# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 00:00:08 2022
#   Inital geometry file: a 60 line input string
#   Ligand name: 6-(methylcarbamoyl)pyridine-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1cccc(n1)C(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
 LNS  LNS  "6-(methylcarbamoyl)pyridine-2-carboxylic acid"  ligand  20  13  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LNS
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
 LNS  N1  N  NH1    0  -0.632  44.5870   6.3966  88.7056
 LNS  C4  C  CR16   0  -0.302  47.4861   8.0410  87.1920
 LNS  C5  C  CR16   0  -0.143  47.7195   8.8816  86.1143
 LNS  C6  C  CR16   0  -0.312  46.6509   9.2915  85.3363
 LNS  C7  C  CR6    0   0.050  45.3649   8.8580  85.6589
 LNS  C8  C  C      0   0.387  44.1563   9.3087  84.8250
 LNS  C1  C  CH3    0  -0.513  44.1083   5.5022  89.7290
 LNS  C2  C  C      0   0.518  45.8741   6.7270  88.5818
 LNS  O1  O  O      0  -0.484  46.7567   6.3212  89.3276
 LNS  C3  C  CR6    0   0.107  46.1771   7.6509  87.4341
 LNS  N2  N  N      0  -0.443  45.1527   8.0516  86.6915
 LNS  O2  O  OC    -1  -0.579  43.0403   8.9392  85.2195
 LNS  O3  O  O      0  -0.580  44.4280  10.0074  83.8308
 LNS  H1  H  HNH1   0   0.403  43.9442   6.7832  88.0317
 LNS  H2  H  HCR6   0   0.267  48.2931   7.6966  87.8228
 LNS  H3  H  HCR6   0   0.269  48.7251   9.2100  85.8851
 LNS  H4  H  HCR6   0   0.262  46.8015   9.9421  84.4874
 LNS  H5  H  HCH3   0   0.250  43.0264   5.4403  89.6560
 LNS  H6  H  HCH3   0   0.237  44.5177   4.4973  89.6129
 LNS  H7  H  HCH3   0   0.238  44.3646   5.8600  90.7266

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
 LNS  O3  C8  deloc     1.245  0.020  1.245
 LNS  C8  O2  deloc     1.240  0.020  1.240
 LNS  C8  C7  single    1.536  0.020  1.536
 LNS  C6  C7  aromatic  1.395  0.020  1.395
 LNS  C6  C5  aromatic  1.384  0.020  1.384
 LNS  C7  N2  aromatic  1.327  0.020  1.327
 LNS  C5  C4  aromatic  1.387  0.020  1.387
 LNS  N2  C3  aromatic  1.327  0.020  1.327
 LNS  C4  C3  aromatic  1.387  0.020  1.387
 LNS  C3  C2  single    1.504  0.020  1.504
 LNS  C2  N1  single    1.335  0.020  1.335
 LNS  C2  O1  double    1.225  0.020  1.225
 LNS  N1  C1  single    1.441  0.020  1.441
 LNS  N1  H1  single    0.860  0.020  1.020
 LNS  C4  H2  single    0.930  0.020  1.080
 LNS  C5  H3  single    0.930  0.020  1.080
 LNS  C6  H4  single    0.930  0.020  1.080
 LNS  C1  H5  single    0.970  0.020  1.090
 LNS  C1  H6  single    0.970  0.020  1.090
 LNS  C1  H7  single    0.970  0.020  1.090

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
 LNS  H1  N1  C2  117.25  3.000
 LNS  H1  N1  C1  120.06  3.000
 LNS  C2  N1  C1  122.68  3.000
 LNS  H2  C4  C3  120.88  3.000
 LNS  H2  C4  C5  121.41  3.000
 LNS  C3  C4  C5  117.71  3.000
 LNS  H3  C5  C6  120.56  3.000
 LNS  H3  C5  C4  120.33  3.000
 LNS  C6  C5  C4  119.11  3.000
 LNS  H4  C6  C7  119.83  3.000
 LNS  H4  C6  C5  120.84  3.000
 LNS  C7  C6  C5  119.33  3.000
 LNS  N2  C7  C8  118.35  3.000
 LNS  N2  C7  C6  121.07  3.000
 LNS  C8  C7  C6  120.58  3.000
 LNS  O3  C8  O2  128.14  3.000
 LNS  O2  C8  C7  116.62  3.000
 LNS  O3  C8  C7  115.24  3.000
 LNS  H7  C1  H6  108.14  3.000
 LNS  H7  C1  H5  108.31  3.000
 LNS  H6  C1  H5  108.31  3.000
 LNS  H7  C1  N1  111.59  3.000
 LNS  H6  C1  N1  111.81  3.000
 LNS  H5  C1  N1  108.58  3.000
 LNS  C3  C2  O1  121.53  3.000
 LNS  O1  C2  N1  123.82  3.000
 LNS  C3  C2  N1  114.65  3.000
 LNS  N2  C3  C2  117.19  3.000
 LNS  C2  C3  C4  119.73  3.000
 LNS  N2  C3  C4  123.08  3.000
 LNS  C3  N2  C7  119.69  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
 LNS  CONST_01  C7  C6  C5  C4     0.00   0.0  0
 LNS  CONST_02  C7  N2  C3  C4     0.00   0.0  0
 LNS  CONST_03  N2  C7  C6  C5     0.00   0.0  0
 LNS  CONST_04  N2  C3  C4  C5     0.00   0.0  0
 LNS  CONST_05  C3  N2  C7  C6     0.00   0.0  0
 LNS  CONST_06  C3  C4  C5  C6     0.00   0.0  0
 LNS  CONST_07  C8  C7  C6  C5   180.00   0.0  0
 LNS  CONST_08  C2  C3  C4  C5   180.00   0.0  0
 LNS  CONST_09  C2  C3  N2  C7   180.00   0.0  0
 LNS  CONST_10  C3  N2  C7  C8   180.00   0.0  0
 LNS  CONST_11  H4  C6  C5  C4   180.00   0.0  0
 LNS  CONST_12  H2  C4  C5  C6   180.00   0.0  0
 LNS  CONST_13  H3  C5  C6  C7   180.00   0.0  0
 LNS  CONST_14  H3  C5  C4  C3   180.00   0.0  0
 LNS  CONST_15  H4  C6  C7  N2   180.00   0.0  0
 LNS  CONST_16  H2  C4  C3  N2   180.00   0.0  0
 LNS  CONST_17  C3  C2  N1  C1   180.00   0.0  0
 LNS  CONST_18  H1  N1  C2  C3     0.00   0.0  0
 LNS  CONST_19  O1  C2  N1  C1     0.00   0.0  0
 LNS  CONST_20  H1  N1  C2  O1   180.00   0.0  0
 LNS  Var_01    N2  C3  C2  N1     1.04  30.0  2
 LNS  Var_02    C4  C3  C2  N1  -178.73  30.0  2
 LNS  Var_03    O1  C2  C3  C4     1.10  30.0  2
 LNS  Var_04    O3  C8  C7  C6     3.70  30.0  3
 LNS  Var_05    O2  C8  C7  C6  -176.18  30.0  3
 LNS  Var_06    N2  C3  C2  O1  -179.13  30.0  2
 LNS  Var_07    O3  C8  C7  N2  -176.46  30.0  3
 LNS  Var_08    O2  C8  C7  N2     3.65  30.0  3
 LNS  Var_09    H5  C1  N1  C2   176.71  30.0  3
 LNS  Var_10    H6  C1  N1  C2   -63.86  30.0  3
 LNS  Var_11    H7  C1  N1  C2    57.40  30.0  3

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
 LNS  plan-1  C4  0.020
 LNS  plan-1  C5  0.020
 LNS  plan-1  C6  0.020
 LNS  plan-1  C7  0.020
 LNS  plan-1  C8  0.020
 LNS  plan-1  C2  0.020
 LNS  plan-1  C3  0.020
 LNS  plan-1  N2  0.020
 LNS  plan-1  H2  0.020
 LNS  plan-1  H3  0.020
 LNS  plan-1  H4  0.020
 LNS  plan-2  N1  0.020
 LNS  plan-2  C1  0.020
 LNS  plan-2  C2  0.020
 LNS  plan-2  O1  0.020
 LNS  plan-2  C3  0.020
 LNS  plan-2  H1  0.020
 LNS  plan-3  C7  0.020
 LNS  plan-3  C8  0.020
 LNS  plan-3  O2  0.020
 LNS  plan-3  O3  0.020

