# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 10:02:32 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 2-(5-azanyl-2-oxidanyl-phenyl)pyridine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(O)c(c1)c2cc(ccn2)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
 KCH  KCH  '2-(5-azanyl-2-oxidanyl-phenyl)pyridine-4-carboxylic acid'  ligand  27  17  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KCH
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
 KCH  N01   N  NH2   0  -0.891   3.5011   2.7368  -0.3438
 KCH  C02   C  CR6   0   0.302   3.0895   1.4328  -0.1264
 KCH  C03   C  CR16  0  -0.314   4.0126   0.4330   0.2007
 KCH  C04   C  CR16  0  -0.445   3.5916  -0.8533   0.4766
 KCH  C05   C  CR6   0   0.347   2.2406  -1.2046   0.4323
 KCH  C06   C  CR6   0   0.047   1.3012  -0.2224   0.0929
 KCH  C07   C  CR16  0  -0.409   1.7467   1.0754  -0.1782
 KCH  C08   C  CR6   0   0.170  -0.1354  -0.5445  -0.0270
 KCH  C09   C  CR16  0  -0.337  -1.1281   0.4315   0.0707
 KCH  C10   C  CR6   0   0.001  -2.4558   0.0735  -0.0952
 KCH  C11   C  CR16  0  -0.334  -2.7712  -1.2629  -0.3254
 KCH  C12   C  CR16  0  -0.048  -1.7275  -2.1700  -0.3759
 KCH  N13   N  N     0  -0.428  -0.4577  -1.8234  -0.2357
 KCH  C14   C  C     0   0.514  -3.4966   1.1445  -0.0067
 KCH  O15   O  O     0  -0.382  -3.2480   2.2732   0.3359
 KCH  O16   O  OH1   0  -0.533  -4.7236   0.6725  -0.1421
 KCH  O17   O  OH1   0  -0.512   1.9156  -2.4904   0.6799
 KCH  H011  H  HNH2  0   0.373   4.4232   2.8390  -0.7347
 KCH  H012  H  HNH2  0   0.381   2.8308   3.3323  -0.8036
 KCH  H03   H  HCR6  0   0.256   5.0705   0.6647   0.2497
 KCH  H07   H  HCR6  0   0.250   1.0278   1.8353  -0.4635
 KCH  H04   H  HCR6  0   0.209   4.3136  -1.6089   0.7471
 KCH  H17   H  HOH1  0   0.502   0.9774  -2.6189   0.4165
 KCH  H09   H  HCR6  0   0.265  -0.8804   1.4631   0.2725
 KCH  H11   H  HCR6  0   0.237  -3.7891  -1.6128  -0.4495
 KCH  H12   H  HCR6  0   0.272  -1.9268  -3.2214  -0.5387
 KCH  H16   H  HOH1  0   0.511  -5.3718   1.3726   0.0074

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
 KCH  N01  C02   single    1.385  0.020  1.385
 KCH  C02  C03   aromatic  1.400  0.020  1.400
 KCH  C02  C07   aromatic  1.391  0.020  1.391
 KCH  C03  C04   aromatic  1.381  0.020  1.381
 KCH  C04  C05   aromatic  1.397  0.020  1.397
 KCH  C05  C06   aromatic  1.401  0.020  1.401
 KCH  C05  O17   single    1.349  0.020  1.349
 KCH  C06  C07   aromatic  1.399  0.020  1.399
 KCH  C06  C08   single    1.477  0.020  1.477
 KCH  C08  C09   aromatic  1.396  0.020  1.396
 KCH  C08  N13   aromatic  1.335  0.020  1.335
 KCH  C09  C10   aromatic  1.385  0.020  1.385
 KCH  C10  C11   aromatic  1.392  0.020  1.392
 KCH  C10  C14   single    1.496  0.020  1.496
 KCH  C11  C12   aromatic  1.384  0.020  1.384
 KCH  C12  N13   aromatic  1.324  0.020  1.324
 KCH  C14  O15   double    1.205  0.020  1.205
 KCH  C14  O16   single    1.322  0.020  1.322
 KCH  N01  H011  single    0.890  0.020  1.040
 KCH  N01  H012  single    0.890  0.020  1.040
 KCH  C03  H03   single    0.930  0.020  1.080
 KCH  C07  H07   single    0.930  0.020  1.080
 KCH  C04  H04   single    0.930  0.020  1.080
 KCH  O17  H17   single    0.850  0.020  0.980
 KCH  C09  H09   single    0.930  0.020  1.080
 KCH  C11  H11   single    0.930  0.020  1.080
 KCH  C12  H12   single    0.930  0.020  1.080
 KCH  O16  H16   single    0.850  0.020  0.980

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
 KCH  H012  N01  H011  111.85  3.000
 KCH  H012  N01  C02   115.50  3.000
 KCH  H011  N01  C02   115.40  3.000
 KCH  C07   C02  C03   117.52  3.000
 KCH  C07   C02  N01   121.55  3.000
 KCH  C03   C02  N01   120.89  3.000
 KCH  H03   C03  C04   119.17  3.000
 KCH  H03   C03  C02   120.10  3.000
 KCH  C04   C03  C02   120.73  3.000
 KCH  H04   C04  C05   118.61  3.000
 KCH  H04   C04  C03   119.87  3.000
 KCH  C05   C04  C03   121.51  3.000
 KCH  O17   C05  C06   123.45  3.000
 KCH  O17   C05  C04   117.83  3.000
 KCH  C06   C05  C04   118.69  3.000
 KCH  C08   C06  C07   119.76  3.000
 KCH  C08   C06  C05   121.26  3.000
 KCH  C07   C06  C05   118.95  3.000
 KCH  H07   C07  C06   119.35  3.000
 KCH  H07   C07  C02   118.03  3.000
 KCH  C06   C07  C02   122.61  3.000
 KCH  N13   C08  C09   120.60  3.000
 KCH  N13   C08  C06   117.15  3.000
 KCH  C09   C08  C06   122.25  3.000
 KCH  H09   C09  C10   119.29  3.000
 KCH  H09   C09  C08   121.20  3.000
 KCH  C10   C09  C08   119.52  3.000
 KCH  C14   C10  C11   122.64  3.000
 KCH  C14   C10  C09   118.34  3.000
 KCH  C11   C10  C09   119.02  3.000
 KCH  H11   C11  C12   119.52  3.000
 KCH  H11   C11  C10   122.80  3.000
 KCH  C12   C11  C10   117.67  3.000
 KCH  H12   C12  N13   116.55  3.000
 KCH  H12   C12  C11   120.22  3.000
 KCH  N13   C12  C11   123.23  3.000
 KCH  C12   N13  C08   119.93  3.000
 KCH  O16   C14  O15   123.71  3.000
 KCH  O16   C14  C10   112.59  3.000
 KCH  O15   C14  C10   122.93  3.000
 KCH  H16   O16  C14   110.39  3.000
 KCH  H17   O17  C05   107.78  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
 KCH  CONST_01  C05  C04  C03  C02    0.00   0.0  0
 KCH  CONST_02  C05  C06  C07  C02    0.00   0.0  0
 KCH  CONST_03  C08  C06  C07  C02  180.00   0.0  0
 KCH  CONST_04  C06  C07  C02  C03    0.00   0.0  0
 KCH  CONST_05  C06  C05  C04  C03    0.00   0.0  0
 KCH  CONST_06  C07  C02  C03  C04    0.00   0.0  0
 KCH  CONST_07  C07  C06  C05  C04    0.00   0.0  0
 KCH  CONST_08  C08  C06  C05  C04  180.00   0.0  0
 KCH  CONST_11  C10  C09  C08  C06  180.00   0.0  0
 KCH  CONST_12  C12  N13  C08  C06  180.00   0.0  0
 KCH  CONST_15  C11  C10  C09  C08    0.00   0.0  0
 KCH  CONST_16  C11  C12  N13  C08    0.00   0.0  0
 KCH  CONST_17  C12  N13  C08  C09    0.00   0.0  0
 KCH  CONST_18  C12  C11  C10  C09    0.00   0.0  0
 KCH  CONST_19  N13  C08  C09  C10    0.00   0.0  0
 KCH  CONST_20  N13  C12  C11  C10    0.00   0.0  0
 KCH  CONST_21  C04  C03  C02  N01  180.00   0.0  0
 KCH  CONST_22  C06  C07  C02  N01  180.00   0.0  0
 KCH  CONST_23  O17  C05  C04  C03  180.00   0.0  0
 KCH  CONST_24  O17  C05  C06  C07  180.00   0.0  0
 KCH  CONST_25  O17  C05  C06  C08    0.00   0.0  0
 KCH  CONST_26  C14  C10  C09  C08  180.00   0.0  0
 KCH  CONST_27  C14  C10  C11  C12  180.00   0.0  0
 KCH  CONST_28  H04  C04  C03  C02  180.00   0.0  0
 KCH  CONST_29  H07  C07  C02  C03  180.00   0.0  0
 KCH  CONST_30  H03  C03  C04  C05  180.00   0.0  0
 KCH  CONST_31  H09  C09  C08  C06    0.00   0.0  0
 KCH  CONST_32  H12  C12  N13  C08  180.00   0.0  0
 KCH  CONST_33  H11  C11  C10  C09  180.00   0.0  0
 KCH  CONST_36  H16  O16  C14  C10  180.00   0.0  0
 KCH  Var_01    O15  C14  C10  C09   -7.82  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
 KCH  plan-1  N01   0.020
 KCH  plan-1  C02   0.020
 KCH  plan-1  C03   0.020
 KCH  plan-1  C04   0.020
 KCH  plan-1  C05   0.020
 KCH  plan-1  C06   0.020
 KCH  plan-1  C07   0.020
 KCH  plan-1  C08   0.020
 KCH  plan-1  O17   0.020
 KCH  plan-1  H03   0.020
 KCH  plan-1  H07   0.020
 KCH  plan-1  H04   0.020
 KCH  plan-2  C06   0.020
 KCH  plan-2  C08   0.020
 KCH  plan-2  C09   0.020
 KCH  plan-2  C10   0.020
 KCH  plan-2  C11   0.020
 KCH  plan-2  C12   0.020
 KCH  plan-2  N13   0.020
 KCH  plan-2  C14   0.020
 KCH  plan-2  H09   0.020
 KCH  plan-2  H11   0.020
 KCH  plan-2  H12   0.020
 KCH  plan-3  N01   0.020
 KCH  plan-3  C02   0.020
 KCH  plan-3  H011  0.020
 KCH  plan-3  H012  0.020
 KCH  plan-4  C10   0.020
 KCH  plan-4  C14   0.020
 KCH  plan-4  O15   0.020
 KCH  plan-4  O16   0.020
 KCH  plan-4  H16   0.020

