# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 02:45:42 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: N-[(1-methyl-1H-pyrazol-4-yl)methyl]furan-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(CNC(=O)c2occc2)cn1
#
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
 NWV  NWV  N-[(1-methyl-1H-pyrazol-4-yl)methyl]furan-2-carboxamide  ligand  26  15  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NWV
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
 NWV  N1   N  NH1   0  -0.646   0.3598  -0.5777  -0.0971
 NWV  C4   C  C     0   0.455   1.5973  -1.0875  -0.1601
 NWV  C5   C  CR5   0   0.252   2.7116  -0.1365  -0.0273
 NWV  C6   C  CR15  0  -0.355   4.0519  -0.3496  -0.0836
 NWV  C7   C  CR15  0  -0.277   4.6625   0.9212   0.1028
 NWV  C8   C  CR15  0  -0.007   3.6459   1.8050   0.2594
 NWV  N    N  NR5   0  -0.198  -3.8441   0.6216  -0.2635
 NWV  C    C  CH3   0  -0.559  -4.9282   1.3985  -0.8151
 NWV  O    O  O     0  -0.330   1.8285  -2.2807  -0.3158
 NWV  C1   C  CR15  0  -0.006  -2.8645  -0.0063  -0.9333
 NWV  C2   C  CR5   0  -0.111  -2.0565  -0.6115   0.0053
 NWV  C3   C  CH2   0  -0.341  -0.8232  -1.4120  -0.2312
 NWV  C9   C  CR15  0  -0.094  -2.6550  -0.2693   1.2300
 NWV  N2   N  N     0  -0.302  -3.7319   0.4726   1.0525
 NWV  O1   O  O     0  -0.498   2.4616   1.1755   0.1820
 NWV  H1   H  HNH1  0   0.384   0.2233   0.4174  -0.0163
 NWV  H2   H  HCR5  0   0.260   4.5421  -1.2957  -0.2442
 NWV  H3   H  HCR5  0   0.276   5.7156   1.1480   0.1179
 NWV  H4   H  HCR5  0   0.298   3.6191   2.8696   0.4267
 NWV  H5   H  HCH3  0   0.214  -5.8833   1.0086  -0.4704
 NWV  H6   H  HCH3  0   0.266  -4.8400   2.4419  -0.5182
 NWV  H7   H  HCH3  0   0.282  -4.8919   1.3359  -1.8986
 NWV  H8   H  HCR5  0   0.264  -2.8002   0.0131  -2.0080
 NWV  H9   H  HCH2  0   0.238  -0.8523  -1.8635  -1.2260
 NWV  H10  H  HCH2  0   0.257  -0.7661  -2.2338   0.4856
 NWV  H11  H  HCR5  0   0.281  -2.3369  -0.5453   2.2246

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
 NWV  C7  C8   aromatic  1.356  0.020  1.356
 NWV  C7  C6   aromatic  1.422  0.020  1.422
 NWV  C8  O1   aromatic  1.343  0.020  1.343
 NWV  C6  C5   aromatic  1.358  0.020  1.358
 NWV  O1  C5   aromatic  1.352  0.020  1.352
 NWV  C5  C4   single    1.471  0.020  1.471
 NWV  C4  N1   single    1.340  0.020  1.340
 NWV  C4  O    double    1.225  0.020  1.225
 NWV  N2  C9   aromatic  1.320  0.020  1.320
 NWV  N2  N    aromatic  1.329  0.020  1.329
 NWV  N1  C3   single    1.454  0.020  1.454
 NWV  C9  C2   aromatic  1.405  0.020  1.405
 NWV  C   N    single    1.443  0.020  1.443
 NWV  N   C1   aromatic  1.343  0.020  1.343
 NWV  C2  C1   aromatic  1.378  0.020  1.378
 NWV  C2  C3   single    1.489  0.020  1.489
 NWV  N1  H1   single    0.860  0.020  1.020
 NWV  C6  H2   single    0.930  0.020  1.080
 NWV  C7  H3   single    0.930  0.020  1.080
 NWV  C8  H4   single    0.930  0.020  1.080
 NWV  C   H5   single    0.970  0.020  1.090
 NWV  C   H6   single    0.970  0.020  1.090
 NWV  C   H7   single    0.970  0.020  1.090
 NWV  C1  H8   single    0.930  0.020  1.080
 NWV  C3  H9   single    0.970  0.020  1.090
 NWV  C3  H10  single    0.970  0.020  1.090
 NWV  C9  H11  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
 NWV  H1   N1  C3  117.64  3.000
 NWV  H1   N1  C4  120.31  3.000
 NWV  C3   N1  C4  121.93  3.000
 NWV  O    C4  C5  119.88  3.000
 NWV  O    C4  N1  123.42  3.000
 NWV  C5   C4  N1  116.71  3.000
 NWV  O1   C5  C6  109.95  3.000
 NWV  O1   C5  C4  120.09  3.000
 NWV  C6   C5  C4  129.97  3.000
 NWV  H2   C6  C7  127.50  3.000
 NWV  H2   C6  C5  126.36  3.000
 NWV  C7   C6  C5  106.14  3.000
 NWV  H3   C7  C8  126.44  3.000
 NWV  H3   C7  C6  127.56  3.000
 NWV  C8   C7  C6  106.00  3.000
 NWV  H4   C8  O1  116.73  3.000
 NWV  H4   C8  C7  132.86  3.000
 NWV  O1   C8  C7  110.41  3.000
 NWV  N2   N   C1  112.33  3.000
 NWV  C1   N   C   127.53  3.000
 NWV  N2   N   C   120.14  3.000
 NWV  H7   C   H6  108.95  3.000
 NWV  H7   C   H5  108.96  3.000
 NWV  H6   C   H5  109.17  3.000
 NWV  H7   C   N   108.97  3.000
 NWV  H6   C   N   110.55  3.000
 NWV  H5   C   N   110.21  3.000
 NWV  H8   C1  C2  130.73  3.000
 NWV  H8   C1  N   122.21  3.000
 NWV  C2   C1  N   107.06  3.000
 NWV  C9   C2  C3  128.46  3.000
 NWV  C3   C2  C1  127.83  3.000
 NWV  C9   C2  C1  103.70  3.000
 NWV  H10  C3  H9  106.73  3.000
 NWV  H10  C3  C2  110.10  3.000
 NWV  H9   C3  C2  110.16  3.000
 NWV  H10  C3  N1  109.20  3.000
 NWV  H9   C3  N1  110.04  3.000
 NWV  C2   C3  N1  110.53  3.000
 NWV  H11  C9  N2  120.52  3.000
 NWV  H11  C9  C2  127.94  3.000
 NWV  N2   C9  C2  111.54  3.000
 NWV  C9   N2  N   105.37  3.000
 NWV  C8   O1  C5  107.50  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
 NWV  CONST_01  C8   C7  C6  C5     0.00   0.0  0
 NWV  CONST_02  C7   C8  O1  C5     0.00   0.0  0
 NWV  CONST_03  O1   C8  C7  C6     0.00   0.0  0
 NWV  CONST_04  C8   O1  C5  C6     0.00   0.0  0
 NWV  CONST_05  O1   C5  C6  C7     0.00   0.0  0
 NWV  CONST_06  C2   C9  N2  N      0.00   0.0  0
 NWV  CONST_07  C9   C2  C1  N      0.00   0.0  0
 NWV  CONST_08  C9   N2  N   C1     0.00   0.0  0
 NWV  CONST_09  N2   C9  C2  C1     0.00   0.0  0
 NWV  CONST_10  N2   N   C1  C2     0.00   0.0  0
 NWV  CONST_11  C7   C6  C5  C4   180.00   0.0  0
 NWV  CONST_12  C8   O1  C5  C4   180.00   0.0  0
 NWV  CONST_13  C3   C2  C1  N    180.00   0.0  0
 NWV  CONST_14  C9   N2  N   C    180.00   0.0  0
 NWV  CONST_15  C2   C1  N   C    180.00   0.0  0
 NWV  CONST_16  N2   C9  C2  C3   180.00   0.0  0
 NWV  CONST_17  H3   C7  C6  C5   180.00   0.0  0
 NWV  CONST_18  H4   C8  O1  C5   180.00   0.0  0
 NWV  CONST_19  H2   C6  C7  C8   180.00   0.0  0
 NWV  CONST_20  H11  C9  N2  N    180.00   0.0  0
 NWV  CONST_21  H8   C1  C2  C9   180.00   0.0  0
 NWV  CONST_22  C3   N1  C4  C5   180.00   0.0  0
 NWV  CONST_23  H1   N1  C4  C5     0.00   0.0  0
 NWV  CONST_24  C3   N1  C4  O      0.00   0.0  0
 NWV  Var_01    C6   C5  C4  N1  -178.16  30.0  2
 NWV  Var_02    C9   C2  C3  N1   -82.82  30.0  2
 NWV  Var_03    H5   C   N   C1   124.42  30.0  2
 NWV  Var_04    C2   C3  N1  C4   174.68  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
 NWV  plan-1  C4   0.020
 NWV  plan-1  C5   0.020
 NWV  plan-1  C6   0.020
 NWV  plan-1  C7   0.020
 NWV  plan-1  C8   0.020
 NWV  plan-1  O1   0.020
 NWV  plan-1  H2   0.020
 NWV  plan-1  H3   0.020
 NWV  plan-1  H4   0.020
 NWV  plan-2  N    0.020
 NWV  plan-2  C    0.020
 NWV  plan-2  C1   0.020
 NWV  plan-2  C2   0.020
 NWV  plan-2  C3   0.020
 NWV  plan-2  C9   0.020
 NWV  plan-2  N2   0.020
 NWV  plan-2  H8   0.020
 NWV  plan-2  H11  0.020
 NWV  plan-3  N1   0.020
 NWV  plan-3  C4   0.020
 NWV  plan-3  C5   0.020
 NWV  plan-3  O    0.020
 NWV  plan-3  C3   0.020
 NWV  plan-3  H1   0.020

