# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 10:04:16 2022
#   Inital geometry file: a 75 line input string
#   Ligand name: 4-methyl-2-oxo-2H-chromen-7-yl dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=CC(=O)Oc2cc(O[P](O)(O)=O)ccc12
#
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
 KLV  KLV  '4-methyl-2-oxo-2H-chromen-7-yl dihydrogen phosphate'  ligand  24  17  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_KLV
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
 KLV  C   C  CH3    0  -0.747  -3.8661   2.4097  -0.0859
 KLV  O   O  O      0  -0.456  -3.7786  -2.3361   0.8796
 KLV  P   P  P      0   1.244   3.3590  -0.8577  -0.1382
 KLV  C1  C  CR6    0   0.265  -3.1764   1.0997   0.1059
 KLV  O1  O  O      0  -0.473  -1.8801  -1.3245   0.4674
 KLV  C2  C  CR16   0  -0.568  -3.8752  -0.0204   0.4121
 KLV  C3  C  CR6    0   0.541  -3.2312  -1.2921   0.6056
 KLV  O3  O  OP    -1  -0.873   3.1033  -1.1601   1.3234
 KLV  C4  C  CR6    0   0.409  -1.1373  -0.2316   0.1579
 KLV  O4  O  O      0  -0.873   2.8115  -1.8664  -1.1276
 KLV  C5  C  CR6    0  -0.076  -1.7495   1.0106  -0.0325
 KLV  O5  O  OP    -1  -0.862   4.7059  -0.2552  -0.4755
 KLV  C6  C  C1     0  -0.312  -0.9094   2.0871  -0.3561
 KLV  C7  C  C1     0  -0.361   0.4466   1.9213  -0.4776
 KLV  C8  C  C      0   0.415   1.0516   0.6568  -0.2833
 KLV  C9  C  C1     0  -0.497   0.2270  -0.4276   0.0422
 KLV  H   H  HCH3   0   0.261  -3.6543   2.8217  -1.0737
 KLV  HA  H  HCH3   0   0.265  -4.9437   2.3076   0.0199
 KLV  HB  H  HCH3   0   0.262  -3.5190   3.1410   0.6460
 KLV  H2  H  HCR6   0   0.271  -4.9509   0.0015   0.5214
 KLV  H6  H  H      0   0.262  -1.3350   3.0694  -0.5160
 KLV  H7  H  H      0   0.255   1.0749   2.7665  -0.7290
 KLV  H9  H  H      0   0.278   0.6370  -1.4158   0.1880
 KLV  O2  O  O2     0  -0.630   2.3533   0.5879  -0.4273

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
 KLV  C   C1  single    1.493  0.020  1.493
 KLV  C   H   single    0.970  0.020  1.090
 KLV  C   HA  single    0.970  0.020  1.090
 KLV  C   HB  single    0.970  0.020  1.090
 KLV  O   C3  double    1.210  0.020  1.210
 KLV  O4  P   deloc     1.515  0.020  1.515
 KLV  O2  P   single    1.785  0.020  1.785
 KLV  P   O5  deloc     1.514  0.020  1.514
 KLV  P   O3  deloc     1.514  0.020  1.514
 KLV  C2  C1  double    1.355  0.020  1.355
 KLV  C1  C5  single    1.436  0.020  1.436
 KLV  C3  O1  single    1.359  0.020  1.359
 KLV  O1  C4  single    1.357  0.020  1.357
 KLV  C2  C3  single    1.439  0.020  1.439
 KLV  C2  H2  single    0.930  0.020  1.080
 KLV  C8  O2  single    1.311  0.020  1.311
 KLV  C5  C4  aromatic  1.398  0.020  1.398
 KLV  C4  C9  aromatic  1.383  0.020  1.383
 KLV  C5  C6  aromatic  1.403  0.020  1.403
 KLV  C6  C7  aromatic  1.371  0.020  1.371
 KLV  C6  H6  single    0.930  0.020  1.080
 KLV  C7  C8  aromatic  1.415  0.020  1.415
 KLV  C7  H7  single    0.930  0.020  1.080
 KLV  C9  C8  aromatic  1.401  0.020  1.401
 KLV  C9  H9  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
 KLV  HB  C   HA  108.23  3.000
 KLV  HB  C   H   107.01  3.000
 KLV  HA  C   H   108.41  3.000
 KLV  HB  C   C1  110.79  3.000
 KLV  HA  C   C1  111.27  3.000
 KLV  H   C   C1  110.98  3.000
 KLV  O5  P   O4  116.16  3.000
 KLV  O5  P   O3  116.42  3.000
 KLV  O4  P   O3  115.87  3.000
 KLV  O3  P   O2  102.88  3.000
 KLV  O5  P   O2   98.22  3.000
 KLV  O4  P   O2  103.29  3.000
 KLV  C5  C1  C2  118.86  3.000
 KLV  C5  C1  C   120.07  3.000
 KLV  C2  C1  C   121.07  3.000
 KLV  C4  O1  C3  123.25  3.000
 KLV  H2  C2  C3  116.72  3.000
 KLV  H2  C2  C1  121.27  3.000
 KLV  C3  C2  C1  122.02  3.000
 KLV  C2  C3  O1  116.91  3.000
 KLV  C2  C3  O   126.20  3.000
 KLV  O1  C3  O   116.89  3.000
 KLV  C9  C4  C5  123.13  3.000
 KLV  C9  C4  O1  116.41  3.000
 KLV  C5  C4  O1  120.46  3.000
 KLV  C6  C5  C4  116.81  3.000
 KLV  C6  C5  C1  124.70  3.000
 KLV  C4  C5  C1  118.49  3.000
 KLV  H6  C6  C7  119.04  3.000
 KLV  H6  C6  C5  119.66  3.000
 KLV  C7  C6  C5  121.30  3.000
 KLV  H7  C7  C8  118.77  3.000
 KLV  H7  C7  C6  120.00  3.000
 KLV  C8  C7  C6  121.23  3.000
 KLV  C9  C8  C7  118.16  3.000
 KLV  C9  C8  O2  124.70  3.000
 KLV  C7  C8  O2  117.14  3.000
 KLV  H9  C9  C8  121.09  3.000
 KLV  H9  C9  C4  119.53  3.000
 KLV  C8  C9  C4  119.37  3.000
 KLV  C8  O2  P   125.74  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
 KLV  CONST_01  C7  C6  C5  C4     0.00   0.0  0
 KLV  CONST_02  C7  C8  C9  C4     0.00   0.0  0
 KLV  CONST_03  C8  C9  C4  C5     0.00   0.0  0
 KLV  CONST_04  C8  C7  C6  C5     0.00   0.0  0
 KLV  CONST_05  C9  C4  C5  C6     0.00   0.0  0
 KLV  CONST_06  C9  C8  C7  C6     0.00   0.0  0
 KLV  CONST_07  C6  C7  C8  O2   180.00   0.0  0
 KLV  CONST_08  C4  C9  C8  O2   180.00   0.0  0
 KLV  CONST_09  H6  C6  C5  C1     0.00   0.0  0
 KLV  CONST_10  H9  C9  C4  O1     0.00   0.0  0
 KLV  CONST_11  H7  C7  C6  C5   180.00   0.0  0
 KLV  Var_01    O1  C3  C2  C1    -0.00  30.0  1
 KLV  Var_02    C4  C5  C1  C2    -0.14  30.0  1
 KLV  Var_03    C5  C4  O1  C3     0.24  30.0  1
 KLV  Var_04    C5  C1  C2  C3     0.17  30.0  1
 KLV  Var_05    C7  C8  O2  P    175.95  30.0  2
 KLV  Var_06    H   C   C1  C2  -122.69  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
 KLV  plan-1  O   0.020
 KLV  plan-1  O1  0.020
 KLV  plan-1  C2  0.020
 KLV  plan-1  C3  0.020
 KLV  plan-2  C1  0.020
 KLV  plan-2  O1  0.020
 KLV  plan-2  C4  0.020
 KLV  plan-2  C5  0.020
 KLV  plan-2  C6  0.020
 KLV  plan-2  C7  0.020
 KLV  plan-2  C8  0.020
 KLV  plan-2  C9  0.020
 KLV  plan-2  H6  0.020
 KLV  plan-2  H7  0.020
 KLV  plan-2  H9  0.020
 KLV  plan-2  O2  0.020

