# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 17:12:52 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  29  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 OK
;

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  -0.443   5.5618   1.7183   0.1261
 FUJ  C03  C  CR6   0   0.400   3.5823   0.4124   0.0768
 FUJ  C04  C  CR16  0  -0.369   2.7592   1.5454   0.0435
 FUJ  C05  C  CR16  0  -0.311   1.3894   1.3919  -0.0014
 FUJ  C13  C  CR16  0  -0.584  -1.0854  -1.3738  -0.1115
 FUJ  C17  C  CR66  0   0.399   1.6369  -0.9798   0.0189
 FUJ  C18  C  CR16  0  -0.426   3.0111  -0.8576   0.0656
 FUJ  C06  C  CR66  0  -0.044   0.7868   0.1310  -0.0144
 FUJ  C07  C  CR6   0   0.307  -0.6395  -0.0997  -0.0768
 FUJ  C08  C  CH2   0  -0.855  -1.5336   1.1037  -0.1267
 FUJ  C14  C  CR6   0   0.559  -0.1863  -2.5044  -0.0655
 FUJ  O02  O  O2    0  -0.461   4.9170   0.4557   0.1176
 FUJ  O10  O  OH1   0  -0.746  -3.5776   0.2309   1.4902
 FUJ  O11  O  OH1   0  -0.735  -3.8027   2.3609   0.0434
 FUJ  O12  O  O     0  -0.706  -3.9474  -0.0454  -0.9876
 FUJ  O15  O  O     0  -0.434  -0.5164  -3.6643  -0.0827
 FUJ  O16  O  O     0  -0.466   1.1416  -2.2383   0.0047
 FUJ  P09  P  P     0   1.398  -3.3176   0.8327   0.0255
 FUJ  H1   H  HCH3  0   0.237   5.2908   2.3044   1.0068
 FUJ  H2   H  HCH3  0   0.266   6.6290   1.5155   0.1517
 FUJ  H3   H  HCH3  0   0.236   5.3321   2.2960  -0.7718
 FUJ  H4   H  HCR6  0   0.292   3.1730   2.5438   0.0508
 FUJ  H5   H  HCR6  0   0.278   0.7762   2.2823  -0.0303
 FUJ  H6   H  HCR6  0   0.279  -2.1325  -1.6255  -0.1923
 FUJ  H7   H  HCR6  0   0.290   3.6385  -1.7395   0.0906
 FUJ  H8   H  HCH2  0   0.315  -1.2430   1.8087   0.6570
 FUJ  H9   H  HCH2  0   0.330  -1.3648   1.6294  -1.0719
 FUJ  H10  H  HOH1  0   0.493  -3.2463   0.7597   2.2281
 FUJ  H11  H  HOH1  0   0.499  -4.7623   2.4740  -0.0086

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    1.418  0.020  1.418
 FUJ  O02  C03  single    1.336  0.020  1.336
 FUJ  O15  C14  double    1.206  0.020  1.206
 FUJ  O16  C14  single    1.356  0.020  1.356
 FUJ  O16  C17  single    1.353  0.020  1.353
 FUJ  C18  C03  aromatic  1.393  0.020  1.393
 FUJ  C18  C17  aromatic  1.380  0.020  1.380
 FUJ  C14  C13  single    1.445  0.020  1.445
 FUJ  C03  C04  aromatic  1.401  0.020  1.401
 FUJ  C17  C06  aromatic  1.399  0.020  1.399
 FUJ  C13  C07  double    1.350  0.020  1.350
 FUJ  C04  C05  aromatic  1.379  0.020  1.379
 FUJ  C06  C07  single    1.446  0.020  1.446
 FUJ  C06  C05  aromatic  1.398  0.020  1.398
 FUJ  C07  C08  single    1.500  0.020  1.500
 FUJ  C08  P09  single    1.811  0.020  1.811
 FUJ  O12  P09  double    1.481  0.020  1.481
 FUJ  O11  P09  single    1.603  0.020  1.603
 FUJ  P09  O10  single    1.605  0.020  1.605
 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
 FUJ  O10  H10  single    0.850  0.020  0.980
 FUJ  O11  H11  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
 FUJ  H3   C01  H2   108.94  3.000
 FUJ  H3   C01  H1   109.08  3.000
 FUJ  H2   C01  H1   108.95  3.000
 FUJ  H3   C01  O02  111.75  3.000
 FUJ  H2   C01  O02  106.30  3.000
 FUJ  H1   C01  O02  111.71  3.000
 FUJ  O02  C03  C18  116.08  3.000
 FUJ  C18  C03  C04  119.76  3.000
 FUJ  O02  C03  C04  124.16  3.000
 FUJ  H4   C04  C05  118.90  3.000
 FUJ  H4   C04  C03  121.47  3.000
 FUJ  C05  C04  C03  119.63  3.000
 FUJ  H5   C05  C06  119.87  3.000
 FUJ  H5   C05  C04  118.19  3.000
 FUJ  C06  C05  C04  121.94  3.000
 FUJ  H6   C13  C14  115.04  3.000
 FUJ  H6   C13  C07  122.82  3.000
 FUJ  C14  C13  C07  122.13  3.000
 FUJ  O16  C17  C06  121.06  3.000
 FUJ  C06  C17  C18  122.37  3.000
 FUJ  O16  C17  C18  116.57  3.000
 FUJ  H7   C18  C17  120.37  3.000
 FUJ  H7   C18  C03  120.33  3.000
 FUJ  C17  C18  C03  119.30  3.000
 FUJ  C07  C06  C17  118.27  3.000
 FUJ  C07  C06  C05  124.72  3.000
 FUJ  C17  C06  C05  117.00  3.000
 FUJ  C08  C07  C06  117.47  3.000
 FUJ  C08  C07  C13  124.00  3.000
 FUJ  C06  C07  C13  118.51  3.000
 FUJ  H9   C08  H8   105.56  3.000
 FUJ  H9   C08  P09  107.24  3.000
 FUJ  H8   C08  P09  107.34  3.000
 FUJ  H9   C08  C07  108.79  3.000
 FUJ  H8   C08  C07  109.57  3.000
 FUJ  P09  C08  C07  117.67  3.000
 FUJ  O16  C14  O15  117.23  3.000
 FUJ  O16  C14  C13  117.22  3.000
 FUJ  O15  C14  C13  125.56  3.000
 FUJ  C03  O02  C01  118.91  3.000
 FUJ  H10  O10  P09  115.87  3.000
 FUJ  H11  O11  P09  114.26  3.000
 FUJ  C14  O16  C17  122.80  3.000
 FUJ  O12  P09  O11  116.36  3.000
 FUJ  O11  P09  O10  107.35  3.000
 FUJ  O12  P09  O10  109.46  3.000
 FUJ  O10  P09  C08  107.00  3.000
 FUJ  O11  P09  C08   99.00  3.000
 FUJ  O12  P09  C08  116.75  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  178.60  30.0  1
 FUJ  Var_02    C14  C13  C07  C06    1.06  30.0  1
 FUJ  Var_03    O16  C14  C13  C07   -0.48  30.0  1
 FUJ  Var_04    O15  C14  O16  C17  179.41  30.0  1
 FUJ  Var_05    C18  C03  O02  C01  179.77  30.0  2
 FUJ  Var_06    P09  C08  C07  C13    9.52  30.0  3
 FUJ  Var_07    O12  P09  C08  C07  -58.91  30.0  3
 FUJ  Var_08    H1   C01  O02  C03   61.78  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

