# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 22:19:41 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: (2R,3R,4R)-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
 BZR  BZR  (2R,3R,4R)-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_BZR
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
 BZR  C4C   C  CH2   0  -0.569   1.3700   1.5806  -0.2338
 BZR  C9C   C  CH1   0  -0.006   2.8461   1.7510   0.0982
 BZR  O3    O  OH1   0  -0.669   3.0917   1.6865   1.4855
 BZR  C8B   C  CH1   0   0.050   3.6252   0.6382  -0.5695
 BZR  O2    O  OH1   0  -0.676   5.0023   0.8792  -0.4347
 BZR  C3B   C  CH1   0  -0.057   3.2281  -0.7062   0.0257
 BZR  O1    O  OH1   0  -0.671   3.8396  -1.7193  -0.7532
 BZR  C3A   C  CR6   0   0.013   1.7249  -0.8821   0.0589
 BZR  C2A   C  CR16  0  -0.289   1.2218  -2.2042   0.2420
 BZR  C4A   C  CR6   0   0.066   0.8629   0.1749  -0.0519
 BZR  C1A   C  CR16  0  -0.322  -0.1087  -2.4528   0.3050
 BZR  C5A   C  CR16  0  -0.433  -1.4852   0.9680  -0.1850
 BZR  C4B   C  CR66  0   0.121  -0.5571  -0.0592  -0.0245
 BZR  C6A   C  CR16  0  -0.309  -3.8064   1.7827  -0.3168
 BZR  C7A   C  CR16  0  -0.259  -5.1432   1.5279  -0.2765
 BZR  C8A   C  CR16  0  -0.261  -5.6197   0.2052  -0.0700
 BZR  C5B   C  CR66  0   0.155  -2.8598   0.7310  -0.1529
 BZR  C9B   C  CR66  0   0.117  -3.3401  -0.5985   0.0517
 BZR  C11   C  CR66  0   0.103  -1.0467  -1.3913   0.1649
 BZR  C9A   C  CR16  0  -0.305  -4.7454  -0.8261   0.0885
 BZR  C10   C  CR16  0  -0.408  -2.4164  -1.6299   0.2037
 BZR  H4C1  H  HCH2  0   0.260   0.7948   2.2800   0.3798
 BZR  H4C2  H  HCH2  0   0.261   1.2008   1.8979  -1.2685
 BZR  H9C   H  HCH1  0   0.235   3.1794   2.7141  -0.3120
 BZR  H3    H  HOH1  0   0.453   2.6035   2.3974   1.9123
 BZR  H8B   H  HCH1  0   0.215   3.3307   0.6346  -1.6313
 BZR  HO2   H  HOH1  0   0.446   5.4698   0.1453  -0.8477
 BZR  H3B   H  HCH1  0   0.244   3.5990  -0.7545   1.0566
 BZR  H1    H  HOH1  0   0.464   4.2714  -2.3481  -0.1701
 BZR  H2A   H  HCR6  0   0.247   1.9193  -3.0256   0.3403
 BZR  H1A   H  HCR6  0   0.251  -0.4745  -3.4612   0.4557
 BZR  H5A   H  HCR6  0   0.255  -1.1518   1.9848  -0.3491
 BZR  H6A   H  HCR6  0   0.254  -3.4445   2.7915  -0.4751
 BZR  H7A   H  HCR6  0   0.259  -5.8541   2.3339  -0.4016
 BZR  H8A   H  HCR6  0   0.259  -6.6862   0.0242  -0.0409
 BZR  H9A   H  HCR6  0   0.255  -5.1075  -1.8352   0.2456
 BZR  H10   H  HCR6  0   0.253  -2.7715  -2.6435   0.3541

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
 BZR  C4C  C9C   single    1.523  0.020  1.523
 BZR  C4C  C4A   single    1.505  0.020  1.505
 BZR  C4C  H4C1  single    0.970  0.020  1.090
 BZR  C4C  H4C2  single    0.970  0.020  1.090
 BZR  C9C  O3    single    1.410  0.020  1.410
 BZR  C9C  C8B   single    1.514  0.020  1.514
 BZR  C9C  H9C   single    0.970  0.020  1.090
 BZR  O3   H3    single    0.850  0.020  0.980
 BZR  C8B  O2    single    1.405  0.020  1.405
 BZR  C8B  C3B   single    1.523  0.020  1.523
 BZR  C8B  H8B   single    0.970  0.020  1.090
 BZR  O2   HO2   single    0.850  0.020  0.980
 BZR  C3B  O1    single    1.417  0.020  1.417
 BZR  C3B  C3A   single    1.514  0.020  1.514
 BZR  C3B  H3B   single    0.970  0.020  1.090
 BZR  O1   H1    single    0.850  0.020  0.980
 BZR  C3A  C2A   aromatic  1.426  0.020  1.426
 BZR  C3A  C4A   aromatic  1.368  0.020  1.368
 BZR  C2A  C1A   aromatic  1.355  0.020  1.355
 BZR  C2A  H2A   single    0.930  0.020  1.080
 BZR  C4A  C4B   aromatic  1.439  0.020  1.439
 BZR  C1A  C11   aromatic  1.424  0.020  1.424
 BZR  C1A  H1A   single    0.930  0.020  1.080
 BZR  C5A  C4B   aromatic  1.394  0.020  1.394
 BZR  C5A  C5B   aromatic  1.395  0.020  1.395
 BZR  C5A  H5A   single    0.930  0.020  1.080
 BZR  C4B  C11   aromatic  1.432  0.020  1.432
 BZR  C6A  C7A   aromatic  1.361  0.020  1.361
 BZR  C6A  C5B   aromatic  1.424  0.020  1.424
 BZR  C6A  H6A   single    0.930  0.020  1.080
 BZR  C7A  C8A   aromatic  1.421  0.020  1.421
 BZR  C7A  H7A   single    0.930  0.020  1.080
 BZR  C8A  C9A   aromatic  1.361  0.020  1.361
 BZR  C8A  H8A   single    0.930  0.020  1.080
 BZR  C5B  C9B   aromatic  1.428  0.020  1.428
 BZR  C9B  C9A   aromatic  1.424  0.020  1.424
 BZR  C9B  C10   aromatic  1.393  0.020  1.393
 BZR  C11  C10   aromatic  1.391  0.020  1.391
 BZR  C9A  H9A   single    0.930  0.020  1.080
 BZR  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
 BZR  H4C2  C4C  H4C1  105.28  3.000
 BZR  H4C2  C4C  C4A   109.43  3.000
 BZR  H4C1  C4C  C4A   110.62  3.000
 BZR  H4C2  C4C  C9C   108.86  3.000
 BZR  H4C1  C4C  C9C   108.42  3.000
 BZR  C4A   C4C  C9C   113.87  3.000
 BZR  H9C   C9C  C8B   108.88  3.000
 BZR  H9C   C9C  O3    110.76  3.000
 BZR  C8B   C9C  O3    108.10  3.000
 BZR  H9C   C9C  C4C   108.11  3.000
 BZR  C8B   C9C  C4C   108.70  3.000
 BZR  O3    C9C  C4C   112.22  3.000
 BZR  H3    O3   C9C   108.31  3.000
 BZR  H8B   C8B  C3B   107.70  3.000
 BZR  H8B   C8B  O2    110.80  3.000
 BZR  C3B   C8B  O2    111.69  3.000
 BZR  H8B   C8B  C9C   106.86  3.000
 BZR  C3B   C8B  C9C   110.02  3.000
 BZR  O2    C8B  C9C   109.64  3.000
 BZR  HO2   O2   C8B   107.70  3.000
 BZR  H3B   C3B  C3A   108.07  3.000
 BZR  H3B   C3B  O1    109.83  3.000
 BZR  C3A   C3B  O1    110.95  3.000
 BZR  H3B   C3B  C8B   108.55  3.000
 BZR  C3A   C3B  C8B   111.72  3.000
 BZR  O1    C3B  C8B   107.69  3.000
 BZR  H1    O1   C3B   109.19  3.000
 BZR  C4A   C3A  C2A   120.28  3.000
 BZR  C4A   C3A  C3B   122.28  3.000
 BZR  C2A   C3A  C3B   117.43  3.000
 BZR  H2A   C2A  C1A   119.31  3.000
 BZR  H2A   C2A  C3A   119.20  3.000
 BZR  C1A   C2A  C3A   121.49  3.000
 BZR  C4B   C4A  C3A   119.62  3.000
 BZR  C4B   C4A  C4C   119.11  3.000
 BZR  C3A   C4A  C4C   121.26  3.000
 BZR  H1A   C1A  C11   119.03  3.000
 BZR  H1A   C1A  C2A   120.59  3.000
 BZR  C11   C1A  C2A   120.38  3.000
 BZR  H5A   C5A  C5B   117.80  3.000
 BZR  H5A   C5A  C4B   120.31  3.000
 BZR  C5B   C5A  C4B   121.88  3.000
 BZR  C11   C4B  C5A   118.25  3.000
 BZR  C11   C4B  C4A   119.42  3.000
 BZR  C5A   C4B  C4A   122.33  3.000
 BZR  H6A   C6A  C5B   118.84  3.000
 BZR  H6A   C6A  C7A   120.43  3.000
 BZR  C5B   C6A  C7A   120.73  3.000
 BZR  H7A   C7A  C8A   119.33  3.000
 BZR  H7A   C7A  C6A   120.15  3.000
 BZR  C8A   C7A  C6A   120.51  3.000
 BZR  H8A   C8A  C9A   120.21  3.000
 BZR  H8A   C8A  C7A   119.35  3.000
 BZR  C9A   C8A  C7A   120.45  3.000
 BZR  C9B   C5B  C6A   118.70  3.000
 BZR  C9B   C5B  C5A   119.52  3.000
 BZR  C6A   C5B  C5A   121.78  3.000
 BZR  C10   C9B  C9A   122.23  3.000
 BZR  C10   C9B  C5B   118.81  3.000
 BZR  C9A   C9B  C5B   118.97  3.000
 BZR  C10   C11  C4B   120.00  3.000
 BZR  C10   C11  C1A   121.22  3.000
 BZR  C4B   C11  C1A   118.78  3.000
 BZR  H9A   C9A  C9B   118.84  3.000
 BZR  H9A   C9A  C8A   120.52  3.000
 BZR  C9B   C9A  C8A   120.64  3.000
 BZR  H10   C10  C11   119.12  3.000
 BZR  H10   C10  C9B   119.34  3.000
 BZR  C11   C10  C9B   121.54  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
 BZR  CONST_01  C11  C1A  C2A  C3A    0.00   0.0  0
 BZR  CONST_02  C5A  C4B  C4A  C3A  180.00   0.0  0
 BZR  CONST_03  C11  C4B  C4A  C3A    0.00   0.0  0
 BZR  CONST_04  C4B  C4A  C3A  C2A    0.00   0.0  0
 BZR  CONST_05  C4B  C11  C1A  C2A    0.00   0.0  0
 BZR  CONST_06  C10  C11  C1A  C2A  180.00   0.0  0
 BZR  CONST_07  C1A  C2A  C3A  C4A    0.00   0.0  0
 BZR  CONST_08  C5B  C5A  C4B  C4A  180.00   0.0  0
 BZR  CONST_09  C1A  C11  C4B  C4A    0.00   0.0  0
 BZR  CONST_10  C10  C11  C4B  C4A  180.00   0.0  0
 BZR  CONST_11  C5A  C4B  C11  C1A  180.00   0.0  0
 BZR  CONST_12  C9B  C10  C11  C1A  180.00   0.0  0
 BZR  CONST_13  C10  C11  C4B  C5A    0.00   0.0  0
 BZR  CONST_14  C7A  C6A  C5B  C5A  180.00   0.0  0
 BZR  CONST_15  C9A  C9B  C5B  C5A  180.00   0.0  0
 BZR  CONST_16  C10  C9B  C5B  C5A    0.00   0.0  0
 BZR  CONST_17  C6A  C5B  C5A  C4B  180.00   0.0  0
 BZR  CONST_18  C9B  C5B  C5A  C4B    0.00   0.0  0
 BZR  CONST_19  C9B  C10  C11  C4B    0.00   0.0  0
 BZR  CONST_20  C9A  C8A  C7A  C6A    0.00   0.0  0
 BZR  CONST_21  C9A  C9B  C5B  C6A    0.00   0.0  0
 BZR  CONST_22  C10  C9B  C5B  C6A  180.00   0.0  0
 BZR  CONST_23  C9B  C5B  C6A  C7A    0.00   0.0  0
 BZR  CONST_24  C9B  C9A  C8A  C7A    0.00   0.0  0
 BZR  CONST_25  C5B  C6A  C7A  C8A    0.00   0.0  0
 BZR  CONST_26  C5B  C9B  C9A  C8A    0.00   0.0  0
 BZR  CONST_27  C10  C9B  C9A  C8A  180.00   0.0  0
 BZR  CONST_28  C11  C4B  C5A  C5B    0.00   0.0  0
 BZR  CONST_29  C11  C10  C9B  C5B    0.00   0.0  0
 BZR  CONST_30  C9A  C9B  C10  C11  180.00   0.0  0
 BZR  CONST_31  H2A  C2A  C3A  C3B    0.00   0.0  0
 BZR  CONST_32  H1A  C1A  C2A  C3A  180.00   0.0  0
 BZR  CONST_33  H5A  C5A  C4B  C4A    0.00   0.0  0
 BZR  CONST_34  H10  C10  C11  C1A    0.00   0.0  0
 BZR  CONST_35  H6A  C6A  C5B  C5A    0.00   0.0  0
 BZR  CONST_36  H8A  C8A  C7A  C6A  180.00   0.0  0
 BZR  CONST_37  H9A  C9A  C8A  C7A  180.00   0.0  0
 BZR  CONST_38  H7A  C7A  C6A  C5B  180.00   0.0  0
 BZR  Var_01    C3A  C4A  C4C  C9C  -15.87  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
 BZR  chir_01  C9C  C4C  O3   C8B  negativ
 BZR  chir_02  C8B  O2   C3B  C9C  negativ
 BZR  chir_03  C3B  O1   C8B  C3A  negativ

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

