# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 11:28:01 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 6-amino-5-iodo-2H-chromen-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc2OC(=O)C=Cc2c1I
#
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
 32Y  32Y  6-amino-5-iodo-2H-chromen-2-one  ligand  19  13  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_32Y
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
 32Y  C10  C  CR16  0  -0.139  -1.2434   1.3839  -0.0479
 32Y  C11  C  CR66  0   0.101  -0.9254  -0.0195  -0.0426
 32Y  C12  C  CR6   0  -0.420   0.3706  -0.5687  -0.0695
 32Y  C02  C  CR6   0   0.382   0.5837  -1.9470  -0.0502
 32Y  C03  C  CR16  0  -0.328  -0.5573  -2.7748  -0.0176
 32Y  C04  C  CR16  0  -0.310  -1.8322  -2.2669  -0.0041
 32Y  C05  C  CR66  0   0.349  -2.0128  -0.8911  -0.0127
 32Y  O06  O  O     0  -0.461  -3.2907  -0.4360   0.0080
 32Y  C07  C  CR6   0   0.542  -3.6234   0.8746   0.0042
 32Y  O08  O  O     0  -0.435  -4.7954   1.1592   0.0250
 32Y  C09  C  CR16  0  -0.458  -2.5180   1.8085  -0.0253
 32Y  I13  I  I     0   0.086   2.0480   0.7010  -0.1699
 32Y  H1   H  HCR6  0   0.290  -0.4511   2.1192  -0.0682
 32Y  H2   H  HNH2  0   0.392   1.8455  -3.5120   0.1031
 32Y  H3   H  HNH2  0   0.387   2.5959  -2.0398   0.3020
 32Y  H4   H  HCR6  0   0.287  -0.4178  -3.8487  -0.0028
 32Y  H5   H  HCR6  0   0.291  -2.6861  -2.9304   0.0201
 32Y  H6   H  HCR6  0   0.297  -2.7587   2.8621  -0.0273
 32Y  N01  N  NH2   0  -0.853   1.8242  -2.5300  -0.1213

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
 32Y  N01  C02  single    1.373  0.020  1.373
 32Y  C02  C03  aromatic  1.410  0.020  1.410
 32Y  C02  C12  aromatic  1.395  0.020  1.395
 32Y  I13  C12  single    2.106  0.020  2.106
 32Y  C03  C04  aromatic  1.372  0.020  1.372
 32Y  C12  C11  aromatic  1.408  0.020  1.408
 32Y  C04  C05  aromatic  1.388  0.020  1.388
 32Y  C11  C05  aromatic  1.394  0.020  1.394
 32Y  C11  C10  single    1.439  0.020  1.439
 32Y  C05  O06  single    1.357  0.020  1.357
 32Y  C10  C09  double    1.344  0.020  1.344
 32Y  O06  C07  single    1.352  0.020  1.352
 32Y  C09  C07  single    1.447  0.020  1.447
 32Y  C07  O08  double    1.206  0.020  1.206
 32Y  C10  H1   single    0.930  0.020  1.080
 32Y  N01  H2   single    0.890  0.020  1.040
 32Y  N01  H3   single    0.890  0.020  1.040
 32Y  C03  H4   single    0.930  0.020  1.080
 32Y  C04  H5   single    0.930  0.020  1.080
 32Y  C09  H6   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
 32Y  H1   C10  C09  118.72  3.000
 32Y  H1   C10  C11  120.09  3.000
 32Y  C09  C10  C11  121.18  3.000
 32Y  C05  C11  C12  118.33  3.000
 32Y  C05  C11  C10  115.94  3.000
 32Y  C12  C11  C10  125.72  3.000
 32Y  I13  C12  C02  118.34  3.000
 32Y  I13  C12  C11  119.93  3.000
 32Y  C02  C12  C11  121.73  3.000
 32Y  C03  C02  N01  118.89  3.000
 32Y  C03  C02  C12  117.18  3.000
 32Y  N01  C02  C12  123.86  3.000
 32Y  H4   C03  C04  119.11  3.000
 32Y  H4   C03  C02  118.57  3.000
 32Y  C04  C03  C02  122.32  3.000
 32Y  H5   C04  C05  120.37  3.000
 32Y  H5   C04  C03  120.44  3.000
 32Y  C05  C04  C03  119.19  3.000
 32Y  O06  C05  C04  117.07  3.000
 32Y  O06  C05  C11  121.70  3.000
 32Y  C04  C05  C11  121.24  3.000
 32Y  C07  O06  C05  123.84  3.000
 32Y  C09  C07  O08  126.16  3.000
 32Y  O08  C07  O06  117.89  3.000
 32Y  C09  C07  O06  115.95  3.000
 32Y  H6   C09  C07  117.33  3.000
 32Y  H6   C09  C10  121.28  3.000
 32Y  C07  C09  C10  121.39  3.000
 32Y  H3   N01  H2   111.37  3.000
 32Y  H3   N01  C02  117.63  3.000
 32Y  H2   N01  C02  114.94  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
 32Y  CONST_01  C03  C02  C12  C11    0.00   0.0  0
 32Y  CONST_02  C03  C04  C05  C11    0.00   0.0  0
 32Y  CONST_03  C04  C03  C02  C12    0.00   0.0  0
 32Y  CONST_04  C04  C05  C11  C12    0.00   0.0  0
 32Y  CONST_05  C05  C04  C03  C02    0.00   0.0  0
 32Y  CONST_06  C05  C11  C12  C02    0.00   0.0  0
 32Y  CONST_07  I13  C12  C11  C10    0.00   0.0  0
 32Y  CONST_08  N01  C02  C12  C11  180.00   0.0  0
 32Y  CONST_09  C04  C03  C02  N01  180.00   0.0  0
 32Y  CONST_10  I13  C12  C02  C03  180.00   0.0  0
 32Y  CONST_11  I13  C12  C11  C05  180.00   0.0  0
 32Y  CONST_12  H5   C04  C05  C11  180.00   0.0  0
 32Y  CONST_13  H4   C03  C02  C12  180.00   0.0  0
 32Y  CONST_14  H2   N01  C02  C12  180.00   0.0  0
 32Y  Var_01    O06  C07  C09  C10    0.03  30.0  1
 32Y  Var_02    C07  C09  C10  C11   -0.05  30.0  1
 32Y  Var_03    C09  C10  C11  C12  179.75  30.0  1
 32Y  Var_04    C09  C07  O06  C05    0.06  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
 32Y  plan-1  C10  0.020
 32Y  plan-1  C11  0.020
 32Y  plan-1  C12  0.020
 32Y  plan-1  C02  0.020
 32Y  plan-1  C03  0.020
 32Y  plan-1  C04  0.020
 32Y  plan-1  C05  0.020
 32Y  plan-1  O06  0.020
 32Y  plan-1  I13  0.020
 32Y  plan-1  H4   0.020
 32Y  plan-1  H5   0.020
 32Y  plan-1  N01  0.020
 32Y  plan-2  C02  0.020
 32Y  plan-2  H2   0.020
 32Y  plan-2  H3   0.020
 32Y  plan-2  N01  0.020
 32Y  plan-3  O06  0.020
 32Y  plan-3  C07  0.020
 32Y  plan-3  O08  0.020
 32Y  plan-3  C09  0.020

