# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 12:28:14 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 3-azanylpyridine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cnccc1C(O)=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
 4SV  4SV  '3-azanylpyridine-4-carboxylic acid'  ligand  15  10  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4SV
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
 4SV  O2    O  O      0  -0.596   2.3255  -0.8357   0.0986
 4SV  C6    C  C      0   0.435   1.7288   0.2622   0.0075
 4SV  O1    O  OC    -1  -0.579   2.2635   1.3821  -0.0425
 4SV  C5    C  CR6    0  -0.098   0.2069   0.2267  -0.0281
 4SV  C1    C  CR6    0   0.214  -0.5428  -0.9652  -0.0932
 4SV  N1    N  NH2    0  -0.864   0.0217  -2.2008  -0.2265
 4SV  C4    C  CR16   0  -0.348  -0.5049   1.4206   0.0339
 4SV  C3    C  CR16   0  -0.114  -1.8873   1.4250   0.0486
 4SV  N2    N  N      0  -0.389  -2.5979   0.2994   0.0050
 4SV  C2    C  CR16   0  -0.163  -1.9461  -0.8437  -0.0649
 4SV  H4    H  HCR6   0   0.251   0.0367   2.3557   0.0811
 4SV  H11N  H  HNH2   0   0.387   1.0096  -2.2247  -0.0114
 4SV  H12N  H  HNH2   0   0.372  -0.5258  -2.9891   0.0760
 4SV  H2    H  HCR6   0   0.249  -2.5480  -1.7485  -0.1033
 4SV  H3    H  HCR6   0   0.243  -2.4415   2.3554   0.1014

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
 4SV  O2  C6    deloc     1.253  0.020  1.253
 4SV  C6  O1    deloc     1.242  0.020  1.242
 4SV  C6  C5    single    1.523  0.020  1.523
 4SV  C5  C1    aromatic  1.410  0.020  1.410
 4SV  C5  C4    aromatic  1.391  0.020  1.391
 4SV  C1  N1    single    1.365  0.020  1.365
 4SV  C1  C2    aromatic  1.409  0.020  1.409
 4SV  C4  C3    aromatic  1.383  0.020  1.383
 4SV  C3  N2    aromatic  1.332  0.020  1.332
 4SV  N2  C2    aromatic  1.318  0.020  1.318
 4SV  C4  H4    single    0.930  0.020  1.080
 4SV  N1  H11N  single    0.890  0.020  1.040
 4SV  N1  H12N  single    0.890  0.020  1.040
 4SV  C2  H2    single    0.930  0.020  1.080
 4SV  C3  H3    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
 4SV  C5    C6  O1    116.77  3.000
 4SV  C5    C6  O2    117.22  3.000
 4SV  O1    C6  O2    126.01  3.000
 4SV  C4    C5  C1    117.10  3.000
 4SV  C4    C5  C6    119.36  3.000
 4SV  C1    C5  C6    123.53  3.000
 4SV  C2    C1  N1    119.47  3.000
 4SV  C2    C1  C5    117.13  3.000
 4SV  N1    C1  C5    123.36  3.000
 4SV  H12N  N1  H11N  116.68  3.000
 4SV  H12N  N1  C1    117.05  3.000
 4SV  H11N  N1  C1    113.87  3.000
 4SV  H4    C4  C3    119.83  3.000
 4SV  H4    C4  C5    119.19  3.000
 4SV  C3    C4  C5    120.98  3.000
 4SV  H3    C3  N2    117.01  3.000
 4SV  H3    C3  C4    120.96  3.000
 4SV  N2    C3  C4    122.04  3.000
 4SV  C2    N2  C3    118.10  3.000
 4SV  H2    C2  N2    116.74  3.000
 4SV  H2    C2  C1    118.61  3.000
 4SV  N2    C2  C1    124.65  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
 4SV  CONST_01  N2  C2  C1  C5    0.00   0.0  0
 4SV  CONST_02  N2  C3  C4  C5    0.00   0.0  0
 4SV  CONST_03  C3  C4  C5  C1    0.00   0.0  0
 4SV  CONST_04  C3  N2  C2  C1    0.00   0.0  0
 4SV  CONST_05  C2  C1  C5  C4    0.00   0.0  0
 4SV  CONST_06  C2  N2  C3  C4    0.00   0.0  0
 4SV  CONST_07  C2  C1  C5  C6  180.00   0.0  0
 4SV  CONST_08  C3  C4  C5  C6  180.00   0.0  0
 4SV  CONST_09  C4  C5  C1  N1  180.00   0.0  0
 4SV  CONST_10  N2  C2  C1  N1  180.00   0.0  0
 4SV  CONST_11  H2  C2  C1  C5  180.00   0.0  0
 4SV  CONST_12  H3  C3  C4  C5  180.00   0.0  0
 4SV  CONST_13  H4  C4  C5  C1  180.00   0.0  0
 4SV  Var_01    C1  C5  C6  O2   -6.28  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
 4SV  plan-1  C6    0.020
 4SV  plan-1  C5    0.020
 4SV  plan-1  C1    0.020
 4SV  plan-1  N1    0.020
 4SV  plan-1  C4    0.020
 4SV  plan-1  C3    0.020
 4SV  plan-1  N2    0.020
 4SV  plan-1  C2    0.020
 4SV  plan-1  H4    0.020
 4SV  plan-1  H2    0.020
 4SV  plan-1  H3    0.020
 4SV  plan-2  C1    0.020
 4SV  plan-2  N1    0.020
 4SV  plan-2  H11N  0.020
 4SV  plan-2  H12N  0.020
 4SV  plan-3  O2    0.020
 4SV  plan-3  C6    0.020
 4SV  plan-3  O1    0.020
 4SV  plan-3  C5    0.020

