# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  9 22:39:44 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 4-methyl-2H-chromen-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=CC(=O)Oc2ccccc12
#
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
 ZZ1  ZZ1  4-methyl-2H-chromen-2-one  ligand  20  12  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZZ1
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
 ZZ1  O8    O  OC    0  -0.438   3.0379  -1.3186  -0.0189
 ZZ1  C8    C  CR6   0   0.551   2.0061  -0.6930  -0.0120
 ZZ1  O1    O  O     0  -0.466   0.8489  -1.4016   0.0015
 ZZ1  C11   C  CR66  0   0.375  -0.3724  -0.8174   0.0051
 ZZ1  C10   C  CR16  0  -0.319  -1.4760  -1.6596   0.0156
 ZZ1  C1    C  CR16  0  -0.255  -2.7418  -1.1037   0.0180
 ZZ1  C2    C  CR16  0  -0.243  -2.9096   0.2807   0.0106
 ZZ1  C3    C  CR16  0  -0.329  -1.8040   1.1068   0.0013
 ZZ1  C4    C  CR66  0  -0.031  -0.5107   0.5712  -0.0019
 ZZ1  C5    C  CR6   0   0.264   0.6936   1.3750  -0.0119
 ZZ1  C6    C  CH3   0  -0.747   0.5975   2.8629  -0.0166
 ZZ1  C7    C  CR16  0  -0.543   1.8880   0.7467  -0.0165
 ZZ1  H10   H  HCR6  0   0.283  -1.3377  -2.7329   0.0207
 ZZ1  H1    H  HCR6  0   0.274  -3.6059  -1.7543   0.0250
 ZZ1  H2    H  HCR6  0   0.268  -3.9035   0.7067   0.0120
 ZZ1  H3    H  HCR6  0   0.273  -1.9364   2.1805  -0.0035
 ZZ1  H6C1  H  HCH3  0   0.269   1.5841   3.3200  -0.0198
 ZZ1  H6C2  H  HCH3  0   0.266   0.0533   3.2141  -0.8951
 ZZ1  H6C3  H  HCH3  0   0.266   0.0560   3.2199   0.8610
 ZZ1  H7    H  HCR6  0   0.282   2.8139   1.3060  -0.0241

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
 ZZ1  O8   C8    double    1.207  0.020  1.207
 ZZ1  C8   O1    aromatic  1.357  0.020  1.357
 ZZ1  C8   C7    aromatic  1.445  0.020  1.445
 ZZ1  O1   C11   aromatic  1.354  0.020  1.354
 ZZ1  C11  C10   aromatic  1.388  0.020  1.388
 ZZ1  C11  C4    aromatic  1.396  0.020  1.396
 ZZ1  C10  C1    aromatic  1.383  0.020  1.383
 ZZ1  C10  H10   single    0.930  0.020  1.080
 ZZ1  C1   C2    aromatic  1.395  0.020  1.395
 ZZ1  C1   H1    single    0.930  0.020  1.080
 ZZ1  C2   C3    aromatic  1.380  0.020  1.380
 ZZ1  C2   H2    single    0.930  0.020  1.080
 ZZ1  C3   C4    aromatic  1.400  0.020  1.400
 ZZ1  C3   H3    single    0.930  0.020  1.080
 ZZ1  C4   C5    aromatic  1.448  0.020  1.448
 ZZ1  C5   C6    single    1.491  0.020  1.491
 ZZ1  C5   C7    aromatic  1.350  0.020  1.350
 ZZ1  C6   H6C1  single    0.970  0.020  1.090
 ZZ1  C6   H6C2  single    0.970  0.020  1.090
 ZZ1  C6   H6C3  single    0.970  0.020  1.090
 ZZ1  C7   H7    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
 ZZ1  C7    C8   O1    116.79  3.000
 ZZ1  C7    C8   O8    125.92  3.000
 ZZ1  O1    C8   O8    117.29  3.000
 ZZ1  C11   O1   C8    122.95  3.000
 ZZ1  C4    C11  C10   121.66  3.000
 ZZ1  C4    C11  O1    121.25  3.000
 ZZ1  C10   C11  O1    117.09  3.000
 ZZ1  H10   C10  C1    121.05  3.000
 ZZ1  H10   C10  C11   120.00  3.000
 ZZ1  C1    C10  C11   118.94  3.000
 ZZ1  H1    C1   C2    120.07  3.000
 ZZ1  H1    C1   C10   119.31  3.000
 ZZ1  C2    C1   C10   120.62  3.000
 ZZ1  H2    C2   C3    120.03  3.000
 ZZ1  H2    C2   C1    120.11  3.000
 ZZ1  C3    C2   C1    119.86  3.000
 ZZ1  H3    C3   C4    119.53  3.000
 ZZ1  H3    C3   C2    119.74  3.000
 ZZ1  C4    C3   C2    120.74  3.000
 ZZ1  C5    C4   C3    123.78  3.000
 ZZ1  C5    C4   C11   118.03  3.000
 ZZ1  C3    C4   C11   118.18  3.000
 ZZ1  C7    C5   C6    121.44  3.000
 ZZ1  C7    C5   C4    118.54  3.000
 ZZ1  C6    C5   C4    120.02  3.000
 ZZ1  H6C3  C6   H6C2  107.14  3.000
 ZZ1  H6C3  C6   H6C1  108.36  3.000
 ZZ1  H6C2  C6   H6C1  108.35  3.000
 ZZ1  H6C3  C6   C5    110.85  3.000
 ZZ1  H6C2  C6   C5    110.84  3.000
 ZZ1  H6C1  C6   C5    111.16  3.000
 ZZ1  H7    C7   C5    121.12  3.000
 ZZ1  H7    C7   C8    116.44  3.000
 ZZ1  C5    C7   C8    122.43  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
 ZZ1  CONST_01  C10   C11  O1   C8   180.00   0.0  0
 ZZ1  CONST_02  C4    C11  O1   C8     0.00   0.0  0
 ZZ1  CONST_03  C4    C5   C7   C8     0.00   0.0  0
 ZZ1  CONST_04  C5    C7   C8   O1     0.00   0.0  0
 ZZ1  CONST_05  C1    C10  C11  O1   180.00   0.0  0
 ZZ1  CONST_06  C3    C4   C11  O1   180.00   0.0  0
 ZZ1  CONST_07  C5    C4   C11  O1     0.00   0.0  0
 ZZ1  CONST_08  C7    C8   O1   C11    0.00   0.0  0
 ZZ1  CONST_09  C2    C1   C10  C11    0.00   0.0  0
 ZZ1  CONST_10  C2    C3   C4   C11    0.00   0.0  0
 ZZ1  CONST_11  C7    C5   C4   C11    0.00   0.0  0
 ZZ1  CONST_12  C3    C4   C11  C10    0.00   0.0  0
 ZZ1  CONST_13  C5    C4   C11  C10  180.00   0.0  0
 ZZ1  CONST_14  C3    C2   C1   C10    0.00   0.0  0
 ZZ1  CONST_15  C4    C11  C10  C1     0.00   0.0  0
 ZZ1  CONST_16  C4    C3   C2   C1     0.00   0.0  0
 ZZ1  CONST_17  C5    C4   C3   C2   180.00   0.0  0
 ZZ1  CONST_18  C7    C5   C4   C3   180.00   0.0  0
 ZZ1  CONST_19  C11   O1   C8   O8   180.00   0.0  0
 ZZ1  CONST_20  C5    C7   C8   O8   180.00   0.0  0
 ZZ1  CONST_21  C6    C5   C7   C8   180.00   0.0  0
 ZZ1  CONST_22  C6    C5   C4   C11  180.00   0.0  0
 ZZ1  CONST_23  C6    C5   C4   C3     0.00   0.0  0
 ZZ1  CONST_24  H7    C7   C8   O1   180.00   0.0  0
 ZZ1  CONST_25  H10   C10  C11  O1     0.00   0.0  0
 ZZ1  CONST_26  H1    C1   C10  C11  180.00   0.0  0
 ZZ1  CONST_27  H3    C3   C4   C11  180.00   0.0  0
 ZZ1  CONST_28  H2    C2   C1   C10  180.00   0.0  0
 ZZ1  Var_01    H6C1  C6   C5   C4   179.76  30.0  2

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
 ZZ1  plan-1  O8   0.020
 ZZ1  plan-1  C8   0.020
 ZZ1  plan-1  O1   0.020
 ZZ1  plan-1  C7   0.020
 ZZ1  plan-2  O1   0.020
 ZZ1  plan-2  C11  0.020
 ZZ1  plan-2  C10  0.020
 ZZ1  plan-2  C1   0.020
 ZZ1  plan-2  C2   0.020
 ZZ1  plan-2  C3   0.020
 ZZ1  plan-2  C4   0.020
 ZZ1  plan-2  C5   0.020
 ZZ1  plan-2  H10  0.020
 ZZ1  plan-2  H1   0.020
 ZZ1  plan-2  H2   0.020
 ZZ1  plan-2  H3   0.020

