# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 03:42:18 2021
#   Inital geometry file: a 52 line input string
#   Ligand name: N-[(1H-pyrazol-4-yl)methyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NCc1c[nH]nc1
#
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
 UV7  UV7  N-[(1H-pyrazol-4-yl)methyl]acetamide  ligand  19  10  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_UV7
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
 UV7  N1  N  NR15  0  -0.425  -18.1875  15.6570  24.9476
 UV7  C4  C  CR15  0   0.013  -18.3697  14.3447  25.1613
 UV7  C5  C  CR15  0  -0.094  -19.1771  15.5650  26.7936
 UV7  N   N  NH1   0  -0.611  -20.8145  12.5714  26.6700
 UV7  C   C  CH3   0  -0.775  -22.5227  11.6582  25.2296
 UV7  O   O  O     0  -0.506  -20.1819  11.6030  24.7374
 UV7  C1  C  C     0   0.526  -21.0677  11.9373  25.5145
 UV7  C3  C  CR5   0  -0.107  -19.0194  14.2314  26.3716
 UV7  N2  N  N     0  -0.277  -18.6683  16.4183  25.9232
 UV7  H1  H  HNR5  0   0.419  -17.7363  16.0843  24.1549
 UV7  H2  H  HCR5  0   0.284  -18.0365  13.5982  24.4595
 UV7  H3  H  HCR5  0   0.255  -19.6401  15.9223  27.7021
 UV7  H4  H  HNH1  0   0.401  -21.5854  12.8762  27.2406
 UV7  H5  H  HCH3  0   0.265  -22.8346  12.2330  24.3569
 UV7  H6  H  HCH3  0   0.263  -22.6514  10.6042  24.9863
 UV7  H7  H  HCH3  0   0.248  -23.1852  11.9076  26.0564
 UV7  H8  H  HCH2  0   0.258  -18.7858  12.1683  26.8710
 UV7  H9  H  HCH2  0   0.268  -19.4968  13.1426  28.1375
 UV7  C2  C  CH2   0  -0.405  -19.4809  12.9867  27.0592

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
 UV7  O   C1  double    1.225  0.020  1.225
 UV7  N1  C4  aromatic  1.342  0.020  1.342
 UV7  N1  N2  aromatic  1.328  0.020  1.328
 UV7  C4  C3  aromatic  1.378  0.020  1.378
 UV7  C   C1  single    1.509  0.020  1.509
 UV7  C1  N   single    1.342  0.020  1.342
 UV7  N2  C5  aromatic  1.321  0.020  1.321
 UV7  C3  C5  aromatic  1.408  0.020  1.408
 UV7  C3  C2  single    1.495  0.020  1.495
 UV7  N   C2  single    1.450  0.020  1.450
 UV7  N1  H1  single    0.860  0.020  1.020
 UV7  C4  H2  single    0.930  0.020  1.080
 UV7  C5  H3  single    0.930  0.020  1.080
 UV7  N   H4  single    0.860  0.020  1.020
 UV7  C   H5  single    0.970  0.020  1.090
 UV7  C   H6  single    0.970  0.020  1.090
 UV7  C   H7  single    0.970  0.020  1.090
 UV7  C2  H8  single    0.970  0.020  1.090
 UV7  C2  H9  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
 UV7  H1  N1  N2  119.82  3.000
 UV7  H1  N1  C4  126.94  3.000
 UV7  N2  N1  C4  113.24  3.000
 UV7  H2  C4  C3  131.36  3.000
 UV7  H2  C4  N1  122.13  3.000
 UV7  C3  C4  N1  106.51  3.000
 UV7  H3  C5  N2  120.37  3.000
 UV7  H3  C5  C3  127.84  3.000
 UV7  N2  C5  C3  111.80  3.000
 UV7  H4  N   C2  117.75  3.000
 UV7  H4  N   C1  119.13  3.000
 UV7  C2  N   C1  122.67  3.000
 UV7  H7  C   H6  108.63  3.000
 UV7  H7  C   H5  108.24  3.000
 UV7  H6  C   H5  107.30  3.000
 UV7  H7  C   C1  113.65  3.000
 UV7  H6  C   C1  109.58  3.000
 UV7  H5  C   C1  109.24  3.000
 UV7  O   C1  C   121.82  3.000
 UV7  C   C1  N   115.59  3.000
 UV7  O   C1  N   122.59  3.000
 UV7  C2  C3  C5  128.05  3.000
 UV7  C2  C3  C4  128.16  3.000
 UV7  C5  C3  C4  103.78  3.000
 UV7  C5  N2  N1  104.67  3.000
 UV7  H9  C2  H8  106.71  3.000
 UV7  H9  C2  C3  109.91  3.000
 UV7  H8  C2  C3  110.42  3.000
 UV7  H9  C2  N   107.05  3.000
 UV7  H8  C2  N   108.97  3.000
 UV7  C3  C2  N   113.51  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
 UV7  CONST_01  C5  C3  C4  N1    0.00   0.0  0
 UV7  CONST_02  C3  C5  N2  N1    0.00   0.0  0
 UV7  CONST_03  C5  N2  N1  C4    0.00   0.0  0
 UV7  CONST_04  N2  C5  C3  C4    0.00   0.0  0
 UV7  CONST_05  N2  N1  C4  C3    0.00   0.0  0
 UV7  CONST_06  C2  C3  C4  N1  180.00   0.0  0
 UV7  CONST_07  N2  C5  C3  C2  180.00   0.0  0
 UV7  CONST_08  H3  C5  N2  N1  180.00   0.0  0
 UV7  CONST_09  H1  N1  N2  C5  180.00   0.0  0
 UV7  CONST_10  H2  C4  C3  C5  180.00   0.0  0
 UV7  CONST_11  C2  N   C1  C   180.00   0.0  0
 UV7  CONST_12  C2  N   C1  O     0.00   0.0  0
 UV7  CONST_13  H4  N   C1  C     0.00   0.0  0
 UV7  Var_01    N   C2  C3  C4  -88.01  30.0  2
 UV7  Var_02    C3  C2  N   C1   78.06  30.0  3
 UV7  Var_03    H5  C   C1  N   114.38  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
 UV7  plan-1  N1  0.020
 UV7  plan-1  C4  0.020
 UV7  plan-1  C5  0.020
 UV7  plan-1  C3  0.020
 UV7  plan-1  N2  0.020
 UV7  plan-1  H1  0.020
 UV7  plan-1  H2  0.020
 UV7  plan-1  H3  0.020
 UV7  plan-1  C2  0.020
 UV7  plan-2  N   0.020
 UV7  plan-2  C   0.020
 UV7  plan-2  O   0.020
 UV7  plan-2  C1  0.020
 UV7  plan-2  H4  0.020
 UV7  plan-2  C2  0.020

