# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 21:45:02 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 1,3-benzodioxol-5-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2OCOc2c1
#
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
 BZX  BZX  '1,3-benzodioxol-5-ol     '  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 PERFECT
;

data_comp_BZX
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
 BZX  C1    C  CR16  0  -0.463  -0.7861  -1.1787   0.0624
 BZX  C2    C  CR6   0   0.280  -1.8580  -0.2708   0.0886
 BZX  C3    C  CR16  0  -0.303  -1.6296   1.1001   0.0649
 BZX  C4    C  CR16  0  -0.323  -0.3263   1.6142   0.0259
 BZX  C5    C  CR56  0   0.249   0.7098   0.7190   0.0017
 BZX  C6    C  CR56  0   0.376   0.4761  -0.6470   0.0128
 BZX  O7    O  O     0  -0.505   1.6580  -1.3051  -0.0503
 BZX  C8    C  CH2   0   0.035   2.6592  -0.3160   0.1671
 BZX  O9    O  O     0  -0.509   2.0522   0.9437  -0.0685
 BZX  O10   O  OH1   0  -0.619  -3.0960  -0.8160   0.1358
 BZX  H1    H  HCR6  0   0.263  -0.9598  -2.2471   0.0721
 BZX  H3    H  HCR6  0   0.270  -2.4651   1.7889   0.0837
 BZX  H4    H  HCR6  0   0.268  -0.1622   2.6830   0.0075
 BZX  H8    H  HCH2  0   0.256   3.0155  -0.3750   1.2024
 BZX  H8A   H  HCH2  0   0.257   3.4833  -0.4683  -0.5288
 BZX  HO10  H  HOH1  0   0.470  -3.7566  -0.1204   0.2334

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
 BZX  C1   C2    aromatic  1.405  0.020  1.405
 BZX  C1   C6    aromatic  1.371  0.020  1.371
 BZX  C2   C3    aromatic  1.390  0.020  1.390
 BZX  C2   O10   single    1.354  0.020  1.354
 BZX  C3   C4    aromatic  1.402  0.020  1.402
 BZX  C4   C5    aromatic  1.369  0.020  1.369
 BZX  C5   C6    aromatic  1.386  0.020  1.386
 BZX  C5   O9    single    1.363  0.020  1.363
 BZX  C6   O7    single    1.354  0.020  1.354
 BZX  O7   C8    single    1.424  0.020  1.424
 BZX  C8   O9    single    1.418  0.020  1.418
 BZX  C1   H1    single    0.930  0.020  1.080
 BZX  C3   H3    single    0.930  0.020  1.080
 BZX  C4   H4    single    0.930  0.020  1.080
 BZX  C8   H8    single    0.970  0.020  1.090
 BZX  C8   H8A   single    0.970  0.020  1.090
 BZX  O10  HO10  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
 BZX  H1    C1   C6  122.07  3.000
 BZX  H1    C1   C2  121.01  3.000
 BZX  C6    C1   C2  116.91  3.000
 BZX  O10   C2   C3  123.24  3.000
 BZX  O10   C2   C1  115.99  3.000
 BZX  C3    C2   C1  120.77  3.000
 BZX  H3    C3   C4  118.98  3.000
 BZX  H3    C3   C2  120.02  3.000
 BZX  C4    C3   C2  121.00  3.000
 BZX  H4    C4   C5  122.06  3.000
 BZX  H4    C4   C3  120.27  3.000
 BZX  C5    C4   C3  117.66  3.000
 BZX  O9    C5   C6  109.21  3.000
 BZX  O9    C5   C4  129.67  3.000
 BZX  C6    C5   C4  121.11  3.000
 BZX  O7    C6   C5  109.36  3.000
 BZX  O7    C6   C1  128.09  3.000
 BZX  C5    C6   C1  122.54  3.000
 BZX  C8    O7   C6  105.60  3.000
 BZX  H8A   C8   H8  110.48  3.000
 BZX  H8A   C8   O9  109.99  3.000
 BZX  H8    C8   O9  110.10  3.000
 BZX  H8A   C8   O7  109.71  3.000
 BZX  H8    C8   O7  109.59  3.000
 BZX  O9    C8   O7  106.90  3.000
 BZX  C8    O9   C5  105.46  3.000
 BZX  HO10  O10  C2  109.85  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
 BZX  CONST_01  C4   C3  C2  C1    0.00   0.0  0
 BZX  CONST_02  C4   C5  C6  C1    0.00   0.0  0
 BZX  CONST_03  C5   C6  C1  C2    0.00   0.0  0
 BZX  CONST_04  C5   C4  C3  C2    0.00   0.0  0
 BZX  CONST_05  C6   C1  C2  C3    0.00   0.0  0
 BZX  CONST_06  C6   C5  C4  C3    0.00   0.0  0
 BZX  CONST_07  O10  C2  C3  C4  180.00   0.0  0
 BZX  CONST_08  O10  C2  C1  C6  180.00   0.0  0
 BZX  CONST_09  H3   C3  C2  C1  180.00   0.0  0
 BZX  CONST_10  H4   C4  C3  C2  180.00   0.0  0
 BZX  CONST_11  H1   C1  C2  C3  180.00   0.0  0
 BZX  Var_01    O7   C8  O9  C5   18.08  30.0  1
 BZX  Var_02    O9   C8  O7  C6  -18.15  30.0  1

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
 BZX  plan-1  C1   0.020
 BZX  plan-1  C2   0.020
 BZX  plan-1  C3   0.020
 BZX  plan-1  C4   0.020
 BZX  plan-1  C5   0.020
 BZX  plan-1  C6   0.020
 BZX  plan-1  O7   0.020
 BZX  plan-1  O9   0.020
 BZX  plan-1  O10  0.020
 BZX  plan-1  H1   0.020
 BZX  plan-1  H3   0.020
 BZX  plan-1  H4   0.020

