# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 23:14:52 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 6-chloro-7-hydroxy-4-methyl-2H-chromen-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=CC(=O)Oc2cc(O)c(Cl)cc12
#
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
 XZZ  XZZ  6-chloro-7-hydroxy-4-methyl-2H-chromen-2-one  ligand  21  14  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XZZ
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
 XZZ  C5    C   CR16  0  -0.280   0.8314   1.0741   0.0314
 XZZ  CL    CL  CL    0  -0.094   3.5177   0.8528   0.0781
 XZZ  C6    C   CR6   0  -0.136   1.9101   0.2250   0.0807
 XZZ  C7    C   CR6   0   0.434   1.7288  -1.1668   0.1339
 XZZ  C2    C   CR6   0   0.551  -3.0145  -0.6323   0.0489
 XZZ  C3    C   CR16  0  -0.552  -2.8641   0.8011  -0.0083
 XZZ  C4    C   CR6   0   0.275  -1.6540   1.4019  -0.0155
 XZZ  O2    O   O     0  -0.435  -4.0561  -1.2401   0.0608
 XZZ  O1    O   O     0  -0.468  -1.8691  -1.3682   0.0952
 XZZ  CM4   C   CH3   0  -0.750  -1.5209   2.8857  -0.0718
 XZZ  C4A   C   CR66  0  -0.062  -0.4740   0.5723   0.0338
 XZZ  C8A   C   CR66  0   0.405  -0.6401  -0.8117   0.0876
 XZZ  C8    C   CR16  0  -0.469   0.4395  -1.6784   0.1363
 XZZ  O7    O   OH1   0  -0.596   2.8168  -1.9330   0.1804
 XZZ  H5    H   HCR6  0   0.294   0.9984   2.1418  -0.0102
 XZZ  HM41  H   HCH3  0   0.271  -2.4955   3.3669  -0.1023
 XZZ  HM42  H   HCH3  0   0.267  -0.9804   3.2599   0.7993
 XZZ  HM43  H   HCH3  0   0.267  -0.9600   3.1934  -0.9561
 XZZ  H3    H   HCR6  0   0.282  -3.7763   1.3810  -0.0452
 XZZ  H8    H   HCR6  0   0.307   0.2740  -2.7486   0.1772
 XZZ  H7    H   HOH1  0   0.491   2.5784  -2.8679   0.2035

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
 XZZ  CL   C6    single    1.726  0.020  1.726
 XZZ  C6   C5    aromatic  1.374  0.020  1.374
 XZZ  C6   C7    aromatic  1.405  0.020  1.405
 XZZ  C5   C4A   aromatic  1.398  0.020  1.398
 XZZ  C4A  C4    single    1.443  0.020  1.443
 XZZ  C4A  C8A   aromatic  1.395  0.020  1.395
 XZZ  C4   CM4   single    1.491  0.020  1.491
 XZZ  C4   C3    double    1.351  0.020  1.351
 XZZ  C3   C2    single    1.442  0.020  1.442
 XZZ  C2   O2    double    1.206  0.020  1.206
 XZZ  C2   O1    single    1.362  0.020  1.362
 XZZ  O1   C8A   single    1.349  0.020  1.349
 XZZ  C8A  C8    aromatic  1.385  0.020  1.385
 XZZ  C8   C7    aromatic  1.387  0.020  1.387
 XZZ  C7   O7    single    1.332  0.020  1.332
 XZZ  C5   H5    single    0.930  0.020  1.080
 XZZ  CM4  HM41  single    0.970  0.020  1.090
 XZZ  CM4  HM42  single    0.970  0.020  1.090
 XZZ  CM4  HM43  single    0.970  0.020  1.090
 XZZ  C3   H3    single    0.930  0.020  1.080
 XZZ  C8   H8    single    0.930  0.020  1.080
 XZZ  O7   H7    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
 XZZ  H5    C5   C4A   119.90  3.000
 XZZ  H5    C5   C6    119.36  3.000
 XZZ  C4A   C5   C6    120.74  3.000
 XZZ  C7    C6   CL    118.74  3.000
 XZZ  C7    C6   C5    120.83  3.000
 XZZ  CL    C6   C5    120.43  3.000
 XZZ  O7    C7   C8    123.17  3.000
 XZZ  O7    C7   C6    117.78  3.000
 XZZ  C8    C7   C6    119.05  3.000
 XZZ  O1    C2   O2    116.98  3.000
 XZZ  O1    C2   C3    116.78  3.000
 XZZ  O2    C2   C3    126.25  3.000
 XZZ  H3    C3   C4    121.12  3.000
 XZZ  H3    C3   C2    116.50  3.000
 XZZ  C4    C3   C2    122.38  3.000
 XZZ  C4A   C4   CM4   120.02  3.000
 XZZ  CM4   C4   C3    121.52  3.000
 XZZ  C4A   C4   C3    118.46  3.000
 XZZ  C8A   O1   C2    122.88  3.000
 XZZ  HM43  CM4  HM42  107.19  3.000
 XZZ  HM43  CM4  HM41  108.25  3.000
 XZZ  HM42  CM4  HM41  108.34  3.000
 XZZ  HM43  CM4  C4    110.92  3.000
 XZZ  HM42  CM4  C4    110.81  3.000
 XZZ  HM41  CM4  C4    111.19  3.000
 XZZ  C8A   C4A  C4    118.31  3.000
 XZZ  C8A   C4A  C5    117.85  3.000
 XZZ  C4    C4A  C5    123.84  3.000
 XZZ  C8    C8A  C4A   121.96  3.000
 XZZ  C8    C8A  O1    116.85  3.000
 XZZ  C4A   C8A  O1    121.19  3.000
 XZZ  H8    C8   C8A   120.01  3.000
 XZZ  H8    C8   C7    120.42  3.000
 XZZ  C8A   C8   C7    119.57  3.000
 XZZ  H7    O7   C7    110.88  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
 XZZ  CONST_01  C8    C7   C6   C5     0.00   0.0  0
 XZZ  CONST_02  C8    C8A  C4A  C5     0.00   0.0  0
 XZZ  CONST_03  C8A   C4A  C5   C6     0.00   0.0  0
 XZZ  CONST_04  C8A   C8   C7   C6     0.00   0.0  0
 XZZ  CONST_05  C4A   C5   C6   C7     0.00   0.0  0
 XZZ  CONST_06  C4A   C8A  C8   C7     0.00   0.0  0
 XZZ  CONST_07  O7    C7   C6   C5   180.00   0.0  0
 XZZ  CONST_08  C4A   C5   C6   CL   180.00   0.0  0
 XZZ  CONST_09  C8    C7   C6   CL   180.00   0.0  0
 XZZ  CONST_10  O7    C7   C8   C8A  180.00   0.0  0
 XZZ  CONST_11  H8    C8   C7   C6   180.00   0.0  0
 XZZ  CONST_12  H5    C5   C6   C7   180.00   0.0  0
 XZZ  Var_01    C3    C4   C4A  C5   179.98  30.0  1
 XZZ  Var_02    C4A   C4   C3   C2     0.10  30.0  1
 XZZ  Var_03    C4A   C8A  O1   C2     0.14  30.0  1
 XZZ  Var_04    O1    C2   C3   C4    -0.04  30.0  1
 XZZ  Var_05    HM41  CM4  C4   C3     0.08  30.0  3

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
 XZZ  plan-1  C2   0.020
 XZZ  plan-1  C3   0.020
 XZZ  plan-1  O2   0.020
 XZZ  plan-1  O1   0.020
 XZZ  plan-2  C5   0.020
 XZZ  plan-2  CL   0.020
 XZZ  plan-2  C6   0.020
 XZZ  plan-2  C7   0.020
 XZZ  plan-2  C4   0.020
 XZZ  plan-2  O1   0.020
 XZZ  plan-2  C4A  0.020
 XZZ  plan-2  C8A  0.020
 XZZ  plan-2  C8   0.020
 XZZ  plan-2  O7   0.020
 XZZ  plan-2  H5   0.020
 XZZ  plan-2  H8   0.020

