# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 20:20:29 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: phenazin-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc2nc3ccccc3nc12
#
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
 6QF  6QF  'phenazin-1-ol            '  ligand  23  15  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6QF
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
 6QF  C4   C  CR66  0   0.130   1.0262   0.3437   0.0731
 6QF  C5   C  CR6   0   0.326   2.3490   0.8960   0.1077
 6QF  C6   C  CR16  0  -0.367   3.4230   0.0540   0.0913
 6QF  C10  C  CR66  0   0.209  -1.4134  -0.7412   0.0092
 6QF  C13  C  CR16  0  -0.247  -3.7997  -0.3971  -0.0052
 6QF  C15  C  CR16  0  -0.300  -2.3488   1.5389   0.0753
 6QF  C1   C  CR16  0  -0.243   3.2242  -1.3507   0.0402
 6QF  C2   C  CR16  0  -0.338   1.9840  -1.9151   0.0069
 6QF  C3   C  CR66  0   0.247   0.8417  -1.0731   0.0228
 6QF  N7   N  N     0  -0.425  -0.3850  -1.5840  -0.0082
 6QF  N8   N  N     0  -0.451   0.0084   1.1874   0.0904
 6QF  C9   C  CR66  0   0.252  -1.2187   0.6778   0.0593
 6QF  C11  C  CR16  0  -0.305  -2.7411  -1.2515  -0.0222
 6QF  C14  C  CR16  0  -0.251  -3.6022   1.0113   0.0439
 6QF  O19  O  OH1   0  -0.614   2.4881   2.2228   0.1558
 6QF  H6   H  HCR6  0   0.275   4.4284   0.4535   0.1180
 6QF  H13  H  HCR6  0   0.273  -4.8092  -0.7856  -0.0295
 6QF  H15  H  HCR6  0   0.273  -2.1846   2.6080   0.1120
 6QF  H1   H  HCR6  0   0.272   4.0991  -1.9872   0.0286
 6QF  H2   H  HCR6  0   0.264   1.8472  -2.9873  -0.0302
 6QF  H11  H  HCR6  0   0.271  -2.8788  -2.3242  -0.0591
 6QF  H14  H  HCR6  0   0.274  -4.4644   1.6642   0.0557
 6QF  H3   H  HOH1  0   0.475   1.6024   2.6201   0.1602

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
 6QF  C15  C14  aromatic  1.360  0.020  1.360
 6QF  C15  C9   aromatic  1.421  0.020  1.421
 6QF  C14  C13  aromatic  1.423  0.020  1.423
 6QF  O19  C5   single    1.335  0.020  1.335
 6QF  N8   C9   aromatic  1.329  0.020  1.329
 6QF  N8   C4   aromatic  1.322  0.020  1.322
 6QF  C9   C10  aromatic  1.433  0.020  1.433
 6QF  C5   C4   aromatic  1.434  0.020  1.434
 6QF  C5   C6   aromatic  1.365  0.020  1.365
 6QF  C13  C11  aromatic  1.360  0.020  1.360
 6QF  C4   C3   aromatic  1.430  0.020  1.430
 6QF  C10  C11  aromatic  1.423  0.020  1.423
 6QF  C10  N7   aromatic  1.330  0.020  1.330
 6QF  C6   C1   aromatic  1.420  0.020  1.420
 6QF  C3   N7   aromatic  1.329  0.020  1.329
 6QF  C3   C2   aromatic  1.419  0.020  1.419
 6QF  C1   C2   aromatic  1.363  0.020  1.363
 6QF  C6   H6   single    0.930  0.020  1.080
 6QF  C13  H13  single    0.930  0.020  1.080
 6QF  C15  H15  single    0.930  0.020  1.080
 6QF  C1   H1   single    0.930  0.020  1.080
 6QF  C2   H2   single    0.930  0.020  1.080
 6QF  C11  H11  single    0.930  0.020  1.080
 6QF  C14  H14  single    0.930  0.020  1.080
 6QF  O19  H3   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
 6QF  N8   C4   C3   122.24  3.000
 6QF  C3   C4   C5   120.11  3.000
 6QF  N8   C4   C5   117.65  3.000
 6QF  O19  C5   C6   122.11  3.000
 6QF  C6   C5   C4   119.21  3.000
 6QF  O19  C5   C4   118.68  3.000
 6QF  H6   C6   C1   119.75  3.000
 6QF  H6   C6   C5   120.20  3.000
 6QF  C1   C6   C5   120.05  3.000
 6QF  C11  C10  C9   118.86  3.000
 6QF  C11  C10  N7   119.61  3.000
 6QF  C9   C10  N7   121.53  3.000
 6QF  H13  C13  C14  119.05  3.000
 6QF  H13  C13  C11  120.02  3.000
 6QF  C14  C13  C11  120.93  3.000
 6QF  H15  C15  C14  121.59  3.000
 6QF  H15  C15  C9   118.58  3.000
 6QF  C14  C15  C9   119.84  3.000
 6QF  H1   C1   C2   119.46  3.000
 6QF  H1   C1   C6   117.99  3.000
 6QF  C2   C1   C6   122.55  3.000
 6QF  H2   C2   C3   119.13  3.000
 6QF  H2   C2   C1   121.77  3.000
 6QF  C3   C2   C1   119.10  3.000
 6QF  N7   C3   C2   120.96  3.000
 6QF  C2   C3   C4   118.98  3.000
 6QF  N7   C3   C4   120.06  3.000
 6QF  C3   N7   C10  118.02  3.000
 6QF  C9   N8   C4   117.76  3.000
 6QF  N8   C9   C15  120.11  3.000
 6QF  N8   C9   C10  120.39  3.000
 6QF  C15  C9   C10  119.50  3.000
 6QF  H11  C11  C13  121.60  3.000
 6QF  H11  C11  C10  118.36  3.000
 6QF  C13  C11  C10  120.04  3.000
 6QF  H14  C14  C15  120.01  3.000
 6QF  H14  C14  C13  119.16  3.000
 6QF  C15  C14  C13  120.84  3.000
 6QF  H3   O19  C5   108.17  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
 6QF  CONST_01  C15  C9   N8   C4   180.00  0.0  0
 6QF  CONST_02  C10  C9   N8   C4     0.00  0.0  0
 6QF  CONST_03  C1   C6   C5   C4     0.00  0.0  0
 6QF  CONST_04  C10  N7   C3   C4     0.00  0.0  0
 6QF  CONST_05  C1   C2   C3   C4     0.00  0.0  0
 6QF  CONST_06  C9   N8   C4   C5   180.00  0.0  0
 6QF  CONST_07  N7   C3   C4   C5   180.00  0.0  0
 6QF  CONST_08  C2   C3   C4   C5     0.00  0.0  0
 6QF  CONST_09  C2   C1   C6   C5     0.00  0.0  0
 6QF  CONST_10  N8   C4   C5   C6   180.00  0.0  0
 6QF  CONST_11  C3   C4   C5   C6     0.00  0.0  0
 6QF  CONST_12  C3   C2   C1   C6     0.00  0.0  0
 6QF  CONST_13  C14  C15  C9   C10    0.00  0.0  0
 6QF  CONST_14  C14  C13  C11  C10    0.00  0.0  0
 6QF  CONST_15  C2   C3   N7   C10  180.00  0.0  0
 6QF  CONST_16  C9   C15  C14  C13    0.00  0.0  0
 6QF  CONST_17  C9   C10  C11  C13    0.00  0.0  0
 6QF  CONST_18  N7   C10  C11  C13  180.00  0.0  0
 6QF  CONST_19  C11  C13  C14  C15    0.00  0.0  0
 6QF  CONST_20  C11  C10  C9   C15    0.00  0.0  0
 6QF  CONST_21  N7   C10  C9   C15  180.00  0.0  0
 6QF  CONST_22  N7   C3   C2   C1   180.00  0.0  0
 6QF  CONST_23  N8   C4   C3   C2   180.00  0.0  0
 6QF  CONST_24  C9   N8   C4   C3     0.00  0.0  0
 6QF  CONST_25  C9   C10  N7   C3     0.00  0.0  0
 6QF  CONST_26  C11  C10  N7   C3   180.00  0.0  0
 6QF  CONST_27  N8   C9   C10  N7     0.00  0.0  0
 6QF  CONST_28  N8   C4   C3   N7     0.00  0.0  0
 6QF  CONST_29  C14  C15  C9   N8   180.00  0.0  0
 6QF  CONST_30  C11  C10  C9   N8   180.00  0.0  0
 6QF  CONST_31  O19  C5   C6   C1   180.00  0.0  0
 6QF  CONST_32  O19  C5   C4   C3   180.00  0.0  0
 6QF  CONST_33  O19  C5   C4   N8     0.00  0.0  0
 6QF  CONST_34  H6   C6   C5   C4   180.00  0.0  0
 6QF  CONST_35  H2   C2   C3   C4   180.00  0.0  0
 6QF  CONST_36  H1   C1   C6   C5   180.00  0.0  0
 6QF  CONST_37  H15  C15  C9   C10  180.00  0.0  0
 6QF  CONST_38  H13  C13  C11  C10  180.00  0.0  0
 6QF  CONST_39  H11  C11  C10  N7     0.00  0.0  0
 6QF  CONST_40  H14  C14  C15  C9   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
 6QF  plan-1  C4   0.020
 6QF  plan-1  C5   0.020
 6QF  plan-1  C6   0.020
 6QF  plan-1  C10  0.020
 6QF  plan-1  C13  0.020
 6QF  plan-1  C15  0.020
 6QF  plan-1  C1   0.020
 6QF  plan-1  C2   0.020
 6QF  plan-1  C3   0.020
 6QF  plan-1  N7   0.020
 6QF  plan-1  N8   0.020
 6QF  plan-1  C9   0.020
 6QF  plan-1  C11  0.020
 6QF  plan-1  C14  0.020
 6QF  plan-1  O19  0.020
 6QF  plan-1  H6   0.020
 6QF  plan-1  H13  0.020
 6QF  plan-1  H15  0.020
 6QF  plan-1  H1   0.020
 6QF  plan-1  H2   0.020
 6QF  plan-1  H11  0.020
 6QF  plan-1  H14  0.020

