# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 00:46:53 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 3-methyl-N-(1-methyl-1H-pyrazol-3-yl)-1,2-oxazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1ccc(NC(=O)c2onc(C)c2)n1
#
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
 K0M  K0M  3-methyl-N-(1-methyl-1H-pyrazol-3-yl)-1,2-oxazole-5-carboxamide  ligand  25  15  .  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_K0M
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
 K0M  N1   N  NH1   0  -0.724  -0.5286   0.0686  -0.0156
 K0M  N3   N  N     0  -0.333  -2.7240   0.8041  -0.0735
 K0M  C4   C  C     0   0.502   0.4635  -0.8403   0.0455
 K0M  C5   C  CR5   0   0.503  -1.8890  -0.2159   0.0085
 K0M  C6   C  CR15  0  -0.523  -2.5690  -1.4424   0.1070
 K0M  C7   C  CR15  0   0.049  -3.8954  -1.0718   0.0769
 K0M  N    N  N     0  -0.154   3.3632   1.2886  -0.1338
 K0M  O    O  O     0  -0.350   2.0287   1.0305  -0.1030
 K0M  C1   C  CR5   0   0.258   3.9704   0.1381  -0.0529
 K0M  C2   C  CR15  0  -0.458   3.0277  -0.9214   0.0332
 K0M  C3   C  CR5   0   0.319   1.8358  -0.2871  -0.0037
 K0M  N2   N  NR5   0  -0.258  -3.9386   0.2630  -0.0309
 K0M  O1   O  O     0  -0.447   0.3043  -2.0435   0.1354
 K0M  H1   H  HNH1  0   0.422  -0.2995   1.0501  -0.0905
 K0M  H2   H  HCR5  0   0.276  -2.1726  -2.4371   0.1871
 K0M  H3   H  HCR5  0   0.295  -4.7912  -1.6693   0.1258
 K0M  H4   H  HCH3  0   0.261  -5.0986   1.6959  -1.0070
 K0M  H5   H  HCH3  0   0.260  -5.9929   0.4837  -0.0783
 K0M  H6   H  HCH3  0   0.261  -5.1327   1.7801   0.7655
 K0M  H7   H  HCH3  0   0.265   5.8088  -0.3832   0.8818
 K0M  H8   H  HCH3  0   0.264   5.7905  -0.6093  -0.8609
 K0M  H9   H  HCH3  0   0.262   5.9086   1.0215  -0.1877
 K0M  H10  H  HCR5  0   0.292   3.2227  -1.9774   0.1086
 K0M  C8   C  CH3   0  -0.505  -5.1049   1.1089  -0.0908
 K0M  C    C  CH3   0  -0.733   5.4527   0.0427  -0.0560

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
 K0M  C   C1   single    1.485  0.020  1.485
 K0M  C2  C1   aromatic  1.421  0.020  1.421
 K0M  C2  C3   aromatic  1.351  0.020  1.351
 K0M  C1  N    aromatic  1.303  0.020  1.303
 K0M  O1  C4   double    1.217  0.020  1.217
 K0M  C3  O    aromatic  1.335  0.020  1.335
 K0M  C3  C4   single    1.480  0.020  1.480
 K0M  N   O    aromatic  1.360  0.020  1.360
 K0M  C4  N1   single    1.347  0.020  1.347
 K0M  N1  C5   single    1.390  0.020  1.390
 K0M  C6  C5   aromatic  1.406  0.020  1.406
 K0M  C6  C7   aromatic  1.377  0.020  1.377
 K0M  C5  N3   aromatic  1.321  0.020  1.321
 K0M  C7  N2   aromatic  1.340  0.020  1.340
 K0M  N3  N2   aromatic  1.330  0.020  1.330
 K0M  N2  C8   single    1.442  0.020  1.442
 K0M  N1  H1   single    0.860  0.020  1.020
 K0M  C6  H2   single    0.930  0.020  1.080
 K0M  C7  H3   single    0.930  0.020  1.080
 K0M  C8  H4   single    0.970  0.020  1.090
 K0M  C8  H5   single    0.970  0.020  1.090
 K0M  C8  H6   single    0.970  0.020  1.090
 K0M  C   H7   single    0.970  0.020  1.090
 K0M  C   H8   single    0.970  0.020  1.090
 K0M  C   H9   single    0.970  0.020  1.090
 K0M  C2  H10  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
 K0M  H1   N1  C5  114.95  3.000
 K0M  H1   N1  C4  119.45  3.000
 K0M  C5   N1  C4  125.59  3.000
 K0M  N2   N3  C5  105.13  3.000
 K0M  O1   C4  C3  119.55  3.000
 K0M  C3   C4  N1  115.41  3.000
 K0M  O1   C4  N1  125.04  3.000
 K0M  C6   C5  N3  111.86  3.000
 K0M  N3   C5  N1  117.36  3.000
 K0M  C6   C5  N1  130.78  3.000
 K0M  H2   C6  C7  127.32  3.000
 K0M  H2   C6  C5  129.41  3.000
 K0M  C7   C6  C5  103.27  3.000
 K0M  H3   C7  N2  121.95  3.000
 K0M  H3   C7  C6  130.55  3.000
 K0M  N2   C7  C6  107.50  3.000
 K0M  C1   N   O   106.76  3.000
 K0M  C3   O   N   109.32  3.000
 K0M  C2   C1  C   127.90  3.000
 K0M  C2   C1  N   110.67  3.000
 K0M  C    C1  N   121.44  3.000
 K0M  H10  C2  C3  128.49  3.000
 K0M  H10  C2  C1  128.00  3.000
 K0M  C3   C2  C1  103.51  3.000
 K0M  C2   C3  O   109.75  3.000
 K0M  O    C3  C4  120.34  3.000
 K0M  C2   C3  C4  129.91  3.000
 K0M  C8   N2  C7  127.87  3.000
 K0M  C8   N2  N3  119.90  3.000
 K0M  C7   N2  N3  112.23  3.000
 K0M  H6   C8  H5  108.97  3.000
 K0M  H6   C8  H4  109.26  3.000
 K0M  H5   C8  H4  108.96  3.000
 K0M  H6   C8  N2  110.47  3.000
 K0M  H5   C8  N2  108.86  3.000
 K0M  H4   C8  N2  110.29  3.000
 K0M  H9   C   H8  108.61  3.000
 K0M  H9   C   H7  108.60  3.000
 K0M  H8   C   H7  107.49  3.000
 K0M  H9   C   C1  111.14  3.000
 K0M  H8   C   C1  110.45  3.000
 K0M  H7   C   C1  110.45  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
 K0M  CONST_01  C7   C6  C5  N3     0.00   0.0  0
 K0M  CONST_02  C6   C7  N2  N3     0.00   0.0  0
 K0M  CONST_03  N2   C7  C6  C5     0.00   0.0  0
 K0M  CONST_04  C7   N2  N3  C5     0.00   0.0  0
 K0M  CONST_05  N2   N3  C5  C6     0.00   0.0  0
 K0M  CONST_06  C3   C2  C1  N      0.00   0.0  0
 K0M  CONST_07  C2   C3  O   N      0.00   0.0  0
 K0M  CONST_08  C1   C2  C3  O      0.00   0.0  0
 K0M  CONST_09  C2   C1  N   O      0.00   0.0  0
 K0M  CONST_10  C3   O   N   C1     0.00   0.0  0
 K0M  CONST_11  C7   C6  C5  N1   180.00   0.0  0
 K0M  CONST_12  N2   N3  C5  N1   180.00   0.0  0
 K0M  CONST_13  C1   C2  C3  C4   180.00   0.0  0
 K0M  CONST_14  N    O   C3  C4   180.00   0.0  0
 K0M  CONST_15  C8   N2  N3  C5   180.00   0.0  0
 K0M  CONST_16  C8   N2  C7  C6   180.00   0.0  0
 K0M  CONST_17  C3   C2  C1  C    180.00   0.0  0
 K0M  CONST_18  O    N   C1  C    180.00   0.0  0
 K0M  CONST_19  H2   C6  C5  N3   180.00   0.0  0
 K0M  CONST_20  H3   C7  N2  N3   180.00   0.0  0
 K0M  CONST_21  H10  C2  C1  N    180.00   0.0  0
 K0M  CONST_22  C3   C4  N1  C5   180.00   0.0  0
 K0M  CONST_23  C4   N1  C5  N3   180.00   0.0  0
 K0M  CONST_24  C6   C5  N1  C4     0.00   0.0  0
 K0M  CONST_25  H1   N1  C5  N3     0.00   0.0  0
 K0M  CONST_26  O1   C4  N1  C5     0.00   0.0  0
 K0M  Var_01    C2   C3  C4  N1  -179.85  30.0  2
 K0M  Var_02    H4   C8  N2  N3    58.52  30.0  2
 K0M  Var_03    H7   C   C1  N    117.44  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
 K0M  plan-1  N1   0.020
 K0M  plan-1  N3   0.020
 K0M  plan-1  C5   0.020
 K0M  plan-1  C6   0.020
 K0M  plan-1  C7   0.020
 K0M  plan-1  N2   0.020
 K0M  plan-1  H2   0.020
 K0M  plan-1  H3   0.020
 K0M  plan-1  C8   0.020
 K0M  plan-2  C4   0.020
 K0M  plan-2  N    0.020
 K0M  plan-2  O    0.020
 K0M  plan-2  C1   0.020
 K0M  plan-2  C2   0.020
 K0M  plan-2  C3   0.020
 K0M  plan-2  H10  0.020
 K0M  plan-2  C    0.020
 K0M  plan-3  N1   0.020
 K0M  plan-3  C4   0.020
 K0M  plan-3  C5   0.020
 K0M  plan-3  C3   0.020
 K0M  plan-3  O1   0.020
 K0M  plan-3  H1   0.020

