# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 09:59:39 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: [(7-methoxy-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2C(=CC(=O)Oc2c1)C[P](O)(O)=O
#
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
 FUJ  FUJ  '[(7-methoxy-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid'  ligand  27  18  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FUJ
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
 FUJ  C01  C  CH3    0  -0.441   5.5691   1.6855  -0.0132
 FUJ  C03  C  CR6    0   0.392   3.5705   0.4087   0.0066
 FUJ  C04  C  CR16   0  -0.371   2.7651   1.5538  -0.0060
 FUJ  C05  C  CR16   0  -0.313   1.3912   1.4193  -0.0016
 FUJ  C13  C  CR16   0  -0.585  -1.1308  -1.2967   0.0584
 FUJ  C17  C  CR66   0   0.395   1.6010  -0.9529   0.0294
 FUJ  C18  C  CR16   0  -0.430   2.9799  -0.8518   0.0240
 FUJ  C06  C  CR66   0  -0.062   0.7676   0.1696   0.0160
 FUJ  C07  C  CR6    0   0.312  -0.6706  -0.0240   0.0290
 FUJ  C08  C  CH2    0  -0.850  -1.5711   1.1677   0.0141
 FUJ  C14  C  CR6    0   0.546  -0.2559  -2.4394   0.0675
 FUJ  O02  O  O2     0  -0.466   4.9100   0.4320   0.0040
 FUJ  O10  O  OP    -1  -0.902  -3.7848   0.1565   1.2361
 FUJ  O11  O  OP    -1  -0.895  -3.9425   2.3771  -0.0500
 FUJ  O12  O  O      0  -0.902  -3.7118   0.1598  -1.3314
 FUJ  O15  O  O      0  -0.452  -0.5979  -3.5996   0.0876
 FUJ  O16  O  O      0  -0.472   1.0848  -2.2025   0.0497
 FUJ  P09  P  P      0   1.198  -3.4328   0.9308  -0.0385
 FUJ  H1   H  HCH3   0   0.234   5.3298   2.2827   0.8697
 FUJ  H2   H  HCH3   0   0.264   6.6346   1.4714  -0.0147
 FUJ  H3   H  HCH3   0   0.234   5.3228   2.2614  -0.9082
 FUJ  H4   H  HCR6   0   0.285   3.1945   2.5458  -0.0191
 FUJ  H5   H  HCR6   0   0.270   0.7812   2.3125  -0.0103
 FUJ  H6   H  HCR6   0   0.266  -2.1901  -1.5010   0.0828
 FUJ  H7   H  HCR6   0   0.282   3.5952  -1.7427   0.0343
 FUJ  H8   H  HCH2   0   0.232  -1.3245   1.7798   0.8904
 FUJ  H9   H  HCH2   0   0.230  -1.2832   1.7916  -0.8406

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
 FUJ  O02  C01  single    1.416  0.020  1.416
 FUJ  O02  C03  single    1.340  0.020  1.340
 FUJ  O15  C14  double    1.210  0.020  1.210
 FUJ  O16  C14  single    1.362  0.020  1.362
 FUJ  O16  C17  single    1.352  0.020  1.352
 FUJ  C18  C03  aromatic  1.392  0.020  1.392
 FUJ  C18  C17  aromatic  1.383  0.020  1.383
 FUJ  C14  C13  single    1.439  0.020  1.439
 FUJ  C03  C04  aromatic  1.400  0.020  1.400
 FUJ  C17  C06  aromatic  1.398  0.020  1.398
 FUJ  C13  C07  double    1.354  0.020  1.354
 FUJ  C04  C05  aromatic  1.380  0.020  1.380
 FUJ  C06  C07  single    1.451  0.020  1.451
 FUJ  C06  C05  aromatic  1.397  0.020  1.397
 FUJ  C07  C08  single    1.494  0.020  1.494
 FUJ  C08  P09  single    1.877  0.020  1.877
 FUJ  O12  P09  deloc     1.531  0.020  1.531
 FUJ  O11  P09  deloc     1.534  0.020  1.534
 FUJ  P09  O10  deloc     1.532  0.020  1.532
 FUJ  C01  H1   single    0.970  0.020  1.090
 FUJ  C01  H2   single    0.970  0.020  1.090
 FUJ  C01  H3   single    0.970  0.020  1.090
 FUJ  C04  H4   single    0.930  0.020  1.080
 FUJ  C05  H5   single    0.930  0.020  1.080
 FUJ  C13  H6   single    0.930  0.020  1.080
 FUJ  C18  H7   single    0.930  0.020  1.080
 FUJ  C08  H8   single    0.970  0.020  1.090
 FUJ  C08  H9   single    0.970  0.020  1.090

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
 FUJ  H3   C01  H2   108.90  3.000
 FUJ  H3   C01  H1   108.93  3.000
 FUJ  H2   C01  H1   108.88  3.000
 FUJ  H3   C01  O02  111.82  3.000
 FUJ  H2   C01  O02  106.37  3.000
 FUJ  H1   C01  O02  111.84  3.000
 FUJ  O02  C03  C18  116.10  3.000
 FUJ  C18  C03  C04  119.77  3.000
 FUJ  O02  C03  C04  124.12  3.000
 FUJ  H4   C04  C05  119.00  3.000
 FUJ  H4   C04  C03  121.47  3.000
 FUJ  C05  C04  C03  119.53  3.000
 FUJ  H5   C05  C06  119.15  3.000
 FUJ  H5   C05  C04  118.74  3.000
 FUJ  C06  C05  C04  122.11  3.000
 FUJ  H6   C13  C14  116.51  3.000
 FUJ  H6   C13  C07  120.81  3.000
 FUJ  C14  C13  C07  122.68  3.000
 FUJ  O16  C17  C06  120.96  3.000
 FUJ  C06  C17  C18  122.40  3.000
 FUJ  O16  C17  C18  116.64  3.000
 FUJ  H7   C18  C17  120.44  3.000
 FUJ  H7   C18  C03  120.26  3.000
 FUJ  C17  C18  C03  119.30  3.000
 FUJ  C07  C06  C17  118.92  3.000
 FUJ  C07  C06  C05  124.19  3.000
 FUJ  C17  C06  C05  116.89  3.000
 FUJ  C08  C07  C06  119.40  3.000
 FUJ  C08  C07  C13  123.05  3.000
 FUJ  C06  C07  C13  117.55  3.000
 FUJ  H9   C08  H8   104.25  3.000
 FUJ  H9   C08  P09  108.08  3.000
 FUJ  H8   C08  P09  108.40  3.000
 FUJ  H9   C08  C07  107.66  3.000
 FUJ  H8   C08  C07  107.56  3.000
 FUJ  P09  C08  C07  119.83  3.000
 FUJ  O16  C14  O15  116.45  3.000
 FUJ  O16  C14  C13  117.41  3.000
 FUJ  O15  C14  C13  126.14  3.000
 FUJ  C03  O02  C01  118.73  3.000
 FUJ  C14  O16  C17  122.47  3.000
 FUJ  O12  P09  O11  114.08  3.000
 FUJ  O11  P09  O10  113.98  3.000
 FUJ  O12  P09  O10  113.96  3.000
 FUJ  O10  P09  C08  105.56  3.000
 FUJ  O11  P09  C08  102.17  3.000
 FUJ  O12  P09  C08  105.54  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
 FUJ  CONST_01  C06  C17  C18  C03     0.00   0.0  0
 FUJ  CONST_02  C06  C05  C04  C03     0.00   0.0  0
 FUJ  CONST_03  C17  C18  C03  C04     0.00   0.0  0
 FUJ  CONST_04  C17  C06  C05  C04     0.00   0.0  0
 FUJ  CONST_05  C18  C03  C04  C05     0.00   0.0  0
 FUJ  CONST_06  C18  C17  C06  C05     0.00   0.0  0
 FUJ  CONST_07  O02  C03  C04  C05   180.00   0.0  0
 FUJ  CONST_08  O02  C03  C18  C17   180.00   0.0  0
 FUJ  CONST_09  H5   C05  C04  C03   180.00   0.0  0
 FUJ  CONST_10  H7   C18  C03  C04   180.00   0.0  0
 FUJ  CONST_11  H4   C04  C03  C18   180.00   0.0  0
 FUJ  Var_01    C13  C07  C06  C05  -179.39  30.0  1
 FUJ  Var_02    C14  C13  C07  C06    -0.44  30.0  1
 FUJ  Var_03    O16  C14  C13  C07     0.21  30.0  1
 FUJ  Var_04    O15  C14  O16  C17  -179.85  30.0  1
 FUJ  Var_05    C18  C03  O02  C01  -179.99  30.0  2
 FUJ  Var_06    P09  C08  C07  C13    -2.63  30.0  3
 FUJ  Var_07    O12  P09  C08  C07   -60.09  30.0  3
 FUJ  Var_08    H1   C01  O02  C03    61.38  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
 FUJ  plan-1  C13  0.020
 FUJ  plan-1  C14  0.020
 FUJ  plan-1  O15  0.020
 FUJ  plan-1  O16  0.020
 FUJ  plan-2  C03  0.020
 FUJ  plan-2  C04  0.020
 FUJ  plan-2  C05  0.020
 FUJ  plan-2  C17  0.020
 FUJ  plan-2  C18  0.020
 FUJ  plan-2  C06  0.020
 FUJ  plan-2  C07  0.020
 FUJ  plan-2  O02  0.020
 FUJ  plan-2  O16  0.020
 FUJ  plan-2  H4   0.020
 FUJ  plan-2  H5   0.020
 FUJ  plan-2  H7   0.020

