# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 03:12:12 2021
#   Inital geometry file: a 53 line input string
#   Ligand name: (4-bromo-2-methoxyphenyl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(Br)ccc1CO
#
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
 UUG  UUG  (4-bromo-2-methoxyphenyl)methanol  ligand  20  11  .  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_UUG
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
 UUG  C4  C   CR6   0  -0.020  -22.2163  22.2937   9.0278
 UUG  C5  C   CH2   0  -0.213  -21.7226  23.3323   8.0647
 UUG  C6  C   CR16  0  -0.279  -21.3879  21.7987  10.0199
 UUG  C7  C   CR16  0  -0.254  -21.8157  20.8505  10.9435
 UUG  C   C   CR6   0  -0.103  -23.1207  20.4076  10.8545
 UUG  O   O   O2    0  -0.460  -24.3059  22.3330   7.9913
 UUG  C1  C   CR16  0  -0.357  -23.9933  20.8765   9.8805
 UUG  C2  C   CR6   0   0.391  -23.5399  21.8262   8.9680
 UUG  C3  C   CH3   0  -0.442  -25.6375  21.8758   7.8506
 UUG  O1  O   OH1   0  -0.667  -22.2806  24.5814   8.4199
 UUG  BR  BR  BR    0  -0.047  -23.7492  19.1207  12.0877
 UUG  H1  H   HCH2  0   0.212  -21.9903  23.0520   7.0400
 UUG  H2  H   HCH2  0   0.212  -20.6272  23.3559   8.1094
 UUG  H3  H   HCR6  0   0.266  -20.3675  22.1574  10.0771
 UUG  H4  H   HCR6  0   0.275  -21.1398  20.4814  11.7020
 UUG  H5  H   HCR6  0   0.300  -25.0074  20.5050   9.8397
 UUG  H6  H   HCH3  0   0.265  -26.0566  22.4126   7.0037
 UUG  H7  H   HCH3  0   0.233  -25.6808  20.8032   7.6458
 UUG  H8  H   HCH3  0   0.233  -26.2393  22.0930   8.7365
 UUG  H9  H   HOH1  0   0.455  -22.0476  25.2132   7.7329

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
 UUG  C3  O   single    1.415  0.020  1.415
 UUG  C5  O1  single    1.413  0.020  1.413
 UUG  C5  C4  single    1.500  0.020  1.500
 UUG  O   C2  single    1.341  0.020  1.341
 UUG  C4  C2  aromatic  1.405  0.020  1.405
 UUG  C4  C6  aromatic  1.384  0.020  1.384
 UUG  C2  C1  aromatic  1.393  0.020  1.393
 UUG  C6  C7  aromatic  1.391  0.020  1.391
 UUG  C1  C   aromatic  1.389  0.020  1.389
 UUG  C7  C   aromatic  1.381  0.020  1.381
 UUG  C   BR  single    1.890  0.020  1.890
 UUG  C5  H1  single    0.970  0.020  1.090
 UUG  C5  H2  single    0.970  0.020  1.090
 UUG  C6  H3  single    0.930  0.020  1.080
 UUG  C7  H4  single    0.930  0.020  1.080
 UUG  C1  H5  single    0.930  0.020  1.080
 UUG  C3  H6  single    0.970  0.020  1.090
 UUG  C3  H7  single    0.970  0.020  1.090
 UUG  C3  H8  single    0.970  0.020  1.090
 UUG  O1  H9  single    0.850  0.020  0.980

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
 UUG  C2  C4  C6  118.38  3.000
 UUG  C6  C4  C5  120.72  3.000
 UUG  C2  C4  C5  120.87  3.000
 UUG  H2  C5  H1  106.72  3.000
 UUG  H2  C5  O1  111.42  3.000
 UUG  H1  C5  O1  111.39  3.000
 UUG  H2  C5  C4  108.51  3.000
 UUG  H1  C5  C4  110.05  3.000
 UUG  O1  C5  C4  108.70  3.000
 UUG  H3  C6  C7  118.71  3.000
 UUG  H3  C6  C4  118.90  3.000
 UUG  C7  C6  C4  122.38  3.000
 UUG  H4  C7  C   121.78  3.000
 UUG  H4  C7  C6  120.42  3.000
 UUG  C   C7  C6  117.80  3.000
 UUG  BR  C   C1  118.58  3.000
 UUG  BR  C   C7  119.38  3.000
 UUG  C1  C   C7  122.04  3.000
 UUG  C3  O   C2  119.21  3.000
 UUG  H5  C1  C2  121.00  3.000
 UUG  H5  C1  C   119.98  3.000
 UUG  C2  C1  C   119.01  3.000
 UUG  C1  C2  O   123.30  3.000
 UUG  C1  C2  C4  120.37  3.000
 UUG  O   C2  C4  116.32  3.000
 UUG  H8  C3  H7  108.98  3.000
 UUG  H8  C3  H6  108.73  3.000
 UUG  H7  C3  H6  108.87  3.000
 UUG  H8  C3  O   111.93  3.000
 UUG  H7  C3  O   111.90  3.000
 UUG  H6  C3  O   106.31  3.000
 UUG  H9  O1  C5  107.77  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
 UUG  CONST_01  C   C1  C2  C4     0.00   0.0  0
 UUG  CONST_02  C   C7  C6  C4     0.00   0.0  0
 UUG  CONST_03  C1  C2  C4  C6     0.00   0.0  0
 UUG  CONST_04  C1  C   C7  C6     0.00   0.0  0
 UUG  CONST_05  C2  C4  C6  C7     0.00   0.0  0
 UUG  CONST_06  C2  C1  C   C7     0.00   0.0  0
 UUG  CONST_07  C1  C2  C4  C5   180.00   0.0  0
 UUG  CONST_08  C7  C6  C4  C5   180.00   0.0  0
 UUG  CONST_09  O   C2  C4  C6   180.00   0.0  0
 UUG  CONST_10  BR  C   C7  C6   180.00   0.0  0
 UUG  CONST_11  O   C2  C1  C    180.00   0.0  0
 UUG  CONST_12  BR  C   C1  C2   180.00   0.0  0
 UUG  CONST_13  H5  C1  C2  C4   180.00   0.0  0
 UUG  CONST_14  H4  C7  C6  C4   180.00   0.0  0
 UUG  CONST_15  H3  C6  C7  C    180.00   0.0  0
 UUG  Var_01    O1  C5  C4  C6  -104.83  30.0  2
 UUG  Var_02    H6  C3  O   C2  -179.64  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
 UUG  plan-1  C4  0.020
 UUG  plan-1  C5  0.020
 UUG  plan-1  C6  0.020
 UUG  plan-1  C7  0.020
 UUG  plan-1  C   0.020
 UUG  plan-1  O   0.020
 UUG  plan-1  C1  0.020
 UUG  plan-1  C2  0.020
 UUG  plan-1  BR  0.020
 UUG  plan-1  H3  0.020
 UUG  plan-1  H4  0.020
 UUG  plan-1  H5  0.020

