# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 03:17:17 2021
#   Inital geometry file: a 49 line input string
#   Ligand name: 4-bromo-1-(2-methoxyethyl)-1H-pyrazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCn1cc(Br)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
 UUV  UUV  4-bromo-1-(2-methoxyethyl)-1H-pyrazole  ligand  19  10  .  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_UUV
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
 UUV  N1  N   N     0  -0.265  -20.1468  11.6372  25.7529
 UUV  C4  C   CH3   0  -0.396  -18.2013  15.4608  24.5552
 UUV  C5  C   CR15  0  -0.034  -21.4255  11.3873  25.5486
 UUV  N   N   NR5   0  -0.257  -20.0996  12.4867  26.7725
 UUV  C   C   CR5   0  -0.343  -22.2110  12.1053  26.4616
 UUV  O   O   O2    0  -0.476  -18.4212  14.2372  25.2102
 UUV  C1  C   CR15  0   0.076  -21.3190  12.8081  27.2368
 UUV  C2  C   CH2   0  -0.341  -18.8358  13.0339  27.2194
 UUV  C3  C   CH2   0  -0.139  -18.5300  14.3806  26.5984
 UUV  BR  BR  BR    0  -0.044  -24.0650  12.0999  26.6133
 UUV  H1  H   HCH3  0   0.235  -18.1315  15.2615  23.4866
 UUV  H2  H   HCH3  0   0.206  -19.0218  16.1686  24.7224
 UUV  H3  H   HCH3  0   0.206  -17.2711  15.9424  24.8794
 UUV  H4  H   HCR5  0   0.277  -21.7464  10.7094  24.7727
 UUV  H5  H   HCR5  0   0.310  -21.4680  13.4827  28.0642
 UUV  H6  H   HCH2  0   0.277  -18.0615  12.3065  26.9797
 UUV  H7  H   HCH2  0   0.278  -18.8671  13.1417  28.3032
 UUV  H8  H   HCH2  0   0.219  -17.5972  14.7558  27.0423
 UUV  H9  H   HCH2  0   0.210  -19.3192  15.0994  26.8629

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
 UUV  C4  O   single    1.405  0.020  1.405
 UUV  O   C3  single    1.400  0.020  1.400
 UUV  C5  N1  aromatic  1.319  0.020  1.319
 UUV  C5  C   aromatic  1.402  0.020  1.402
 UUV  N1  N   aromatic  1.328  0.020  1.328
 UUV  C   BR  single    1.860  0.020  1.860
 UUV  C   C1  aromatic  1.375  0.020  1.375
 UUV  C3  C2  single    1.514  0.020  1.514
 UUV  N   C1  aromatic  1.344  0.020  1.344
 UUV  N   C2  single    1.448  0.020  1.448
 UUV  C4  H1  single    0.970  0.020  1.090
 UUV  C4  H2  single    0.970  0.020  1.090
 UUV  C4  H3  single    0.970  0.020  1.090
 UUV  C5  H4  single    0.930  0.020  1.080
 UUV  C1  H5  single    0.930  0.020  1.080
 UUV  C2  H6  single    0.970  0.020  1.090
 UUV  C2  H7  single    0.970  0.020  1.090
 UUV  C3  H8  single    0.970  0.020  1.090
 UUV  C3  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
 UUV  N   N1  C5  105.94  3.000
 UUV  H3  C4  H2  107.83  3.000
 UUV  H3  C4  H1  108.42  3.000
 UUV  H2  C4  H1  108.40  3.000
 UUV  H3  C4  O   112.17  3.000
 UUV  H2  C4  O   111.96  3.000
 UUV  H1  C4  O   107.94  3.000
 UUV  H4  C5  C   128.56  3.000
 UUV  H4  C5  N1  121.25  3.000
 UUV  C   C5  N1  110.20  3.000
 UUV  C2  N   C1  126.51  3.000
 UUV  C2  N   N1  120.65  3.000
 UUV  C1  N   N1  112.71  3.000
 UUV  BR  C   C1  127.02  3.000
 UUV  C1  C   C5  105.39  3.000
 UUV  BR  C   C5  127.59  3.000
 UUV  C3  O   C4  112.66  3.000
 UUV  H5  C1  C   131.53  3.000
 UUV  H5  C1  N   122.71  3.000
 UUV  C   C1  N   105.76  3.000
 UUV  H7  C2  H6  107.78  3.000
 UUV  H7  C2  C3  109.01  3.000
 UUV  H6  C2  C3  111.11  3.000
 UUV  H7  C2  N   108.62  3.000
 UUV  H6  C2  N   107.47  3.000
 UUV  C3  C2  N   112.70  3.000
 UUV  H9  C3  H8  106.79  3.000
 UUV  H9  C3  C2  109.74  3.000
 UUV  H8  C3  C2  108.02  3.000
 UUV  H9  C3  O   111.18  3.000
 UUV  H8  C3  O   111.69  3.000
 UUV  C2  C3  O   109.35  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
 UUV  CONST_01  C1  C   C5  N1     0.00   0.0  0
 UUV  CONST_02  C   C1  N   N1     0.00   0.0  0
 UUV  CONST_03  C1  N   N1  C5     0.00   0.0  0
 UUV  CONST_04  N   C1  C   C5     0.00   0.0  0
 UUV  CONST_05  C   C5  N1  N      0.00   0.0  0
 UUV  CONST_06  BR  C   C5  N1   180.00   0.0  0
 UUV  CONST_07  C2  N   N1  C5   180.00   0.0  0
 UUV  CONST_08  BR  C   C1  N    180.00   0.0  0
 UUV  CONST_09  C2  N   C1  C    180.00   0.0  0
 UUV  CONST_10  H5  C1  N   N1   180.00   0.0  0
 UUV  CONST_11  H4  C5  N1  N    180.00   0.0  0
 UUV  Var_01    C3  C2  N   N1    94.66  30.0  2
 UUV  Var_02    O   C3  C2  N    -62.29  30.0  1
 UUV  Var_03    C2  C3  O   C4   177.11  30.0  3
 UUV  Var_04    H1  C4  O   C3  -179.87  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
 UUV  plan-1  N1  0.020
 UUV  plan-1  C5  0.020
 UUV  plan-1  N   0.020
 UUV  plan-1  C   0.020
 UUV  plan-1  C1  0.020
 UUV  plan-1  C2  0.020
 UUV  plan-1  BR  0.020
 UUV  plan-1  H4  0.020
 UUV  plan-1  H5  0.020

