# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 02:04:54 2022
#   Inital geometry file: a 75 line input string
#   Ligand name: 4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N#Cc1cc(ccn1)c2n[nH]c(n2)c3ccncc3
#
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
 FYX  FYX  4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carbonitrile  ligand  27  19  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FYX
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
 FYX  CPO  C  CR16  0  -0.361  -1.1582   0.1477   3.5210
 FYX  CPR  C  CR16  0  -0.051  -1.4160   0.1727   4.8811
 FYX  NPS  N  N     0  -0.399  -0.4766   0.0343   5.8100
 FYX  CPT  C  CR16  0  -0.053   0.7730  -0.1364   5.3978
 FYX  CPQ  C  CR16  0  -0.361   1.1425  -0.1763   4.0624
 FYX  CPP  C  CR6   0   0.101   0.1542  -0.0311   3.0946
 FYX  CPM  C  CR5   0   0.539   0.4476  -0.0618   1.6659
 FYX  NPJ  N  N     0  -0.471  -0.4379   0.0243   0.6971
 FYX  NPN  N  NR15  0  -0.489   1.6691  -0.1811   1.1244
 FYX  NPL  N  N     0  -0.240   1.5993  -0.1748  -0.1969
 FYX  CPK  C  CR5   0   0.343   0.3078  -0.0490  -0.4216
 FYX  CPH  C  CR6   0   0.122  -0.2549   0.0048  -1.7674
 FYX  CPG  C  CR16  0  -0.315   0.5655  -0.0401  -2.8922
 FYX  CPI  C  CR16  0  -0.352  -1.6256   0.1026  -1.9655
 FYX  CPF  C  CR16  0  -0.053  -2.1196   0.1501  -3.2632
 FYX  NPE  N  N     0  -0.406  -1.3515   0.1078  -4.3387
 FYX  CPD  C  CR6   0   0.211  -0.0400   0.0150  -4.1358
 FYX  CPB  C  CSP   0   0.061   0.7750  -0.0288  -5.3204
 FYX  NPC  N  NS    0  -0.233   1.4303  -0.0680  -6.2654
 FYX  HPO  H  HCR6  0   0.278  -1.9639   0.2646   2.8101
 FYX  HPR  H  HCR6  0   0.274  -2.4316   0.3117   5.2332
 FYX  HPT  H  HCR6  0   0.276   1.5292  -0.2496   6.1656
 FYX  HPQ  H  HCR6  0   0.269   2.1848  -0.3222   3.8129
 FYX  HPN  H  HNR5  0   0.444   2.5669  -0.2674   1.5791
 FYX  HPG  H  HCR6  0   0.296   1.6407  -0.1138  -2.8068
 FYX  HPI  H  HCR6  0   0.284  -2.3082   0.1409  -1.1286
 FYX  HPF  H  HCR6  0   0.287  -3.1866   0.2246  -3.4330

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
 FYX  CPO  CPR  aromatic  1.385  0.020  1.385
 FYX  CPO  CPP  aromatic  1.391  0.020  1.391
 FYX  CPO  HPO  single    0.930  0.020  1.080
 FYX  CPR  NPS  aromatic  1.328  0.020  1.328
 FYX  CPR  HPR  single    0.930  0.020  1.080
 FYX  NPS  CPT  aromatic  1.327  0.020  1.327
 FYX  CPT  CPQ  aromatic  1.386  0.020  1.386
 FYX  CPT  HPT  single    0.930  0.020  1.080
 FYX  CPQ  CPP  aromatic  1.391  0.020  1.391
 FYX  CPQ  HPQ  single    0.930  0.020  1.080
 FYX  CPP  CPM  single    1.459  0.020  1.459
 FYX  CPM  NPJ  aromatic  1.315  0.020  1.315
 FYX  CPM  NPN  aromatic  1.341  0.020  1.341
 FYX  NPJ  CPK  aromatic  1.346  0.020  1.346
 FYX  NPN  NPL  aromatic  1.323  0.020  1.323
 FYX  NPN  HPN  single    0.860  0.020  1.020
 FYX  NPL  CPK  aromatic  1.317  0.020  1.317
 FYX  CPK  CPH  single    1.460  0.020  1.460
 FYX  CPH  CPG  aromatic  1.393  0.020  1.393
 FYX  CPH  CPI  aromatic  1.388  0.020  1.388
 FYX  CPG  CPD  aromatic  1.384  0.020  1.384
 FYX  CPG  HPG  single    0.930  0.020  1.080
 FYX  CPI  CPF  aromatic  1.389  0.020  1.389
 FYX  CPI  HPI  single    0.930  0.020  1.080
 FYX  CPF  NPE  aromatic  1.322  0.020  1.322
 FYX  CPF  HPF  single    0.930  0.020  1.080
 FYX  NPE  CPD  aromatic  1.330  0.020  1.330
 FYX  CPD  CPB  single    1.439  0.020  1.439
 FYX  CPB  NPC  triple    1.151  0.020  1.151

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
 FYX  HPO  CPO  CPP  121.03  3.000
 FYX  HPO  CPO  CPR  120.35  3.000
 FYX  CPP  CPO  CPR  118.62  3.000
 FYX  HPR  CPR  NPS  116.67  3.000
 FYX  HPR  CPR  CPO  119.73  3.000
 FYX  NPS  CPR  CPO  123.60  3.000
 FYX  CPT  NPS  CPR  117.53  3.000
 FYX  HPT  CPT  CPQ  119.58  3.000
 FYX  HPT  CPT  NPS  116.78  3.000
 FYX  CPQ  CPT  NPS  123.64  3.000
 FYX  HPQ  CPQ  CPP  122.57  3.000
 FYX  HPQ  CPQ  CPT  118.88  3.000
 FYX  CPP  CPQ  CPT  118.55  3.000
 FYX  CPM  CPP  CPQ  122.44  3.000
 FYX  CPM  CPP  CPO  119.50  3.000
 FYX  CPQ  CPP  CPO  118.06  3.000
 FYX  NPN  CPM  NPJ  108.75  3.000
 FYX  NPN  CPM  CPP  125.47  3.000
 FYX  NPJ  CPM  CPP  125.77  3.000
 FYX  CPK  NPJ  CPM  103.63  3.000
 FYX  HPN  NPN  NPL  119.79  3.000
 FYX  HPN  NPN  CPM  129.44  3.000
 FYX  NPL  NPN  CPM  110.77  3.000
 FYX  CPK  NPL  NPN  102.86  3.000
 FYX  CPH  CPK  NPL  122.61  3.000
 FYX  CPH  CPK  NPJ  123.40  3.000
 FYX  NPL  CPK  NPJ  113.99  3.000
 FYX  CPI  CPH  CPG  117.94  3.000
 FYX  CPI  CPH  CPK  120.98  3.000
 FYX  CPG  CPH  CPK  121.08  3.000
 FYX  HPG  CPG  CPD  120.57  3.000
 FYX  HPG  CPG  CPH  121.61  3.000
 FYX  CPD  CPG  CPH  117.81  3.000
 FYX  HPI  CPI  CPF  119.83  3.000
 FYX  HPI  CPI  CPH  121.04  3.000
 FYX  CPF  CPI  CPH  119.13  3.000
 FYX  HPF  CPF  NPE  116.55  3.000
 FYX  HPF  CPF  CPI  119.94  3.000
 FYX  NPE  CPF  CPI  123.51  3.000
 FYX  CPD  NPE  CPF  116.79  3.000
 FYX  CPB  CPD  NPE  115.79  3.000
 FYX  CPB  CPD  CPG  119.39  3.000
 FYX  NPE  CPD  CPG  124.82  3.000
 FYX  NPC  CPB  CPD  180.00  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
 FYX  CONST_01  CPT  NPS  CPR  CPO    0.00  0.0  0
 FYX  CONST_02  CPT  CPQ  CPP  CPO    0.00  0.0  0
 FYX  CONST_03  NPJ  CPM  CPP  CPO    0.00  0.0  0
 FYX  CONST_04  NPN  CPM  CPP  CPO  180.00  0.0  0
 FYX  CONST_05  CPQ  CPP  CPO  CPR    0.00  0.0  0
 FYX  CONST_06  CPM  CPP  CPO  CPR  180.00  0.0  0
 FYX  CONST_07  CPQ  CPT  NPS  CPR    0.00  0.0  0
 FYX  CONST_08  CPP  CPO  CPR  NPS    0.00  0.0  0
 FYX  CONST_09  CPP  CPQ  CPT  NPS    0.00  0.0  0
 FYX  CONST_10  CPM  CPP  CPQ  CPT  180.00  0.0  0
 FYX  CONST_11  NPJ  CPM  CPP  CPQ  180.00  0.0  0
 FYX  CONST_12  NPN  CPM  CPP  CPQ    0.00  0.0  0
 FYX  CONST_13  CPK  NPJ  CPM  CPP  180.00  0.0  0
 FYX  CONST_14  NPL  NPN  CPM  CPP  180.00  0.0  0
 FYX  CONST_15  NPL  CPK  NPJ  CPM    0.00  0.0  0
 FYX  CONST_16  CPH  CPK  NPJ  CPM  180.00  0.0  0
 FYX  CONST_17  CPK  NPL  NPN  CPM    0.00  0.0  0
 FYX  CONST_18  NPL  NPN  CPM  NPJ    0.00  0.0  0
 FYX  CONST_19  NPN  NPL  CPK  NPJ    0.00  0.0  0
 FYX  CONST_20  CPG  CPH  CPK  NPJ  180.00  0.0  0
 FYX  CONST_21  CPI  CPH  CPK  NPJ    0.00  0.0  0
 FYX  CONST_22  CPK  NPJ  CPM  NPN    0.00  0.0  0
 FYX  CONST_23  CPH  CPK  NPL  NPN  180.00  0.0  0
 FYX  CONST_24  CPG  CPH  CPK  NPL    0.00  0.0  0
 FYX  CONST_25  CPI  CPH  CPK  NPL  180.00  0.0  0
 FYX  CONST_26  CPD  CPG  CPH  CPK  180.00  0.0  0
 FYX  CONST_27  CPF  CPI  CPH  CPK  180.00  0.0  0
 FYX  CONST_28  NPE  CPD  CPG  CPH    0.00  0.0  0
 FYX  CONST_29  NPE  CPF  CPI  CPH    0.00  0.0  0
 FYX  CONST_30  CPF  CPI  CPH  CPG    0.00  0.0  0
 FYX  CONST_31  CPF  NPE  CPD  CPG    0.00  0.0  0
 FYX  CONST_32  CPD  CPG  CPH  CPI    0.00  0.0  0
 FYX  CONST_33  CPD  NPE  CPF  CPI    0.00  0.0  0
 FYX  CONST_34  CPB  CPD  CPG  CPH  180.00  0.0  0
 FYX  CONST_35  CPB  CPD  NPE  CPF  180.00  0.0  0
 FYX  CONST_36  HPQ  CPQ  CPP  CPO  180.00  0.0  0
 FYX  CONST_37  HPT  CPT  NPS  CPR  180.00  0.0  0
 FYX  CONST_38  HPO  CPO  CPR  NPS  180.00  0.0  0
 FYX  CONST_39  HPR  CPR  NPS  CPT  180.00  0.0  0
 FYX  CONST_40  HPN  NPN  CPM  CPP    0.00  0.0  0
 FYX  CONST_41  HPG  CPG  CPH  CPK    0.00  0.0  0
 FYX  CONST_42  HPI  CPI  CPH  CPK    0.00  0.0  0
 FYX  CONST_43  HPF  CPF  CPI  CPH  180.00  0.0  0

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
 FYX  plan-1  CPP  0.020
 FYX  plan-1  CPM  0.020
 FYX  plan-1  NPJ  0.020
 FYX  plan-1  NPN  0.020
 FYX  plan-1  NPL  0.020
 FYX  plan-1  CPK  0.020
 FYX  plan-1  CPH  0.020
 FYX  plan-1  HPN  0.020
 FYX  plan-2  CPO  0.020
 FYX  plan-2  CPR  0.020
 FYX  plan-2  NPS  0.020
 FYX  plan-2  CPT  0.020
 FYX  plan-2  CPQ  0.020
 FYX  plan-2  CPP  0.020
 FYX  plan-2  CPM  0.020
 FYX  plan-2  HPO  0.020
 FYX  plan-2  HPR  0.020
 FYX  plan-2  HPT  0.020
 FYX  plan-2  HPQ  0.020
 FYX  plan-3  CPK  0.020
 FYX  plan-3  CPH  0.020
 FYX  plan-3  CPG  0.020
 FYX  plan-3  CPI  0.020
 FYX  plan-3  CPF  0.020
 FYX  plan-3  NPE  0.020
 FYX  plan-3  CPD  0.020
 FYX  plan-3  CPB  0.020
 FYX  plan-3  NPC  0.020
 FYX  plan-3  HPG  0.020
 FYX  plan-3  HPI  0.020
 FYX  plan-3  HPF  0.020

