# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 21:24:35 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: (2S,3S,4S)-1,2,3,4-tetrahydrotetraphene-2,3,4-triol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]1Cc2c(ccc3cc4ccccc4cc23)[C@H](O)[C@H]1O
#
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
 BZA  BZA  (2S,3S,4S)-1,2,3,4-tetrahydrotetraphene-2,3,4-triol  ligand  37  21  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BZA
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
 BZA  C4C   C  CH2   0  -0.568   1.4058  -0.1632  -1.5277
 BZA  C9C   C  CH1   0   0.064   1.4328  -0.4930  -3.0159
 BZA  O3    O  OH1   0  -0.675   2.7059  -0.2709  -3.5778
 BZA  C8B   C  CH1   0  -0.012   0.4150   0.3404  -3.7679
 BZA  O2    O  OH1   0  -0.669   0.6867   1.6986  -3.5255
 BZA  C3B   C  CH1   0  -0.098  -0.9820  -0.0282  -3.2749
 BZA  O1    O  OH1   0  -0.662  -1.2873  -1.3154  -3.7781
 BZA  C3A   C  CR6   0   0.045  -1.0808   0.0102  -1.7678
 BZA  C2A   C  CR16  0  -0.308  -2.3885   0.1059  -1.2079
 BZA  C4A   C  CR6   0   0.060   0.0170  -0.0766  -0.9565
 BZA  C1A   C  CR16  0  -0.319  -2.5873   0.1234   0.1326
 BZA  C5A   C  CR16  0  -0.435   0.9220  -0.0886   1.3538
 BZA  C4B   C  CR66  0   0.129  -0.1561  -0.0425   0.4721
 BZA  C6A   C  CR16  0  -0.308   1.8496  -0.0938   3.6359
 BZA  C7A   C  CR16  0  -0.259   1.6521  -0.0524   4.9822
 BZA  C8A   C  CR16  0  -0.261   0.3384   0.0372   5.5169
 BZA  C5B   C  CR66  0   0.156   0.7455  -0.0477   2.7369
 BZA  C9B   C  CR66  0   0.117  -0.5745   0.0433   3.2758
 BZA  C11   C  CR66  0   0.102  -1.4762   0.0543   1.0199
 BZA  C9A   C  CR16  0  -0.304  -0.7416   0.0835   4.6898
 BZA  C10   C  CR16  0  -0.407  -1.6551   0.0925   2.3991
 BZA  H4C1  H  HCH2  0   0.254   1.9797  -0.9282  -0.9969
 BZA  H4C2  H  HCH2  0   0.258   1.9267   0.7834  -1.3520
 BZA  H9C   H  HCH1  0   0.222   1.1375  -1.5428  -3.1404
 BZA  H3    H  HOH1  0   0.451   3.3247  -0.8840  -3.1692
 BZA  H8B   H  HCH1  0   0.236   0.4755   0.1075  -4.8406
 BZA  HO2   H  HOH1  0   0.454   0.1028   2.2305  -4.0752
 BZA  H3B   H  HCH1  0   0.235  -1.6913   0.7085  -3.6821
 BZA  H1    H  HOH1  0   0.456  -2.2033  -1.5208  -3.5659
 BZA  H2A   H  HCR6  0   0.257  -3.2381   0.1835  -1.8774
 BZA  H1A   H  HCR6  0   0.253  -3.5866   0.2021   0.5433
 BZA  H5A   H  HCR6  0   0.256   1.9341  -0.1553   0.9753
 BZA  H6A   H  HCR6  0   0.254   2.8520  -0.1639   3.2305
 BZA  H7A   H  HCR6  0   0.260   2.4971  -0.0884   5.6572
 BZA  H8A   H  HCR6  0   0.259   0.2037   0.0678   6.5902
 BZA  H9A   H  HCR6  0   0.255  -1.7437   0.1522   5.0957
 BZA  H10   H  HCR6  0   0.254  -2.6610   0.1664   2.7977

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
 BZA  C4C  C9C   single    1.525  0.020  1.525
 BZA  C4C  C4A   single    1.504  0.020  1.504
 BZA  C4C  H4C1  single    0.970  0.020  1.090
 BZA  C4C  H4C2  single    0.970  0.020  1.090
 BZA  C9C  O3    single    1.409  0.020  1.409
 BZA  C9C  C8B   single    1.515  0.020  1.515
 BZA  C9C  H9C   single    0.970  0.020  1.090
 BZA  O3   H3    single    0.850  0.020  0.980
 BZA  C8B  O2    single    1.406  0.020  1.406
 BZA  C8B  C3B   single    1.527  0.020  1.527
 BZA  C8B  H8B   single    0.970  0.020  1.090
 BZA  O2   HO2   single    0.850  0.020  0.980
 BZA  C3B  O1    single    1.415  0.020  1.415
 BZA  C3B  C3A   single    1.511  0.020  1.511
 BZA  C3B  H3B   single    0.970  0.020  1.090
 BZA  O1   H1    single    0.850  0.020  0.980
 BZA  C3A  C2A   aromatic  1.426  0.020  1.426
 BZA  C3A  C4A   aromatic  1.368  0.020  1.368
 BZA  C2A  C1A   aromatic  1.355  0.020  1.355
 BZA  C2A  H2A   single    0.930  0.020  1.080
 BZA  C4A  C4B   aromatic  1.439  0.020  1.439
 BZA  C1A  C11   aromatic  1.424  0.020  1.424
 BZA  C1A  H1A   single    0.930  0.020  1.080
 BZA  C5A  C4B   aromatic  1.394  0.020  1.394
 BZA  C5A  C5B   aromatic  1.395  0.020  1.395
 BZA  C5A  H5A   single    0.930  0.020  1.080
 BZA  C4B  C11   aromatic  1.432  0.020  1.432
 BZA  C6A  C7A   aromatic  1.361  0.020  1.361
 BZA  C6A  C5B   aromatic  1.425  0.020  1.425
 BZA  C6A  H6A   single    0.930  0.020  1.080
 BZA  C7A  C8A   aromatic  1.421  0.020  1.421
 BZA  C7A  H7A   single    0.930  0.020  1.080
 BZA  C8A  C9A   aromatic  1.361  0.020  1.361
 BZA  C8A  H8A   single    0.930  0.020  1.080
 BZA  C5B  C9B   aromatic  1.429  0.020  1.429
 BZA  C9B  C9A   aromatic  1.424  0.020  1.424
 BZA  C9B  C10   aromatic  1.392  0.020  1.392
 BZA  C11  C10   aromatic  1.391  0.020  1.391
 BZA  C9A  H9A   single    0.930  0.020  1.080
 BZA  C10  H10   single    0.930  0.020  1.080

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
 BZA  H4C2  C4C  H4C1  106.09  3.000
 BZA  H4C2  C4C  C4A   109.19  3.000
 BZA  H4C1  C4C  C4A   109.91  3.000
 BZA  H4C2  C4C  C9C   109.59  3.000
 BZA  H4C1  C4C  C9C   108.25  3.000
 BZA  C4A   C4C  C9C   113.54  3.000
 BZA  H9C   C9C  C8B   106.80  3.000
 BZA  H9C   C9C  O3    110.40  3.000
 BZA  C8B   C9C  O3    108.80  3.000
 BZA  H9C   C9C  C4C   108.23  3.000
 BZA  C8B   C9C  C4C   110.71  3.000
 BZA  O3    C9C  C4C   111.78  3.000
 BZA  H3    O3   C9C   108.13  3.000
 BZA  H8B   C8B  C3B   108.31  3.000
 BZA  H8B   C8B  O2    111.23  3.000
 BZA  C3B   C8B  O2    110.75  3.000
 BZA  H8B   C8B  C9C   109.32  3.000
 BZA  C3B   C8B  C9C   108.76  3.000
 BZA  O2    C8B  C9C   108.42  3.000
 BZA  HO2   O2   C8B   108.56  3.000
 BZA  H3B   C3B  C3A   108.06  3.000
 BZA  H3B   C3B  O1    109.77  3.000
 BZA  C3A   C3B  O1    111.32  3.000
 BZA  H3B   C3B  C8B   107.98  3.000
 BZA  C3A   C3B  C8B   112.07  3.000
 BZA  O1    C3B  C8B   107.59  3.000
 BZA  H1    O1   C3B   108.73  3.000
 BZA  C4A   C3A  C2A   120.49  3.000
 BZA  C4A   C3A  C3B   122.53  3.000
 BZA  C2A   C3A  C3B   116.96  3.000
 BZA  H2A   C2A  C1A   119.65  3.000
 BZA  H2A   C2A  C3A   118.74  3.000
 BZA  C1A   C2A  C3A   121.59  3.000
 BZA  C4B   C4A  C3A   119.39  3.000
 BZA  C4B   C4A  C4C   119.29  3.000
 BZA  C3A   C4A  C4C   121.30  3.000
 BZA  H1A   C1A  C11   119.16  3.000
 BZA  H1A   C1A  C2A   120.75  3.000
 BZA  C11   C1A  C2A   120.09  3.000
 BZA  H5A   C5A  C5B   117.82  3.000
 BZA  H5A   C5A  C4B   120.27  3.000
 BZA  C5B   C5A  C4B   121.91  3.000
 BZA  C11   C4B  C5A   118.24  3.000
 BZA  C11   C4B  C4A   119.47  3.000
 BZA  C5A   C4B  C4A   122.29  3.000
 BZA  H6A   C6A  C5B   118.88  3.000
 BZA  H6A   C6A  C7A   120.41  3.000
 BZA  C5B   C6A  C7A   120.71  3.000
 BZA  H7A   C7A  C8A   119.29  3.000
 BZA  H7A   C7A  C6A   120.17  3.000
 BZA  C8A   C7A  C6A   120.54  3.000
 BZA  H8A   C8A  C9A   120.20  3.000
 BZA  H8A   C8A  C7A   119.34  3.000
 BZA  C9A   C8A  C7A   120.46  3.000
 BZA  C9B   C5B  C6A   118.69  3.000
 BZA  C9B   C5B  C5A   119.53  3.000
 BZA  C6A   C5B  C5A   121.78  3.000
 BZA  C10   C9B  C9A   122.21  3.000
 BZA  C10   C9B  C5B   118.80  3.000
 BZA  C9A   C9B  C5B   118.99  3.000
 BZA  C10   C11  C4B   119.97  3.000
 BZA  C10   C11  C1A   121.07  3.000
 BZA  C4B   C11  C1A   118.96  3.000
 BZA  H9A   C9A  C9B   118.83  3.000
 BZA  H9A   C9A  C8A   120.56  3.000
 BZA  C9B   C9A  C8A   120.61  3.000
 BZA  H10   C10  C11   119.05  3.000
 BZA  H10   C10  C9B   119.39  3.000
 BZA  C11   C10  C9B   121.56  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
 BZA  CONST_01  C11  C1A  C2A  C3A    0.00   0.0  0
 BZA  CONST_02  C5A  C4B  C4A  C3A  180.00   0.0  0
 BZA  CONST_03  C11  C4B  C4A  C3A    0.00   0.0  0
 BZA  CONST_04  C4B  C4A  C3A  C2A    0.00   0.0  0
 BZA  CONST_05  C4B  C11  C1A  C2A    0.00   0.0  0
 BZA  CONST_06  C10  C11  C1A  C2A  180.00   0.0  0
 BZA  CONST_07  C1A  C2A  C3A  C4A    0.00   0.0  0
 BZA  CONST_08  C5B  C5A  C4B  C4A  180.00   0.0  0
 BZA  CONST_09  C1A  C11  C4B  C4A    0.00   0.0  0
 BZA  CONST_10  C10  C11  C4B  C4A  180.00   0.0  0
 BZA  CONST_11  C5A  C4B  C11  C1A  180.00   0.0  0
 BZA  CONST_12  C9B  C10  C11  C1A  180.00   0.0  0
 BZA  CONST_13  C10  C11  C4B  C5A    0.00   0.0  0
 BZA  CONST_14  C7A  C6A  C5B  C5A  180.00   0.0  0
 BZA  CONST_15  C9A  C9B  C5B  C5A  180.00   0.0  0
 BZA  CONST_16  C10  C9B  C5B  C5A    0.00   0.0  0
 BZA  CONST_17  C6A  C5B  C5A  C4B  180.00   0.0  0
 BZA  CONST_18  C9B  C5B  C5A  C4B    0.00   0.0  0
 BZA  CONST_19  C9B  C10  C11  C4B    0.00   0.0  0
 BZA  CONST_20  C9A  C8A  C7A  C6A    0.00   0.0  0
 BZA  CONST_21  C9A  C9B  C5B  C6A    0.00   0.0  0
 BZA  CONST_22  C10  C9B  C5B  C6A  180.00   0.0  0
 BZA  CONST_23  C9B  C5B  C6A  C7A    0.00   0.0  0
 BZA  CONST_24  C9B  C9A  C8A  C7A    0.00   0.0  0
 BZA  CONST_25  C5B  C6A  C7A  C8A    0.00   0.0  0
 BZA  CONST_26  C5B  C9B  C9A  C8A    0.00   0.0  0
 BZA  CONST_27  C10  C9B  C9A  C8A  180.00   0.0  0
 BZA  CONST_28  C11  C4B  C5A  C5B    0.00   0.0  0
 BZA  CONST_29  C11  C10  C9B  C5B    0.00   0.0  0
 BZA  CONST_30  C9A  C9B  C10  C11  180.00   0.0  0
 BZA  CONST_31  H2A  C2A  C3A  C3B    0.00   0.0  0
 BZA  CONST_32  H1A  C1A  C2A  C3A  180.00   0.0  0
 BZA  CONST_33  H5A  C5A  C4B  C4A    0.00   0.0  0
 BZA  CONST_34  H10  C10  C11  C1A    0.00   0.0  0
 BZA  CONST_35  H6A  C6A  C5B  C5A    0.00   0.0  0
 BZA  CONST_36  H8A  C8A  C7A  C6A  180.00   0.0  0
 BZA  CONST_37  H9A  C9A  C8A  C7A  180.00   0.0  0
 BZA  CONST_38  H7A  C7A  C6A  C5B  180.00   0.0  0
 BZA  Var_01    C3A  C4A  C4C  C9C  -14.44  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 BZA  chir_01  C9C  C4C  O3   C8B  positiv
 BZA  chir_02  C8B  O2   C3B  C9C  positiv
 BZA  chir_03  C3B  O1   C8B  C3A  positiv

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
 BZA  plan-1  C4C  0.020
 BZA  plan-1  C3B  0.020
 BZA  plan-1  C3A  0.020
 BZA  plan-1  C2A  0.020
 BZA  plan-1  C4A  0.020
 BZA  plan-1  C1A  0.020
 BZA  plan-1  C5A  0.020
 BZA  plan-1  C4B  0.020
 BZA  plan-1  C6A  0.020
 BZA  plan-1  C7A  0.020
 BZA  plan-1  C8A  0.020
 BZA  plan-1  C5B  0.020
 BZA  plan-1  C9B  0.020
 BZA  plan-1  C11  0.020
 BZA  plan-1  C9A  0.020
 BZA  plan-1  C10  0.020
 BZA  plan-1  H2A  0.020
 BZA  plan-1  H1A  0.020
 BZA  plan-1  H5A  0.020
 BZA  plan-1  H6A  0.020
 BZA  plan-1  H7A  0.020
 BZA  plan-1  H8A  0.020
 BZA  plan-1  H9A  0.020
 BZA  plan-1  H10  0.020

