# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 04:27:55 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 5-amino-3-(furan-2-yl)-1H-1,2,4-triazole-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)n1nc(nc1N)c2occc2
#
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
 9MJ  9MJ  5-amino-3-(furan-2-yl)-1H-1,2,4-triazole-1-carboxamide  ligand  21  14  .  2022-07-24  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_9MJ
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
 9MJ  C     C  C     0   0.712   2.7238  -0.8013  -0.0097
 9MJ  N     N  NH2   0  -0.820   2.5591  -2.1221  -0.0066
 9MJ  O     O  O     0  -0.500   3.7899  -0.2112  -0.0148
 9MJ  C1    C  CR5   0   0.303  -0.5199   0.3130  -0.0033
 9MJ  N1    N  NR5   0  -0.429   1.5216  -0.0778  -0.0054
 9MJ  O1    O  O     0  -0.407  -2.4569  -1.0959   0.0089
 9MJ  C2    C  CR5   0   0.686   1.3421   1.2793  -0.0108
 9MJ  N2    N  N     0  -0.323   0.3063  -0.6953  -0.0010
 9MJ  C3    C  CR5   0   0.346  -1.9539   0.1554   0.0004
 9MJ  N3    N  N     0  -0.529   0.0525   1.5418  -0.0097
 9MJ  C4    C  CR15  0   0.002  -3.7985  -0.9893   0.0097
 9MJ  N4    N  NH2   0  -0.858   2.3202   2.1788  -0.0159
 9MJ  C5    C  CR15  0  -0.329  -4.1704   0.3137   0.0015
 9MJ  C6    C  CR15  0  -0.359  -2.9619   1.0665  -0.0049
 9MJ  HN    H  HNH2  0   0.420   3.3702  -2.7162  -0.0126
 9MJ  HNA   H  HNH2  0   0.425   1.6464  -2.5459  -0.0064
 9MJ  H4    H  HCR5  0   0.284  -4.3558  -1.9118   0.0194
 9MJ  HN4   H  HNH2  0   0.423   3.2851   1.8996  -0.0212
 9MJ  HN4A  H  HNH2  0   0.414   2.0829   3.1551  -0.0215
 9MJ  H5    H  HCR5  0   0.271  -5.1793   0.6920   0.0003
 9MJ  H6    H  HCR5  0   0.268  -2.8544   2.1386  -0.0127

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
 9MJ  C   N     single    1.331  0.020  1.331
 9MJ  C   O     double    1.219  0.020  1.219
 9MJ  C   N1    single    1.403  0.020  1.403
 9MJ  C1  N2    aromatic  1.304  0.020  1.304
 9MJ  C1  C3    single    1.443  0.020  1.443
 9MJ  C1  N3    aromatic  1.356  0.020  1.356
 9MJ  N1  C2    aromatic  1.369  0.020  1.369
 9MJ  N1  N2    aromatic  1.363  0.020  1.363
 9MJ  O1  C3    aromatic  1.349  0.020  1.349
 9MJ  O1  C4    aromatic  1.346  0.020  1.346
 9MJ  C2  N3    aromatic  1.316  0.020  1.316
 9MJ  C2  N4    single    1.329  0.020  1.329
 9MJ  C3  C6    aromatic  1.359  0.020  1.359
 9MJ  C4  C5    aromatic  1.355  0.020  1.355
 9MJ  C5  C6    aromatic  1.424  0.020  1.424
 9MJ  N   HN    single    0.860  0.020  1.020
 9MJ  N   HNA   single    0.860  0.020  1.020
 9MJ  C4  H4    single    0.930  0.020  1.080
 9MJ  N4  HN4   single    0.860  0.020  1.020
 9MJ  N4  HN4A  single    0.860  0.020  1.020
 9MJ  C5  H5    single    0.930  0.020  1.080
 9MJ  C6  H6    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
 9MJ  N1    C   O    119.99  3.000
 9MJ  N1    C   N    113.94  3.000
 9MJ  O     C   N    126.07  3.000
 9MJ  HNA   N   HN   118.87  3.000
 9MJ  HNA   N   C    122.01  3.000
 9MJ  HN    N   C    119.12  3.000
 9MJ  N3    C1  C3   121.25  3.000
 9MJ  N3    C1  N2   115.69  3.000
 9MJ  C3    C1  N2   123.06  3.000
 9MJ  N2    N1  C2   109.40  3.000
 9MJ  N2    N1  C    122.02  3.000
 9MJ  C2    N1  C    128.58  3.000
 9MJ  C4    O1  C3   107.36  3.000
 9MJ  N4    C2  N3   125.89  3.000
 9MJ  N4    C2  N1   125.07  3.000
 9MJ  N3    C2  N1   109.04  3.000
 9MJ  N1    N2  C1   102.40  3.000
 9MJ  C6    C3  O1   110.21  3.000
 9MJ  C6    C3  C1   131.62  3.000
 9MJ  O1    C3  C1   118.17  3.000
 9MJ  C2    N3  C1   103.47  3.000
 9MJ  H4    C4  C5   132.94  3.000
 9MJ  H4    C4  O1   116.59  3.000
 9MJ  C5    C4  O1   110.47  3.000
 9MJ  HN4A  N4  HN4  119.80  3.000
 9MJ  HN4A  N4  C2   118.94  3.000
 9MJ  HN4   N4  C2   121.25  3.000
 9MJ  H5    C5  C6   127.52  3.000
 9MJ  H5    C5  C4   126.49  3.000
 9MJ  C6    C5  C4   105.99  3.000
 9MJ  H6    C6  C5   127.65  3.000
 9MJ  H6    C6  C3   126.39  3.000
 9MJ  C5    C6  C3   105.97  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
 9MJ  CONST_01  C2    N1  N2  C1    0.00  0.0  0
 9MJ  CONST_02  C4    O1  C3  C1  180.00  0.0  0
 9MJ  CONST_03  C5    C6  C3  C1  180.00  0.0  0
 9MJ  CONST_04  N1    C2  N3  C1    0.00  0.0  0
 9MJ  CONST_05  C3    C1  N2  N1  180.00  0.0  0
 9MJ  CONST_06  N3    C1  N2  N1    0.00  0.0  0
 9MJ  CONST_07  N2    C1  C3  O1    0.00  0.0  0
 9MJ  CONST_08  N3    C1  C3  O1  180.00  0.0  0
 9MJ  CONST_09  C5    C6  C3  O1    0.00  0.0  0
 9MJ  CONST_10  C6    C5  C4  O1    0.00  0.0  0
 9MJ  CONST_11  N2    C1  N3  C2    0.00  0.0  0
 9MJ  CONST_12  C3    C1  N3  C2  180.00  0.0  0
 9MJ  CONST_13  C6    C3  C1  N2  180.00  0.0  0
 9MJ  CONST_14  N3    C2  N1  N2    0.00  0.0  0
 9MJ  CONST_15  C5    C4  O1  C3    0.00  0.0  0
 9MJ  CONST_16  C4    C5  C6  C3    0.00  0.0  0
 9MJ  CONST_17  C6    C3  C1  N3    0.00  0.0  0
 9MJ  CONST_18  C6    C3  O1  C4    0.00  0.0  0
 9MJ  CONST_19  N3    C2  N1  C   180.00  0.0  0
 9MJ  CONST_20  C1    N2  N1  C   180.00  0.0  0
 9MJ  CONST_21  N4    C2  N3  C1  180.00  0.0  0
 9MJ  CONST_22  N4    C2  N1  N2  180.00  0.0  0
 9MJ  CONST_23  H6    C6  C3  C1    0.00  0.0  0
 9MJ  CONST_24  H5    C5  C4  O1  180.00  0.0  0
 9MJ  CONST_25  H4    C4  O1  C3  180.00  0.0  0
 9MJ  CONST_26  C2    N1  C   O     0.00  0.0  0
 9MJ  CONST_27  N2    N1  C   O   180.00  0.0  0
 9MJ  CONST_28  C2    N1  C   N   180.00  0.0  0
 9MJ  CONST_29  N2    N1  C   N     0.00  0.0  0
 9MJ  CONST_30  HN4   N4  C2  N1    0.00  0.0  0
 9MJ  CONST_31  HN4A  N4  C2  N1  180.00  0.0  0
 9MJ  CONST_32  HN    N   C   N1  180.00  0.0  0
 9MJ  CONST_33  HNA   N   C   N1    0.00  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
 9MJ  plan-1  C1    0.020
 9MJ  plan-1  O1    0.020
 9MJ  plan-1  C3    0.020
 9MJ  plan-1  C4    0.020
 9MJ  plan-1  C5    0.020
 9MJ  plan-1  C6    0.020
 9MJ  plan-1  H4    0.020
 9MJ  plan-1  H5    0.020
 9MJ  plan-1  H6    0.020
 9MJ  plan-2  C     0.020
 9MJ  plan-2  N     0.020
 9MJ  plan-2  O     0.020
 9MJ  plan-2  C1    0.020
 9MJ  plan-2  N1    0.020
 9MJ  plan-2  C2    0.020
 9MJ  plan-2  N2    0.020
 9MJ  plan-2  C3    0.020
 9MJ  plan-2  N3    0.020
 9MJ  plan-2  N4    0.020
 9MJ  plan-2  HN    0.020
 9MJ  plan-2  HNA   0.020
 9MJ  plan-3  C2    0.020
 9MJ  plan-3  N4    0.020
 9MJ  plan-3  HN4   0.020
 9MJ  plan-3  HN4A  0.020

