# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 17:08:44 2022
#   Inital geometry file: a 52 line input string
#   Ligand name: 8-hydroxy-2H-chromen-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc2C=CC(=O)Oc12
#
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
 8CM  8CM  8-hydroxy-2H-chromen-2-one  ligand  18  12  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8CM
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
 8CM  C5   C  CR16  0  -0.287   1.5067  -1.8574   0.0451
 8CM  C6   C  CR16  0  -0.189   2.6835  -1.1385  -0.0036
 8CM  C7   C  CR16  0  -0.382   2.6671   0.2523  -0.0924
 8CM  C8   C  CR6   0   0.314   1.4688   0.9494  -0.1312
 8CM  C1A  C  CR66  0   0.224   0.2822   0.2142  -0.0800
 8CM  C4A  C  CR66  0   0.080   0.2879  -1.1738   0.0072
 8CM  C4   C  CR16  0  -0.238  -0.9930  -1.8228   0.0532
 8CM  C3   C  CR16  0  -0.399  -2.1313  -1.1092   0.0138
 8CM  C2   C  CR6   0   0.511  -2.1062   0.3363  -0.0813
 8CM  O1   O  O     0  -0.461  -0.8780   0.9152  -0.1233
 8CM  O2   O  OC    0  -0.419  -3.0648   1.0657  -0.1126
 8CM  O8   O  OH1   0  -0.614   1.4909   2.2897  -0.2127
 8CM  H5   H  HCR6  0   0.266   1.5130  -2.9378   0.1128
 8CM  H6   H  HCR6  0   0.277   3.6372  -1.6486   0.0291
 8CM  H7   H  HCR6  0   0.256   3.5962   0.8053  -0.1299
 8CM  H4   H  HCR6  0   0.292  -1.0273  -2.9031   0.1199
 8CM  H3   H  HCR6  0   0.295  -3.1008  -1.5863   0.0501
 8CM  HO8  H  HOH1  0   0.476   0.5984   2.6522  -0.2714

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
 8CM  C5   C6   aromatic  1.380  0.020  1.380
 8CM  C5   C4A  aromatic  1.398  0.020  1.398
 8CM  C5   H5   single    0.930  0.020  1.080
 8CM  C6   C7   aromatic  1.394  0.020  1.394
 8CM  C6   H6   single    0.930  0.020  1.080
 8CM  C7   C8   aromatic  1.387  0.020  1.387
 8CM  C7   H7   single    0.930  0.020  1.080
 8CM  C8   C1A  aromatic  1.397  0.020  1.397
 8CM  C8   O8   single    1.343  0.020  1.343
 8CM  C1A  C4A  aromatic  1.391  0.020  1.391
 8CM  C1A  O1   aromatic  1.356  0.020  1.356
 8CM  C4A  C4   aromatic  1.437  0.020  1.437
 8CM  C4   C3   aromatic  1.344  0.020  1.344
 8CM  C4   H4   single    0.930  0.020  1.080
 8CM  C3   C2   aromatic  1.449  0.020  1.449
 8CM  C3   H3   single    0.930  0.020  1.080
 8CM  C2   O1   aromatic  1.358  0.020  1.358
 8CM  C2   O2   double    1.205  0.020  1.205
 8CM  O8   HO8  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
 8CM  H5   C5   C4A  119.66  3.000
 8CM  H5   C5   C6   121.15  3.000
 8CM  C4A  C5   C6   119.19  3.000
 8CM  H6   C6   C7   118.86  3.000
 8CM  H6   C6   C5   120.33  3.000
 8CM  C7   C6   C5   120.81  3.000
 8CM  H7   C7   C8   118.95  3.000
 8CM  H7   C7   C6   120.15  3.000
 8CM  C8   C7   C6   120.90  3.000
 8CM  O8   C8   C1A  122.79  3.000
 8CM  O8   C8   C7   119.29  3.000
 8CM  C1A  C8   C7   117.93  3.000
 8CM  O1   C1A  C4A  121.42  3.000
 8CM  O1   C1A  C8   116.97  3.000
 8CM  C4A  C1A  C8   121.61  3.000
 8CM  C4   C4A  C1A  116.70  3.000
 8CM  C4   C4A  C5   123.75  3.000
 8CM  C1A  C4A  C5   119.56  3.000
 8CM  H4   C4   C3   120.31  3.000
 8CM  H4   C4   C4A  118.74  3.000
 8CM  C3   C4   C4A  120.95  3.000
 8CM  H3   C3   C2   117.26  3.000
 8CM  H3   C3   C4   121.62  3.000
 8CM  C2   C3   C4   121.12  3.000
 8CM  O2   C2   O1   117.42  3.000
 8CM  O2   C2   C3   126.29  3.000
 8CM  O1   C2   C3   116.29  3.000
 8CM  C2   O1   C1A  123.51  3.000
 8CM  HO8  O8   C8   111.31  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
 8CM  CONST_01  C8   C7   C6   C5     0.00  0.0  0
 8CM  CONST_02  C8   C1A  C4A  C5     0.00  0.0  0
 8CM  CONST_03  O1   C1A  C4A  C5   180.00  0.0  0
 8CM  CONST_04  C3   C4   C4A  C5   180.00  0.0  0
 8CM  CONST_05  C1A  C4A  C5   C6     0.00  0.0  0
 8CM  CONST_06  C4   C4A  C5   C6   180.00  0.0  0
 8CM  CONST_07  C1A  C8   C7   C6     0.00  0.0  0
 8CM  CONST_08  C4A  C5   C6   C7     0.00  0.0  0
 8CM  CONST_09  C4A  C1A  C8   C7     0.00  0.0  0
 8CM  CONST_10  O1   C1A  C8   C7   180.00  0.0  0
 8CM  CONST_11  C4   C4A  C1A  C8   180.00  0.0  0
 8CM  CONST_12  C2   O1   C1A  C8   180.00  0.0  0
 8CM  CONST_13  C3   C4   C4A  C1A    0.00  0.0  0
 8CM  CONST_14  C3   C2   O1   C1A    0.00  0.0  0
 8CM  CONST_15  C2   O1   C1A  C4A    0.00  0.0  0
 8CM  CONST_16  C2   C3   C4   C4A    0.00  0.0  0
 8CM  CONST_17  O1   C1A  C4A  C4     0.00  0.0  0
 8CM  CONST_18  O1   C2   C3   C4     0.00  0.0  0
 8CM  CONST_19  O8   C8   C7   C6   180.00  0.0  0
 8CM  CONST_20  O2   C2   O1   C1A  180.00  0.0  0
 8CM  CONST_21  O8   C8   C1A  C4A  180.00  0.0  0
 8CM  CONST_22  O2   C2   C3   C4   180.00  0.0  0
 8CM  CONST_23  O8   C8   C1A  O1     0.00  0.0  0
 8CM  CONST_24  H7   C7   C6   C5   180.00  0.0  0
 8CM  CONST_25  H4   C4   C4A  C5     0.00  0.0  0
 8CM  CONST_26  H5   C5   C6   C7   180.00  0.0  0
 8CM  CONST_27  H6   C6   C7   C8   180.00  0.0  0
 8CM  CONST_28  H3   C3   C4   C4A  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
 8CM  plan-1  C3   0.020
 8CM  plan-1  C2   0.020
 8CM  plan-1  O1   0.020
 8CM  plan-1  O2   0.020
 8CM  plan-2  C5   0.020
 8CM  plan-2  C6   0.020
 8CM  plan-2  C7   0.020
 8CM  plan-2  C8   0.020
 8CM  plan-2  C1A  0.020
 8CM  plan-2  C4A  0.020
 8CM  plan-2  C4   0.020
 8CM  plan-2  O1   0.020
 8CM  plan-2  O8   0.020
 8CM  plan-2  H5   0.020
 8CM  plan-2  H6   0.020
 8CM  plan-2  H7   0.020

