# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 16:39:10 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cnnc1c2cccc(NC(=O)c3ccccn3)c2
#
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
 KK7  KK7  N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide  ligand  34  21  .  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_KK7
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
 KK7  C01  C  CR16  0  -0.056   5.3349   0.8801   0.2530
 KK7  C02  C  CR16  0  -0.317   6.1603  -0.2366   0.2940
 KK7  N03  N  N     0  -0.445   4.0188   0.7935   0.1465
 KK7  C04  C  CR6   0   0.127   3.4636  -0.4117   0.0749
 KK7  C05  C  CR16  0  -0.295   4.1992  -1.5871   0.1069
 KK7  C06  C  CR16  0  -0.145   5.5784  -1.4915   0.2202
 KK7  C07  C  C     0   0.535   1.9674  -0.4741  -0.0469
 KK7  N08  N  NH1   0  -0.764   1.3844   0.7433  -0.0628
 KK7  C09  C  CR6   0   0.409   0.0366   1.0790  -0.1719
 KK7  C10  C  CR16  0  -0.357  -0.9986   0.1484  -0.2201
 KK7  C11  C  CR6   0   0.063  -2.3208   0.5806  -0.3238
 KK7  C12  C  CR16  0  -0.308  -2.6167   1.9391  -0.3885
 KK7  C13  C  CR16  0  -0.229  -1.5814   2.8611  -0.3332
 KK7  C14  C  CR16  0  -0.349  -0.2691   2.4423  -0.2239
 KK7  O15  O  O     0  -0.454   1.3846  -1.5415  -0.1231
 KK7  C16  C  CR5   0   0.400  -3.3650  -0.4425  -0.4004
 KK7  N17  N  NR5   0  -0.449  -4.5959  -0.3770   0.1708
 KK7  C18  C  CR15  0   0.065  -5.1852  -1.5476  -0.1559
 KK7  N19  N  N     0  -0.325  -4.3827  -2.2807  -0.8707
 KK7  N20  N  N     0  -0.330  -3.2346  -1.5856  -1.0251
 KK7  C21  C  CH3   0  -0.543  -5.1751   0.6562   1.0048
 KK7  H1   H  HCR6  0   0.276   5.7538   1.8777   0.3086
 KK7  H2   H  HCR6  0   0.283   7.2311  -0.1172   0.3808
 KK7  H3   H  HCR6  0   0.280   3.7093  -2.5482   0.0453
 KK7  H4   H  HCR6  0   0.284   6.1887  -2.3840   0.2501
 KK7  H5   H  HNH1  0   0.421   2.0373   1.5153   0.0040
 KK7  H6   H  HCR6  0   0.281  -0.7973  -0.9087  -0.1686
 KK7  H7   H  HCR6  0   0.264  -3.6336   2.2862  -0.5086
 KK7  H8   H  HCR6  0   0.269  -1.7989   3.9194  -0.3838
 KK7  H9   H  HCR6  0   0.278   0.5274   3.1753  -0.1824
 KK7  H10  H  HCR5  0   0.302  -6.1835  -1.8102   0.1570
 KK7  H11  H  HCH3  0   0.271  -5.6231   1.4424   0.4011
 KK7  H12  H  HCH3  0   0.282  -5.9458   0.2102   1.6271
 KK7  H13  H  HCH3  0   0.275  -4.4147   1.0861   1.6511

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
 KK7  C01  N03  aromatic  1.323  0.020  1.323
 KK7  C01  C02  aromatic  1.389  0.020  1.389
 KK7  N03  C04  aromatic  1.329  0.020  1.329
 KK7  C02  C06  aromatic  1.385  0.020  1.385
 KK7  O15  C07  double    1.218  0.020  1.218
 KK7  C04  C07  single    1.502  0.020  1.502
 KK7  C04  C05  aromatic  1.387  0.020  1.387
 KK7  C06  C05  aromatic  1.387  0.020  1.387
 KK7  C07  N08  single    1.350  0.020  1.350
 KK7  N08  C09  single    1.393  0.020  1.393
 KK7  C14  C09  aromatic  1.398  0.020  1.398
 KK7  C14  C13  aromatic  1.382  0.020  1.382
 KK7  C09  C10  aromatic  1.393  0.020  1.393
 KK7  C13  C12  aromatic  1.387  0.020  1.387
 KK7  C10  C11  aromatic  1.395  0.020  1.395
 KK7  C12  C11  aromatic  1.392  0.020  1.392
 KK7  C11  C16  single    1.464  0.020  1.464
 KK7  C16  N17  aromatic  1.359  0.020  1.359
 KK7  C16  N20  aromatic  1.309  0.020  1.309
 KK7  C21  N17  single    1.449  0.020  1.449
 KK7  N17  C18  aromatic  1.351  0.020  1.351
 KK7  N20  N19  aromatic  1.351  0.020  1.351
 KK7  C18  N19  aromatic  1.301  0.020  1.301
 KK7  C01  H1   single    0.930  0.020  1.080
 KK7  C02  H2   single    0.930  0.020  1.080
 KK7  C05  H3   single    0.930  0.020  1.080
 KK7  C06  H4   single    0.930  0.020  1.080
 KK7  N08  H5   single    0.860  0.020  1.020
 KK7  C10  H6   single    0.930  0.020  1.080
 KK7  C12  H7   single    0.930  0.020  1.080
 KK7  C13  H8   single    0.930  0.020  1.080
 KK7  C14  H9   single    0.930  0.020  1.080
 KK7  C18  H10  single    0.930  0.020  1.080
 KK7  C21  H11  single    0.970  0.020  1.090
 KK7  C21  H12  single    0.970  0.020  1.090
 KK7  C21  H13  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
 KK7  H1   C01  N03  116.68  3.000
 KK7  H1   C01  C02  120.59  3.000
 KK7  N03  C01  C02  122.73  3.000
 KK7  H2   C02  C06  121.36  3.000
 KK7  H2   C02  C01  120.15  3.000
 KK7  C06  C02  C01  118.49  3.000
 KK7  C04  N03  C01  118.64  3.000
 KK7  C07  C04  C05  119.66  3.000
 KK7  C05  C04  N03  123.07  3.000
 KK7  C07  C04  N03  117.27  3.000
 KK7  H3   C05  C06  121.12  3.000
 KK7  H3   C05  C04  120.79  3.000
 KK7  C06  C05  C04  118.09  3.000
 KK7  H4   C06  C05  120.42  3.000
 KK7  H4   C06  C02  120.60  3.000
 KK7  C05  C06  C02  118.98  3.000
 KK7  O15  C07  N08  125.64  3.000
 KK7  N08  C07  C04  113.17  3.000
 KK7  O15  C07  C04  121.18  3.000
 KK7  H5   N08  C09  116.41  3.000
 KK7  H5   N08  C07  114.09  3.000
 KK7  C09  N08  C07  129.50  3.000
 KK7  C14  C09  C10  119.19  3.000
 KK7  C10  C09  N08  124.10  3.000
 KK7  C14  C09  N08  116.71  3.000
 KK7  H6   C10  C11  118.99  3.000
 KK7  H6   C10  C09  121.01  3.000
 KK7  C11  C10  C09  120.00  3.000
 KK7  C16  C11  C12  121.88  3.000
 KK7  C16  C11  C10  117.61  3.000
 KK7  C12  C11  C10  120.49  3.000
 KK7  H7   C12  C13  119.53  3.000
 KK7  H7   C12  C11  121.23  3.000
 KK7  C13  C12  C11  119.22  3.000
 KK7  H8   C13  C14  119.42  3.000
 KK7  H8   C13  C12  119.89  3.000
 KK7  C14  C13  C12  120.69  3.000
 KK7  H9   C14  C13  119.75  3.000
 KK7  H9   C14  C09  119.85  3.000
 KK7  C13  C14  C09  120.41  3.000
 KK7  N20  C16  N17  109.45  3.000
 KK7  N20  C16  C11  124.34  3.000
 KK7  N17  C16  C11  126.20  3.000
 KK7  C21  N17  C18  125.66  3.000
 KK7  C18  N17  C16  104.58  3.000
 KK7  C21  N17  C16  129.70  3.000
 KK7  H10  C18  N19  126.38  3.000
 KK7  H10  C18  N17  123.00  3.000
 KK7  N19  C18  N17  110.62  3.000
 KK7  N20  N19  C18  107.28  3.000
 KK7  N19  N20  C16  108.06  3.000
 KK7  H13  C21  H12  108.55  3.000
 KK7  H13  C21  H11  109.41  3.000
 KK7  H12  C21  H11  108.81  3.000
 KK7  H13  C21  N17  110.17  3.000
 KK7  H12  C21  N17  108.70  3.000
 KK7  H11  C21  N17  111.14  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
 KK7  CONST_01  C05  C04  N03  C01    0.00   0.0  0
 KK7  CONST_02  C05  C06  C02  C01    0.00   0.0  0
 KK7  CONST_03  C04  N03  C01  C02    0.00   0.0  0
 KK7  CONST_04  C04  C05  C06  C02    0.00   0.0  0
 KK7  CONST_05  C06  C02  C01  N03    0.00   0.0  0
 KK7  CONST_06  C06  C05  C04  N03    0.00   0.0  0
 KK7  CONST_07  C12  C13  C14  C09    0.00   0.0  0
 KK7  CONST_08  C12  C11  C10  C09    0.00   0.0  0
 KK7  CONST_09  C16  C11  C10  C09  180.00   0.0  0
 KK7  CONST_10  C13  C14  C09  C10    0.00   0.0  0
 KK7  CONST_11  C13  C12  C11  C10    0.00   0.0  0
 KK7  CONST_14  C14  C09  C10  C11    0.00   0.0  0
 KK7  CONST_15  C14  C13  C12  C11    0.00   0.0  0
 KK7  CONST_16  C18  N17  C16  C11  180.00   0.0  0
 KK7  CONST_17  N19  N20  C16  C11  180.00   0.0  0
 KK7  CONST_20  C16  C11  C12  C13  180.00   0.0  0
 KK7  CONST_21  N19  C18  N17  C16    0.00   0.0  0
 KK7  CONST_22  C18  N19  N20  C16    0.00   0.0  0
 KK7  CONST_23  N19  N20  C16  N17    0.00   0.0  0
 KK7  CONST_24  N20  N19  C18  N17    0.00   0.0  0
 KK7  CONST_25  N20  C16  N17  C18    0.00   0.0  0
 KK7  CONST_26  C07  C04  N03  C01  180.00   0.0  0
 KK7  CONST_27  C07  C04  C05  C06  180.00   0.0  0
 KK7  CONST_28  C13  C14  C09  N08  180.00   0.0  0
 KK7  CONST_29  C11  C10  C09  N08  180.00   0.0  0
 KK7  CONST_30  C21  N17  C16  C11    0.00   0.0  0
 KK7  CONST_31  C21  N17  C18  N19  180.00   0.0  0
 KK7  CONST_32  C21  N17  C16  N20  180.00   0.0  0
 KK7  CONST_33  H4   C06  C02  C01  180.00   0.0  0
 KK7  CONST_34  H3   C05  C06  C02  180.00   0.0  0
 KK7  CONST_35  H2   C02  C01  N03  180.00   0.0  0
 KK7  CONST_36  H1   C01  N03  C04  180.00   0.0  0
 KK7  CONST_37  H8   C13  C14  C09  180.00   0.0  0
 KK7  CONST_38  H9   C14  C09  C10  180.00   0.0  0
 KK7  CONST_39  H7   C12  C11  C10  180.00   0.0  0
 KK7  CONST_40  H6   C10  C11  C12  180.00   0.0  0
 KK7  CONST_41  H10  C18  N17  C16  180.00   0.0  0
 KK7  CONST_42  C09  N08  C07  C04  180.00   0.0  0
 KK7  CONST_43  C14  C09  N08  C07  180.00   0.0  0
 KK7  CONST_44  C10  C09  N08  C07    0.00   0.0  0
 KK7  CONST_45  H5   N08  C09  C10  180.00   0.0  0
 KK7  CONST_46  O15  C07  N08  C09    0.00   0.0  0
 KK7  Var_01    O15  C07  C04  N03  179.70  30.0  2
 KK7  Var_02    H11  C21  N17  C16   85.55  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
 KK7  plan-1  C11  0.020
 KK7  plan-1  C16  0.020
 KK7  plan-1  N17  0.020
 KK7  plan-1  C18  0.020
 KK7  plan-1  N19  0.020
 KK7  plan-1  N20  0.020
 KK7  plan-1  C21  0.020
 KK7  plan-1  H10  0.020
 KK7  plan-2  C01  0.020
 KK7  plan-2  C02  0.020
 KK7  plan-2  N03  0.020
 KK7  plan-2  C04  0.020
 KK7  plan-2  C05  0.020
 KK7  plan-2  C06  0.020
 KK7  plan-2  C07  0.020
 KK7  plan-2  H1   0.020
 KK7  plan-2  H2   0.020
 KK7  plan-2  H3   0.020
 KK7  plan-2  H4   0.020
 KK7  plan-3  N08  0.020
 KK7  plan-3  C09  0.020
 KK7  plan-3  C10  0.020
 KK7  plan-3  C11  0.020
 KK7  plan-3  C12  0.020
 KK7  plan-3  C13  0.020
 KK7  plan-3  C14  0.020
 KK7  plan-3  C16  0.020
 KK7  plan-3  H6   0.020
 KK7  plan-3  H7   0.020
 KK7  plan-3  H8   0.020
 KK7  plan-3  H9   0.020
 KK7  plan-4  C04  0.020
 KK7  plan-4  C07  0.020
 KK7  plan-4  N08  0.020
 KK7  plan-4  C09  0.020
 KK7  plan-4  O15  0.020
 KK7  plan-4  H5   0.020

