# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 03:25:39 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 1,3-bis(oxidanyl)benzo[c]chromen-6-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(O)c2c(OC(=O)c3ccccc23)c1
#
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
 B0E  B0E  1,3-bis(oxidanyl)benzo[c]chromen-6-one  ligand  25  17  .  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_B0E
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
 B0E  C4   C  CR16  0  -0.489   2.7017   1.2555   0.0164
 B0E  C5   C  CR6   0   0.353   1.3396   1.5054  -0.0129
 B0E  C6   C  CR66  0  -0.161   0.3918   0.4542   0.0013
 B0E  C11  C  CR16  0  -0.262  -3.2293  -0.5486  -0.0185
 B0E  C7   C  CR66  0   0.327  -1.0615   0.5883  -0.0215
 B0E  C8   C  CR16  0  -0.358  -1.7613   1.8051  -0.0586
 B0E  C9   C  CR16  0  -0.211  -3.1427   1.8328  -0.0717
 B0E  C10  C  CR16  0  -0.264  -3.8906   0.6593  -0.0523
 B0E  C12  C  CR66  0  -0.247  -1.8340  -0.5891  -0.0022
 B0E  C3   C  CR6   0   0.380   3.1796  -0.0505   0.0628
 B0E  C    C  CR6   0   0.545  -1.2030  -1.9046   0.0380
 B0E  O    O  O     0  -0.415  -1.7792  -2.9624   0.0522
 B0E  C1   C  CR66  0   0.369   0.9335  -0.8340   0.0458
 B0E  C2   C  CR16  0  -0.494   2.2882  -1.1126   0.0774
 B0E  O1   O  O     0  -0.469   0.1401  -1.9367   0.0618
 B0E  O2   O  OH1   0  -0.619   4.5065  -0.2225   0.0949
 B0E  O3   O  OH1   0  -0.623   0.8921   2.7662  -0.0539
 B0E  H1   H  HCR6  0   0.287   3.4036   2.0816   0.0070
 B0E  H2   H  HCR6  0   0.272  -3.7892  -1.4735  -0.0029
 B0E  H3   H  HCR6  0   0.279  -1.2331   2.7419  -0.0754
 B0E  H4   H  HCR6  0   0.271  -3.6457   2.7908  -0.0991
 B0E  H5   H  HCR6  0   0.268  -4.9712   0.6935  -0.0630
 B0E  H6   H  HCR6  0   0.293   2.6284  -2.1404   0.1134
 B0E  H7   H  HOH1  0   0.482   4.7283  -1.1602   0.1401
 B0E  H8   H  HOH1  0   0.488   1.6293   3.3888  -0.0607

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
 B0E  O    C    double    1.205  0.020  1.205
 B0E  O1   C    single    1.344  0.020  1.344
 B0E  O1   C1   single    1.358  0.020  1.358
 B0E  C    C12  single    1.459  0.020  1.459
 B0E  C2   C1   aromatic  1.383  0.020  1.383
 B0E  C2   C3   aromatic  1.387  0.020  1.387
 B0E  C1   C6   aromatic  1.398  0.020  1.398
 B0E  C12  C11  aromatic  1.396  0.020  1.396
 B0E  C12  C7   aromatic  1.408  0.020  1.408
 B0E  C11  C10  aromatic  1.378  0.020  1.378
 B0E  O2   C3   single    1.338  0.020  1.338
 B0E  C3   C4   aromatic  1.391  0.020  1.391
 B0E  C6   C7   aromatic  1.460  0.020  1.460
 B0E  C6   C5   aromatic  1.415  0.020  1.415
 B0E  C10  C9   aromatic  1.392  0.020  1.392
 B0E  C7   C8   aromatic  1.404  0.020  1.404
 B0E  C4   C5   aromatic  1.385  0.020  1.385
 B0E  C5   O3   single    1.338  0.020  1.338
 B0E  C9   C8   aromatic  1.382  0.020  1.382
 B0E  C4   H1   single    0.930  0.020  1.080
 B0E  C11  H2   single    0.930  0.020  1.080
 B0E  C8   H3   single    0.930  0.020  1.080
 B0E  C9   H4   single    0.930  0.020  1.080
 B0E  C10  H5   single    0.930  0.020  1.080
 B0E  C2   H6   single    0.930  0.020  1.080
 B0E  O2   H7   single    0.850  0.020  0.980
 B0E  O3   H8   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
 B0E  H1   C4   C3   119.55  3.000
 B0E  H1   C4   C5   119.93  3.000
 B0E  C3   C4   C5   120.52  3.000
 B0E  O3   C5   C6   118.42  3.000
 B0E  O3   C5   C4   119.96  3.000
 B0E  C6   C5   C4   121.62  3.000
 B0E  C1   C6   C7   118.09  3.000
 B0E  C7   C6   C5   126.75  3.000
 B0E  C1   C6   C5   115.16  3.000
 B0E  H2   C11  C12  119.51  3.000
 B0E  H2   C11  C10  120.12  3.000
 B0E  C12  C11  C10  120.37  3.000
 B0E  C12  C7   C8   116.84  3.000
 B0E  C8   C7   C6   125.18  3.000
 B0E  C12  C7   C6   117.98  3.000
 B0E  H3   C8   C9   118.26  3.000
 B0E  H3   C8   C7   120.69  3.000
 B0E  C9   C8   C7   121.05  3.000
 B0E  H4   C9   C10  119.79  3.000
 B0E  H4   C9   C8   118.86  3.000
 B0E  C10  C9   C8   121.35  3.000
 B0E  H5   C10  C9   120.69  3.000
 B0E  H5   C10  C11  120.51  3.000
 B0E  C9   C10  C11  118.80  3.000
 B0E  C    C12  C7   121.12  3.000
 B0E  C7   C12  C11  121.59  3.000
 B0E  C    C12  C11  117.30  3.000
 B0E  O2   C3   C2   122.59  3.000
 B0E  O2   C3   C4   117.51  3.000
 B0E  C2   C3   C4   119.90  3.000
 B0E  O1   C    O    117.19  3.000
 B0E  O1   C    C12  117.01  3.000
 B0E  O    C    C12  125.80  3.000
 B0E  O1   C1   C2   114.09  3.000
 B0E  C2   C1   C6   124.45  3.000
 B0E  O1   C1   C6   121.46  3.000
 B0E  H6   C2   C1   119.96  3.000
 B0E  H6   C2   C3   121.68  3.000
 B0E  C1   C2   C3   118.36  3.000
 B0E  C1   O1   C    124.34  3.000
 B0E  H7   O2   C3   110.74  3.000
 B0E  H8   O3   C5   110.65  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
 B0E  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 B0E  CONST_02  C1   C6   C5   C4      0.00   0.0  0
 B0E  CONST_03  C7   C6   C5   C4    180.00   0.0  0
 B0E  CONST_04  C2   C1   C6   C5      0.00   0.0  0
 B0E  CONST_05  C12  C7   C6   C5    180.00   0.0  0
 B0E  CONST_06  C8   C7   C6   C5      0.00   0.0  0
 B0E  CONST_07  C2   C3   C4   C5      0.00   0.0  0
 B0E  CONST_08  C3   C2   C1   C6      0.00   0.0  0
 B0E  CONST_09  C11  C12  C7   C6    180.00   0.0  0
 B0E  CONST_10  C9   C8   C7   C6    180.00   0.0  0
 B0E  CONST_11  C3   C4   C5   C6      0.00   0.0  0
 B0E  CONST_12  C8   C7   C12  C11     0.00   0.0  0
 B0E  CONST_13  C8   C9   C10  C11     0.00   0.0  0
 B0E  CONST_14  C10  C11  C12  C7      0.00   0.0  0
 B0E  CONST_15  C2   C1   C6   C7    180.00   0.0  0
 B0E  CONST_16  C10  C9   C8   C7      0.00   0.0  0
 B0E  CONST_17  C1   C6   C7   C8    180.00   0.0  0
 B0E  CONST_18  C12  C11  C10  C9      0.00   0.0  0
 B0E  CONST_19  C12  C7   C8   C9      0.00   0.0  0
 B0E  CONST_20  C1   C6   C7   C12     0.00   0.0  0
 B0E  CONST_21  O2   C3   C4   C5    180.00   0.0  0
 B0E  CONST_22  O3   C5   C6   C7      0.00   0.0  0
 B0E  CONST_23  O3   C5   C4   C3    180.00   0.0  0
 B0E  CONST_24  O2   C3   C2   C1    180.00   0.0  0
 B0E  CONST_25  O3   C5   C6   C1    180.00   0.0  0
 B0E  CONST_26  H6   C2   C3   C4    180.00   0.0  0
 B0E  CONST_27  H3   C8   C7   C6      0.00   0.0  0
 B0E  CONST_28  H1   C4   C5   C6    180.00   0.0  0
 B0E  CONST_29  H4   C9   C10  C11   180.00   0.0  0
 B0E  CONST_30  H2   C11  C12  C7    180.00   0.0  0
 B0E  CONST_31  H5   C10  C9   C8    180.00   0.0  0
 B0E  Var_01    O1   C    C12  C11  -179.61  30.0  1
 B0E  Var_02    C2   C1   O1   C     179.95  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
 B0E  plan-1  C12  0.020
 B0E  plan-1  C    0.020
 B0E  plan-1  O    0.020
 B0E  plan-1  O1   0.020
 B0E  plan-2  C6   0.020
 B0E  plan-2  C11  0.020
 B0E  plan-2  C7   0.020
 B0E  plan-2  C8   0.020
 B0E  plan-2  C9   0.020
 B0E  plan-2  C10  0.020
 B0E  plan-2  C12  0.020
 B0E  plan-2  C    0.020
 B0E  plan-2  H2   0.020
 B0E  plan-2  H3   0.020
 B0E  plan-2  H4   0.020
 B0E  plan-2  H5   0.020
 B0E  plan-3  C4   0.020
 B0E  plan-3  C5   0.020
 B0E  plan-3  C6   0.020
 B0E  plan-3  C7   0.020
 B0E  plan-3  C3   0.020
 B0E  plan-3  C1   0.020
 B0E  plan-3  C2   0.020
 B0E  plan-3  O1   0.020
 B0E  plan-3  O2   0.020
 B0E  plan-3  O3   0.020
 B0E  plan-3  H1   0.020
 B0E  plan-3  H6   0.020

