# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 11:14:36 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: benzene-1,2,4,5-tetrol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(O)c(O)cc1O
#
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
 BTT  BTT  'benzene-1,2,4,5-tetrol   '  ligand  16  10  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BTT
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
 BTT  C1   C  CR6   0   0.277   0.8715   0.0770   1.1979
 BTT  C2   C  CR6   0   0.253  -0.5184  -0.0424   1.1987
 BTT  C3   C  CR16  0  -0.491  -1.1928  -0.2249  -0.0006
 BTT  C4   C  CR6   0   0.253  -0.5017  -0.2880  -1.2027
 BTT  C5   C  CR6   0   0.276   0.8879  -0.1679  -1.2076
 BTT  C6   C  CR16  0  -0.433   1.5585   0.0122  -0.0061
 BTT  O1   O  OH1   0  -0.643   1.5776   0.2587   2.3401
 BTT  O2   O  OH1   0  -0.653  -1.1361   0.0304   2.4052
 BTT  O4   O  OH1   0  -0.654  -1.1039  -0.4657  -2.4066
 BTT  O5   O  OH1   0  -0.643   1.6097  -0.2250  -2.3530
 BTT  H3   H  HCR6  0   0.288  -2.2747  -0.3171   0.0013
 BTT  H6   H  HCR6  0   0.272   2.6380   0.1057  -0.0080
 BTT  HO1  H  HOH1  0   0.469   0.9848   0.2704   3.0998
 BTT  HO2  H  HOH1  0   0.480  -2.0895  -0.0617   2.3073
 BTT  HO4  H  HOH1  0   0.480  -2.0619  -0.4724  -2.3116
 BTT  HO5  H  HOH1  0   0.469   1.0221  -0.3197  -3.1112

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
 BTT  C1  C2   aromatic  1.395  0.020  1.395
 BTT  C1  C6   aromatic  1.388  0.020  1.388
 BTT  C1  O1   single    1.355  0.020  1.355
 BTT  C2  C3   aromatic  1.388  0.020  1.388
 BTT  C2  O2   single    1.357  0.020  1.357
 BTT  C3  C4   aromatic  1.388  0.020  1.388
 BTT  C3  H3   single    0.930  0.020  1.080
 BTT  C4  C5   aromatic  1.395  0.020  1.395
 BTT  C4  O4   single    1.358  0.020  1.358
 BTT  C5  C6   aromatic  1.388  0.020  1.388
 BTT  C5  O5   single    1.355  0.020  1.355
 BTT  C6  H6   single    0.930  0.020  1.080
 BTT  O1  HO1  single    0.850  0.020  0.980
 BTT  O2  HO2  single    0.850  0.020  0.980
 BTT  O4  HO4  single    0.850  0.020  0.980
 BTT  O5  HO5  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
 BTT  O1   C1  C6  118.66  3.000
 BTT  O1   C1  C2  122.01  3.000
 BTT  C6   C1  C2  119.33  3.000
 BTT  O2   C2  C3  123.64  3.000
 BTT  O2   C2  C1  116.70  3.000
 BTT  C3   C2  C1  119.66  3.000
 BTT  H3   C3  C4  119.58  3.000
 BTT  H3   C3  C2  119.59  3.000
 BTT  C4   C3  C2  120.83  3.000
 BTT  O4   C4  C5  116.75  3.000
 BTT  O4   C4  C3  123.57  3.000
 BTT  C5   C4  C3  119.68  3.000
 BTT  O5   C5  C6  118.68  3.000
 BTT  O5   C5  C4  122.01  3.000
 BTT  C6   C5  C4  119.31  3.000
 BTT  H6   C6  C5  119.41  3.000
 BTT  H6   C6  C1  119.39  3.000
 BTT  C5   C6  C1  121.20  3.000
 BTT  HO1  O1  C1  110.22  3.000
 BTT  HO2  O2  C2  110.80  3.000
 BTT  HO4  O4  C4  110.78  3.000
 BTT  HO5  O5  C5  110.14  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
 BTT  CONST_01  C4  C3  C2  C1    0.00  0.0  0
 BTT  CONST_02  C4  C5  C6  C1    0.00  0.0  0
 BTT  CONST_03  C5  C6  C1  C2    0.00  0.0  0
 BTT  CONST_04  C5  C4  C3  C2    0.00  0.0  0
 BTT  CONST_05  C6  C1  C2  C3    0.00  0.0  0
 BTT  CONST_06  C6  C5  C4  C3    0.00  0.0  0
 BTT  CONST_07  O5  C5  C6  C1  180.00  0.0  0
 BTT  CONST_08  O4  C4  C3  C2  180.00  0.0  0
 BTT  CONST_09  O1  C1  C2  C3  180.00  0.0  0
 BTT  CONST_10  O5  C5  C4  C3  180.00  0.0  0
 BTT  CONST_11  O2  C2  C3  C4  180.00  0.0  0
 BTT  CONST_12  O1  C1  C6  C5  180.00  0.0  0
 BTT  CONST_13  O2  C2  C1  C6  180.00  0.0  0
 BTT  CONST_14  O4  C4  C5  C6  180.00  0.0  0
 BTT  CONST_15  H3  C3  C2  C1  180.00  0.0  0
 BTT  CONST_16  H6  C6  C1  C2  180.00  0.0  0

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
 BTT  plan-1  C1  0.020
 BTT  plan-1  C2  0.020
 BTT  plan-1  C3  0.020
 BTT  plan-1  C4  0.020
 BTT  plan-1  C5  0.020
 BTT  plan-1  C6  0.020
 BTT  plan-1  O1  0.020
 BTT  plan-1  O2  0.020
 BTT  plan-1  O4  0.020
 BTT  plan-1  O5  0.020
 BTT  plan-1  H3  0.020
 BTT  plan-1  H6  0.020

