# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 07:59:07 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: [(1R)-1-naphthalen-1-yl-2-naphthalen-2-yl-2-oxoethyl]phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)[C@@H](C(=O)c1ccc2ccccc2c1)c3cccc4ccccc34
#
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
 KTP  KTP  '[(1R)-1-naphthalen-1-yl-2-naphthalen-2-yl-2-oxoethyl]phosphonic acid'  ligand  42  27  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KTP
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
 KTP  P1    P  P      0   1.228  -2.7890  -0.7585   1.0374
 KTP  O1    O  O      0  -0.862  -3.5383   0.5724   1.0623
 KTP  O2    O  O      0  -0.420  -0.7648   1.8966   0.0103
 KTP  C1    C  CH1    0  -0.825  -0.9043  -0.2862   0.9252
 KTP  C2    C  C      0   0.418  -0.6855   0.6949  -0.1723
 KTP  O3    O  OP    -1  -0.866  -2.8535  -1.5708   2.3247
 KTP  O4    O  OP    -1  -0.848  -3.0204  -1.5740  -0.2348
 KTP  C3    C  CR6    0  -0.034  -0.3090   0.1946  -1.5356
 KTP  C4    C  CR16   0  -0.354   0.3149   1.0663  -2.3968
 KTP  C5    C  CR66   0   0.137   0.7408   0.6571  -3.6786
 KTP  C6    C  CR16   0  -0.310   1.3958   1.5447  -4.5662
 KTP  C7    C  CR16   0  -0.260   1.7907   1.1240  -5.8064
 KTP  C8    C  CR16   0  -0.255   1.5506  -0.2054  -6.2159
 KTP  C9    C  CR16   0  -0.311   0.9216  -1.0862  -5.3781
 KTP  C10   C  CR66   0   0.112   0.5014  -0.6791  -4.0906
 KTP  C11   C  CR16   0  -0.308  -0.1543  -1.5563  -3.1954
 KTP  C12   C  CR16   0  -0.284  -0.5450  -1.1382  -1.9547
 KTP  C13   C  CR16   0  -0.334  -1.0637   1.0796   3.0174
 KTP  C14   C  CR6    0   0.182  -0.3401   0.2278   2.2181
 KTP  C15   C  CR66   0   0.087   0.9817  -0.1313   2.6302
 KTP  C16   C  CR16   0  -0.338   1.8385  -0.9494   1.8486
 KTP  C17   C  CR16   0  -0.253   3.0967  -1.2820   2.2724
 KTP  C18   C  CR16   0  -0.268   3.5818  -0.8145   3.5102
 KTP  C19   C  CR16   0  -0.312   2.7926  -0.0122   4.2857
 KTP  C20   C  CR66   0   0.106   1.4894   0.3552   3.8699
 KTP  C21   C  CR16   0  -0.343   0.6936   1.2123   4.6613
 KTP  C22   C  CR16   0  -0.249  -0.5529   1.5733   4.2316
 KTP  HC1   H  HCH1   0   0.237  -0.4347  -1.2358   0.6705
 KTP  HC4   H  HCR6   0   0.252   0.5025   2.0885  -2.0901
 KTP  HC6   H  HCR6   0   0.255   1.5788   2.5645  -4.2496
 KTP  HC7   H  HCR6   0   0.259   2.2892   1.8091  -6.4796
 KTP  HC8   H  HCR6   0   0.259   1.8687  -0.5250  -7.1996
 KTP  HC9   H  HCR6   0   0.255   0.7387  -2.1066  -5.6936
 KTP  HC11  H  HCR6   0   0.250  -0.3547  -2.5731  -3.5117
 KTP  HC12  H  HCR6   0   0.268  -1.0929  -1.8048  -1.3035
 KTP  HC13  H  HCR6   0   0.243  -2.0606   1.3590   2.7066
 KTP  HC16  H  HCR6   0   0.239   1.5031  -1.3179   0.8888
 KTP  HC17  H  HCR6   0   0.253   3.7249  -1.9077   1.6518
 KTP  HC18  H  HCR6   0   0.252   4.5770  -1.0863   3.8372
 KTP  HC19  H  HCR6   0   0.249   3.1585   0.3624   5.2347
 KTP  HC21  H  HCR6   0   0.245   1.0862   1.5812   5.6013
 KTP  HC22  H  HCR6   0   0.245  -1.1622   2.2379   4.8314

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
 KTP  P1   O1    deloc     1.527  0.020  1.527
 KTP  P1   C1    single    1.946  0.020  1.946
 KTP  P1   O3    deloc     1.524  0.020  1.524
 KTP  P1   O4    deloc     1.529  0.020  1.529
 KTP  O2   C2    double    1.218  0.020  1.218
 KTP  C1   C2    single    1.488  0.020  1.488
 KTP  C1   C14   single    1.501  0.020  1.501
 KTP  C1   HC1   single    0.970  0.020  1.090
 KTP  C2   C3    single    1.500  0.020  1.500
 KTP  C3   C4    aromatic  1.375  0.020  1.375
 KTP  C3   C12   aromatic  1.417  0.020  1.417
 KTP  C4   C5    aromatic  1.411  0.020  1.411
 KTP  C4   HC4   single    0.930  0.020  1.080
 KTP  C5   C6    aromatic  1.416  0.020  1.416
 KTP  C5   C10   aromatic  1.419  0.020  1.419
 KTP  C6   C7    aromatic  1.368  0.020  1.368
 KTP  C6   HC6   single    0.930  0.020  1.080
 KTP  C7   C8    aromatic  1.412  0.020  1.412
 KTP  C7   HC7   single    0.930  0.020  1.080
 KTP  C8   C9    aromatic  1.369  0.020  1.369
 KTP  C8   HC8   single    0.930  0.020  1.080
 KTP  C9   C10   aromatic  1.414  0.020  1.414
 KTP  C9   HC9   single    0.930  0.020  1.080
 KTP  C10  C11   aromatic  1.414  0.020  1.414
 KTP  C11  C12   aromatic  1.366  0.020  1.366
 KTP  C11  HC11  single    0.930  0.020  1.080
 KTP  C12  HC12  single    0.930  0.020  1.080
 KTP  C13  C14   aromatic  1.374  0.020  1.374
 KTP  C13  C22   aromatic  1.407  0.020  1.407
 KTP  C13  HC13  single    0.930  0.020  1.080
 KTP  C14  C15   aromatic  1.430  0.020  1.430
 KTP  C15  C16   aromatic  1.419  0.020  1.419
 KTP  C15  C20   aromatic  1.425  0.020  1.425
 KTP  C16  C17   aromatic  1.369  0.020  1.369
 KTP  C16  HC16  single    0.930  0.020  1.080
 KTP  C17  C18   aromatic  1.409  0.020  1.409
 KTP  C17  HC17  single    0.930  0.020  1.080
 KTP  C18  C19   aromatic  1.367  0.020  1.367
 KTP  C18  HC18  single    0.930  0.020  1.080
 KTP  C19  C20   aromatic  1.416  0.020  1.416
 KTP  C19  HC19  single    0.930  0.020  1.080
 KTP  C20  C21   aromatic  1.412  0.020  1.412
 KTP  C21  C22   aromatic  1.367  0.020  1.367
 KTP  C21  HC21  single    0.930  0.020  1.080
 KTP  C22  HC22  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
 KTP  O4    P1   O3   114.35  3.000
 KTP  O4    P1   C1   103.18  3.000
 KTP  O3    P1   C1   102.66  3.000
 KTP  O4    P1   O1   113.84  3.000
 KTP  O3    P1   O1   115.47  3.000
 KTP  C1    P1   O1   105.34  3.000
 KTP  HC1   C1   C14  109.74  3.000
 KTP  HC1   C1   C2   109.81  3.000
 KTP  C14   C1   C2   110.74  3.000
 KTP  HC1   C1   P1   102.67  3.000
 KTP  C14   C1   P1   113.41  3.000
 KTP  C2    C1   P1   110.17  3.000
 KTP  C3    C2   C1   119.15  3.000
 KTP  C3    C2   O2   118.79  3.000
 KTP  C1    C2   O2   122.02  3.000
 KTP  C12   C3   C4   119.12  3.000
 KTP  C12   C3   C2   122.73  3.000
 KTP  C4    C3   C2   118.14  3.000
 KTP  HC4   C4   C5   118.58  3.000
 KTP  HC4   C4   C3   119.95  3.000
 KTP  C5    C4   C3   121.46  3.000
 KTP  C10   C5   C6   119.11  3.000
 KTP  C10   C5   C4   119.08  3.000
 KTP  C6    C5   C4   121.81  3.000
 KTP  HC6   C6   C7   120.38  3.000
 KTP  HC6   C6   C5   119.02  3.000
 KTP  C7    C6   C5   120.61  3.000
 KTP  HC7   C7   C8   119.61  3.000
 KTP  HC7   C7   C6   120.15  3.000
 KTP  C8    C7   C6   120.24  3.000
 KTP  HC8   C8   C9   120.09  3.000
 KTP  HC8   C8   C7   119.47  3.000
 KTP  C9    C8   C7   120.44  3.000
 KTP  HC9   C9   C10  119.08  3.000
 KTP  HC9   C9   C8   120.36  3.000
 KTP  C10   C9   C8   120.56  3.000
 KTP  C11   C10  C9   122.37  3.000
 KTP  C11   C10  C5   118.59  3.000
 KTP  C9    C10  C5   119.04  3.000
 KTP  HC11  C11  C12  119.96  3.000
 KTP  HC11  C11  C10  118.88  3.000
 KTP  C12   C11  C10  121.16  3.000
 KTP  HC12  C12  C11  120.21  3.000
 KTP  HC12  C12  C3   119.10  3.000
 KTP  C11   C12  C3   120.58  3.000
 KTP  HC13  C13  C22  119.50  3.000
 KTP  HC13  C13  C14  118.60  3.000
 KTP  C22   C13  C14  121.90  3.000
 KTP  C15   C14  C13  118.34  3.000
 KTP  C15   C14  C1   120.62  3.000
 KTP  C13   C14  C1   121.02  3.000
 KTP  C20   C15  C16  117.44  3.000
 KTP  C20   C15  C14  119.61  3.000
 KTP  C16   C15  C14  122.95  3.000
 KTP  HC16  C16  C17  118.50  3.000
 KTP  HC16  C16  C15  119.87  3.000
 KTP  C17   C16  C15  121.63  3.000
 KTP  HC17  C17  C18  119.71  3.000
 KTP  HC17  C17  C16  119.77  3.000
 KTP  C18   C17  C16  120.52  3.000
 KTP  HC18  C18  C19  120.47  3.000
 KTP  HC18  C18  C17  119.90  3.000
 KTP  C19   C18  C17  119.62  3.000
 KTP  HC19  C19  C20  118.55  3.000
 KTP  HC19  C19  C18  120.31  3.000
 KTP  C20   C19  C18  121.13  3.000
 KTP  C21   C20  C19  120.76  3.000
 KTP  C21   C20  C15  119.60  3.000
 KTP  C19   C20  C15  119.64  3.000
 KTP  HC21  C21  C22  120.89  3.000
 KTP  HC21  C21  C20  119.25  3.000
 KTP  C22   C21  C20  119.87  3.000
 KTP  HC22  C22  C21  120.07  3.000
 KTP  HC22  C22  C13  119.28  3.000
 KTP  C21   C22  C13  120.65  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
 KTP  CONST_01  C6    C5   C4   C3   180.00   0.0  0
 KTP  CONST_02  C10   C5   C4   C3     0.00   0.0  0
 KTP  CONST_03  C10   C11  C12  C3     0.00   0.0  0
 KTP  CONST_04  C11   C12  C3   C4     0.00   0.0  0
 KTP  CONST_05  C7    C6   C5   C4   180.00   0.0  0
 KTP  CONST_06  C9    C10  C5   C4   180.00   0.0  0
 KTP  CONST_07  C11   C10  C5   C4     0.00   0.0  0
 KTP  CONST_08  C12   C3   C4   C5     0.00   0.0  0
 KTP  CONST_09  C8    C7   C6   C5     0.00   0.0  0
 KTP  CONST_10  C8    C9   C10  C5     0.00   0.0  0
 KTP  CONST_11  C12   C11  C10  C5     0.00   0.0  0
 KTP  CONST_12  C9    C10  C5   C6     0.00   0.0  0
 KTP  CONST_13  C11   C10  C5   C6   180.00   0.0  0
 KTP  CONST_14  C9    C8   C7   C6     0.00   0.0  0
 KTP  CONST_15  C10   C5   C6   C7     0.00   0.0  0
 KTP  CONST_16  C10   C9   C8   C7     0.00   0.0  0
 KTP  CONST_17  C11   C10  C9   C8   180.00   0.0  0
 KTP  CONST_18  C12   C11  C10  C9   180.00   0.0  0
 KTP  CONST_19  C16   C15  C14  C13  180.00   0.0  0
 KTP  CONST_20  C20   C15  C14  C13    0.00   0.0  0
 KTP  CONST_21  C20   C21  C22  C13    0.00   0.0  0
 KTP  CONST_22  C21   C22  C13  C14    0.00   0.0  0
 KTP  CONST_23  C17   C16  C15  C14  180.00   0.0  0
 KTP  CONST_24  C19   C20  C15  C14  180.00   0.0  0
 KTP  CONST_25  C21   C20  C15  C14    0.00   0.0  0
 KTP  CONST_26  C22   C13  C14  C15    0.00   0.0  0
 KTP  CONST_27  C18   C17  C16  C15    0.00   0.0  0
 KTP  CONST_28  C18   C19  C20  C15    0.00   0.0  0
 KTP  CONST_29  C22   C21  C20  C15    0.00   0.0  0
 KTP  CONST_30  C19   C20  C15  C16    0.00   0.0  0
 KTP  CONST_31  C21   C20  C15  C16  180.00   0.0  0
 KTP  CONST_32  C19   C18  C17  C16    0.00   0.0  0
 KTP  CONST_33  C20   C15  C16  C17    0.00   0.0  0
 KTP  CONST_34  C20   C19  C18  C17    0.00   0.0  0
 KTP  CONST_35  C21   C20  C19  C18  180.00   0.0  0
 KTP  CONST_36  C22   C21  C20  C19  180.00   0.0  0
 KTP  CONST_37  C22   C13  C14  C1   180.00   0.0  0
 KTP  CONST_38  C16   C15  C14  C1     0.00   0.0  0
 KTP  CONST_39  C20   C15  C14  C1   180.00   0.0  0
 KTP  CONST_40  C5    C4   C3   C2   180.00   0.0  0
 KTP  CONST_41  C11   C12  C3   C2   180.00   0.0  0
 KTP  CONST_42  HC11  C11  C12  C3   180.00   0.0  0
 KTP  CONST_43  HC12  C12  C3   C4   180.00   0.0  0
 KTP  CONST_44  HC6   C6   C5   C4     0.00   0.0  0
 KTP  CONST_45  HC7   C7   C6   C5   180.00   0.0  0
 KTP  CONST_46  HC9   C9   C10  C5   180.00   0.0  0
 KTP  CONST_47  HC4   C4   C5   C6     0.00   0.0  0
 KTP  CONST_48  HC8   C8   C7   C6   180.00   0.0  0
 KTP  CONST_49  HC21  C21  C22  C13  180.00   0.0  0
 KTP  CONST_50  HC22  C22  C13  C14  180.00   0.0  0
 KTP  CONST_51  HC16  C16  C15  C14    0.00   0.0  0
 KTP  CONST_52  HC13  C13  C14  C15  180.00   0.0  0
 KTP  CONST_53  HC17  C17  C16  C15  180.00   0.0  0
 KTP  CONST_54  HC19  C19  C20  C15  180.00   0.0  0
 KTP  CONST_55  HC18  C18  C17  C16  180.00   0.0  0
 KTP  Var_01    C4    C3   C2   O2    19.37  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 KTP  chir_01  C1  P1  C2  C14  negativ

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
 KTP  plan-1  C2    0.020
 KTP  plan-1  C3    0.020
 KTP  plan-1  C4    0.020
 KTP  plan-1  C5    0.020
 KTP  plan-1  C6    0.020
 KTP  plan-1  C7    0.020
 KTP  plan-1  C8    0.020
 KTP  plan-1  C9    0.020
 KTP  plan-1  C10   0.020
 KTP  plan-1  C11   0.020
 KTP  plan-1  C12   0.020
 KTP  plan-1  HC4   0.020
 KTP  plan-1  HC6   0.020
 KTP  plan-1  HC7   0.020
 KTP  plan-1  HC8   0.020
 KTP  plan-1  HC9   0.020
 KTP  plan-1  HC11  0.020
 KTP  plan-1  HC12  0.020
 KTP  plan-2  C1    0.020
 KTP  plan-2  C13   0.020
 KTP  plan-2  C14   0.020
 KTP  plan-2  C15   0.020
 KTP  plan-2  C16   0.020
 KTP  plan-2  C17   0.020
 KTP  plan-2  C18   0.020
 KTP  plan-2  C19   0.020
 KTP  plan-2  C20   0.020
 KTP  plan-2  C21   0.020
 KTP  plan-2  C22   0.020
 KTP  plan-2  HC13  0.020
 KTP  plan-2  HC16  0.020
 KTP  plan-2  HC17  0.020
 KTP  plan-2  HC18  0.020
 KTP  plan-2  HC19  0.020
 KTP  plan-2  HC21  0.020
 KTP  plan-2  HC22  0.020
 KTP  plan-3  O2    0.020
 KTP  plan-3  C1    0.020
 KTP  plan-3  C2    0.020
 KTP  plan-3  C3    0.020

