
 3DC  CONST_11  C9   N13  C12  C11    0.00   0.0  0
 3DC  CONST_12  N14  N13  C12  C11  180.00   0.0  0
 3DC  CONST_13  C12  N13  C9   C8   180.00   0.0  0
 3DC  CONST_14  N14  N13  C9   C8     0.00   0.0  0
 3DC  CONST_15  N14  C15  N16  C8     0.00   0.0  0
 3DC  CONST_16  C17  C11  C10  C9   180.00   0.0  0
 3DC  CONST_17  C12  C11  C10  C9     0.00   0.0  0
 3DC  CONST_18  C15  N16  C8   C9     0.00   0.0  0
 3DC  CONST_19  C15  N14  N13  C9     0.00   0.0  0
 3DC  CONST_20  C22  C17  C11  C10    0.00   0.0  0
 3DC  CONST_21  C18  C17  C11  C10  180.00   0.0  0
 3DC  CONST_22  N13  C12  C11  C10    0.00   0.0  0
 3DC  CONST_23  N16  C8   C9   C10  180.00   0.0  0
 3DC  CONST_24  C12  N13  C9   C10    0.00   0.0  0
 3DC  CONST_25  N14  N13  C9   C10  180.00   0.0  0
 3DC  CONST_26  C22  C17  C11  C12  180.00   0.0  0
 3DC  CONST_27  C18  C17  C11  C12    0.00   0.0  0
 3DC  CONST_28  C15  N14  N13  C12  180.00   0.0  0
 3DC  CONST_29  N16  C8   C9   N13    0.00   0.0  0
 3DC  CONST_30  C17  C11  C12  N13  180.00   0.0  0
 3DC  CONST_31  N16  C15  N14  N13    0.00   0.0  0
 3DC  CONST_32  N19  N21  C22  C17    0.00   0.0  0
 3DC  CONST_33  N21  N19  C18  C17    0.00   0.0  0
 3DC  CONST_34  C22  N21  N19  C18    0.00   0.0  0
 3DC  CONST_35  N21  C22  C17  C18    0.00   0.0  0
 3DC  CONST_36  C22  C17  C18  N19    0.00   0.0  0
 3DC  CONST_37  N7   C6   C5   C4   180.00   0.0  0
 3DC  CONST_38  N7   C8   C9   C10    0.00   0.0  0
 3DC  CONST_39  N7   C6   C1   C2   180.00   0.0  0
 3DC  CONST_40  N13  C9   C8   N7   180.00   0.0  0
 3DC  CONST_41  C15  N16  C8   N7   180.00   0.0  0
 3DC  CONST_42  H6   C2   N3   C4   180.00   0.0  0
 3DC  CONST_43  H5   C1   C6   C5   180.00   0.0  0
 3DC  CONST_44  H1   C4   C5   C6   180.00   0.0  0
 3DC  CONST_45  H10  C22  C17  C11    0.00   0.0  0
 3DC  CONST_46  H9   C18  C17  C11    0.00   0.0  0
 3DC  CONST_47  H3   C10  C9   C8     0.00   0.0  0
 3DC  CONST_48  H8   C15  N16  C8   180.00   0.0  0
 3DC  CONST_49  H4   C12  N13  C9   180.00   0.0  0
 3DC  CONST_50  H2   C5   C4   N3   180.00   0.0  0
 3DC  CONST_51  H20  N19  C18  C17  180.00   0.0  0
 3DC  Var_01    C8   N7   C6   C5     1.95  30.0  2
 3DC  Var_02    C9   C8   N7   C6   179.62  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
 3DC  plan-1  C11  0.020
 3DC  plan-1  C17  0.020
 3DC  plan-1  C18  0.020
 3DC  plan-1  N19  0.020
 3DC  plan-1  N21  0.020
 3DC  plan-1  C22  0.020
 3DC  plan-1  H9   0.020
 3DC  plan-1  H20  0.020
 3DC  plan-1  H10  0.020
 3DC  plan-2  C4   0.020
 3DC  plan-2  C5   0.020
 3DC  plan-2  C6   0.020
 3DC  plan-2  N3   0.020
 3DC  plan-2  C1   0.020
 3DC  plan-2  C2   0.020
 3DC  plan-2  N7   0.020
 3DC  plan-2  H1   0.020
 3DC  plan-2  H2   0.020
 3DC  plan-2  H5   0.020
 3DC  plan-2  H6   0.020
 3DC  plan-3  C11  0.020
 3DC  plan-3  C8   0.020
 3DC  plan-3  C9   0.020
 3DC  plan-3  C10  0.020
 3DC  plan-3  C12  0.020
 3DC  plan-3  N7   0.020
 3DC  plan-3  N13  0.020
 3DC  plan-3  N14  0.020
 3DC  plan-3  C15  0.020
 3DC  plan-3  N16  0.020
 3DC  plan-3  C17  0.020
 3DC  plan-3  H3   0.020
 3DC  plan-3  H4   0.020
 3DC  plan-3  H8   0.020

