# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 06:31:05 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: 4,4'-(3,4-dihydronaphthalen-2(1H)-ylidenemethanediyl)diphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)C(=C2CCc3ccccc3C2)c4ccc(O)cc4
#
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
 5K2  5K2  4,4'-(3,4-dihydronaphthalen-2(1H)-ylidenemethanediyl)diphenol  ligand  45  25  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_5K2
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
 5K2  C01  C  CH2   0  -0.521  -0.8392  -2.0042  -1.0734
 5K2  C02  C  CH2   0  -0.498  -1.8032  -2.6786  -0.1028
 5K2  C03  C  CR6   0   0.067  -3.0886  -1.9093   0.0462
 5K2  C04  C  CR16  0  -0.300  -4.2268  -2.5461   0.5428
 5K2  C05  C  CR16  0  -0.261  -5.4225  -1.8655   0.7002
 5K2  C06  C  CR16  0  -0.261  -5.4943  -0.5205   0.3555
 5K2  C07  C  CR16  0  -0.291  -4.3699   0.1188  -0.1391
 5K2  C08  C  CR6   0   0.088  -3.1610  -0.5593  -0.2997
 5K2  C09  C  CH2   0  -0.564  -1.9740   0.1981  -0.8560
 5K2  C10  C  C     0   0.098  -0.6792  -0.5539  -0.7276
 5K2  C11  C  C     0  -0.015   0.4774   0.0126  -0.3428
 5K2  C12  C  CR6   0   0.012   0.6256   1.4725  -0.1255
 5K2  C13  C  CR16  0  -0.281   0.2796   2.4012  -1.1042
 5K2  C14  C  CR16  0  -0.374   0.4456   3.7642  -0.9043
 5K2  C15  C  CR6   0   0.341   0.9713   4.2320   0.2957
 5K2  O01  O  OH1   0  -0.632   1.1580   5.5427   0.5498
 5K2  C16  C  CR16  0  -0.323   1.3348   3.3175   1.2838
 5K2  C17  C  CR16  0  -0.280   1.1703   1.9616   1.0643
 5K2  C18  C  CR6   0   0.012   1.7183  -0.7708  -0.1166
 5K2  C19  C  CR16  0  -0.285   1.7745  -1.8238   0.7961
 5K2  C20  C  CR16  0  -0.326   2.9442  -2.5338   1.0165
 5K2  C21  C  CR6   0   0.341   4.1026  -2.1970   0.3219
 5K2  O02  O  OH1   0  -0.633   5.2188  -2.9128   0.5666
 5K2  C22  C  CR16  0  -0.369   4.0704  -1.1402  -0.5857
 5K2  C23  C  CR16  0  -0.278   2.8941  -0.4370  -0.7881
 5K2  H1   H  HCH2  0   0.256   0.1100  -2.5369  -1.0929
 5K2  H2   H  HCH2  0   0.251  -2.0176  -3.6967  -0.4360
 5K2  H3   H  HCH2  0   0.248  -1.3237  -2.7761   0.8768
 5K2  H4   H  HCR6  0   0.244  -4.1692  -3.5966   0.8052
 5K2  H5   H  HCR6  0   0.250  -6.2941  -2.3793   1.0848
 5K2  H6   H  HCR6  0   0.250  -6.4217   0.0258   0.4714
 5K2  H7   H  HCR6  0   0.244  -4.4267   1.1682  -0.4069
 5K2  H8   H  HCH2  0   0.263  -2.1703   0.4062  -1.9153
 5K2  H9   H  HCH2  0   0.265  -1.9147   1.1730  -0.3702
 5K2  H11  H  HCR6  0   0.255  -0.1143   2.0591  -2.0531
 5K2  H12  H  HCR6  0   0.269   0.1728   4.4586  -1.6912
 5K2  H13  H  HOH1  0   0.474   0.8749   6.0733  -0.2031
 5K2  H14  H  HCR6  0   0.262   1.7494   3.6732   2.2189
 5K2  H15  H  HCR6  0   0.247   1.4678   1.2672   1.8408
 5K2  H16  H  HCR6  0   0.253   0.8892  -2.0922   1.3598
 5K2  H17  H  HCR6  0   0.262   2.9627  -3.3450   1.7336
 5K2  H18  H  HOH1  0   0.474   5.9497  -2.5893   0.0283
 5K2  H19  H  HCR6  0   0.269   4.9635  -0.8631  -1.1349
 5K2  H20  H  HCR6  0   0.251   2.8914   0.3853  -1.4932
 5K2  H21  H  HCH2  0   0.249  -1.2578  -2.0699  -2.0851

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
 5K2  O02  C21  single    1.348  0.020  1.348
 5K2  C20  C21  aromatic  1.392  0.020  1.392
 5K2  C20  C19  aromatic  1.386  0.020  1.386
 5K2  C21  C22  aromatic  1.393  0.020  1.393
 5K2  C19  C18  aromatic  1.395  0.020  1.395
 5K2  C22  C23  aromatic  1.385  0.020  1.385
 5K2  C18  C23  aromatic  1.395  0.020  1.395
 5K2  C18  C11  single    1.485  0.020  1.485
 5K2  C11  C12  single    1.483  0.020  1.483
 5K2  C11  C10  double    1.344  0.020  1.344
 5K2  C12  C17  aromatic  1.397  0.020  1.397
 5K2  C12  C13  aromatic  1.393  0.020  1.393
 5K2  C17  C16  aromatic  1.383  0.020  1.383
 5K2  C13  C14  aromatic  1.388  0.020  1.388
 5K2  C16  C15  aromatic  1.395  0.020  1.395
 5K2  C14  C15  aromatic  1.391  0.020  1.391
 5K2  C15  O01  single    1.348  0.020  1.348
 5K2  C09  C10  single    1.503  0.020  1.503
 5K2  C09  C08  single    1.514  0.020  1.514
 5K2  C10  C01  single    1.499  0.020  1.499
 5K2  C07  C08  aromatic  1.395  0.020  1.395
 5K2  C07  C06  aromatic  1.385  0.020  1.385
 5K2  C08  C03  aromatic  1.395  0.020  1.395
 5K2  C06  C05  aromatic  1.390  0.020  1.390
 5K2  C01  C02  single    1.525  0.020  1.525
 5K2  C03  C02  single    1.505  0.020  1.505
 5K2  C03  C04  aromatic  1.396  0.020  1.396
 5K2  C05  C04  aromatic  1.385  0.020  1.385
 5K2  C01  H1   single    0.970  0.020  1.090
 5K2  C02  H2   single    0.970  0.020  1.090
 5K2  C02  H3   single    0.970  0.020  1.090
 5K2  C04  H4   single    0.930  0.020  1.080
 5K2  C05  H5   single    0.930  0.020  1.080
 5K2  C06  H6   single    0.930  0.020  1.080
 5K2  C07  H7   single    0.930  0.020  1.080
 5K2  C09  H8   single    0.970  0.020  1.090
 5K2  C09  H9   single    0.970  0.020  1.090
 5K2  C13  H11  single    0.930  0.020  1.080
 5K2  C14  H12  single    0.930  0.020  1.080
 5K2  O01  H13  single    0.850  0.020  0.980
 5K2  C16  H14  single    0.930  0.020  1.080
 5K2  C17  H15  single    0.930  0.020  1.080
 5K2  C19  H16  single    0.930  0.020  1.080
 5K2  C20  H17  single    0.930  0.020  1.080
 5K2  O02  H18  single    0.850  0.020  0.980
 5K2  C22  H19  single    0.930  0.020  1.080
 5K2  C23  H20  single    0.930  0.020  1.080
 5K2  C01  H21  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
 5K2  H21  C01  H1   106.67  3.000
 5K2  H21  C01  C10  108.14  3.000
 5K2  H1   C01  C10  112.61  3.000
 5K2  H21  C01  C02  108.62  3.000
 5K2  H1   C01  C02  110.25  3.000
 5K2  C10  C01  C02  110.39  3.000
 5K2  H3   C02  H2   106.01  3.000
 5K2  H3   C02  C03  109.32  3.000
 5K2  H2   C02  C03  109.80  3.000
 5K2  H3   C02  C01  109.39  3.000
 5K2  H2   C02  C01  110.01  3.000
 5K2  C03  C02  C01  112.13  3.000
 5K2  C08  C03  C04  119.16  3.000
 5K2  C04  C03  C02  119.90  3.000
 5K2  C08  C03  C02  120.94  3.000
 5K2  H4   C04  C05  119.64  3.000
 5K2  H4   C04  C03  119.00  3.000
 5K2  C05  C04  C03  121.36  3.000
 5K2  H5   C05  C06  120.38  3.000
 5K2  H5   C05  C04  120.16  3.000
 5K2  C06  C05  C04  119.46  3.000
 5K2  H6   C06  C07  120.06  3.000
 5K2  H6   C06  C05  120.39  3.000
 5K2  C07  C06  C05  119.55  3.000
 5K2  H7   C07  C08  119.15  3.000
 5K2  H7   C07  C06  119.50  3.000
 5K2  C08  C07  C06  121.35  3.000
 5K2  C09  C08  C07  118.58  3.000
 5K2  C07  C08  C03  119.11  3.000
 5K2  C09  C08  C03  122.31  3.000
 5K2  H9   C09  H8   105.68  3.000
 5K2  H9   C09  C10  111.25  3.000
 5K2  H8   C09  C10  109.36  3.000
 5K2  H9   C09  C08  109.03  3.000
 5K2  H8   C09  C08  108.02  3.000
 5K2  C10  C09  C08  113.19  3.000
 5K2  C11  C10  C09  123.70  3.000
 5K2  C09  C10  C01  111.86  3.000
 5K2  C11  C10  C01  124.43  3.000
 5K2  C18  C11  C12  114.42  3.000
 5K2  C12  C11  C10  122.86  3.000
 5K2  C18  C11  C10  122.71  3.000
 5K2  C17  C12  C13  117.51  3.000
 5K2  C13  C12  C11  121.90  3.000
 5K2  C17  C12  C11  120.55  3.000
 5K2  H11  C13  C14  118.70  3.000
 5K2  H11  C13  C12  119.70  3.000
 5K2  C14  C13  C12  121.60  3.000
 5K2  H12  C14  C15  120.38  3.000
 5K2  H12  C14  C13  119.63  3.000
 5K2  C15  C14  C13  119.99  3.000
 5K2  C16  C15  O01  117.90  3.000
 5K2  O01  C15  C14  122.81  3.000
 5K2  C16  C15  C14  119.28  3.000
 5K2  H13  O01  C15  110.33  3.000
 5K2  H14  C16  C17  120.29  3.000
 5K2  H14  C16  C15  119.75  3.000
 5K2  C17  C16  C15  119.96  3.000
 5K2  H15  C17  C16  118.81  3.000
 5K2  H15  C17  C12  119.55  3.000
 5K2  C16  C17  C12  121.64  3.000
 5K2  C23  C18  C19  117.51  3.000
 5K2  C23  C18  C11  120.33  3.000
 5K2  C19  C18  C11  122.12  3.000
 5K2  H16  C19  C20  118.69  3.000
 5K2  H16  C19  C18  119.65  3.000
 5K2  C20  C19  C18  121.66  3.000
 5K2  H17  C20  C21  119.83  3.000
 5K2  H17  C20  C19  120.23  3.000
 5K2  C21  C20  C19  119.93  3.000
 5K2  C22  C21  O02  122.68  3.000
 5K2  C22  C21  C20  119.29  3.000
 5K2  O02  C21  C20  118.02  3.000
 5K2  H18  O02  C21  110.38  3.000
 5K2  H19  C22  C23  119.71  3.000
 5K2  H19  C22  C21  120.31  3.000
 5K2  C23  C22  C21  119.98  3.000
 5K2  H20  C23  C22  118.85  3.000
 5K2  H20  C23  C18  119.54  3.000
 5K2  C22  C23  C18  121.61  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
 5K2  CONST_01  C06  C07  C08  C03    0.00   0.0  0
 5K2  CONST_02  C06  C05  C04  C03    0.00   0.0  0
 5K2  CONST_03  C07  C08  C03  C04    0.00   0.0  0
 5K2  CONST_04  C07  C06  C05  C04    0.00   0.0  0
 5K2  CONST_05  C08  C07  C06  C05    0.00   0.0  0
 5K2  CONST_06  C08  C03  C04  C05    0.00   0.0  0
 5K2  CONST_07  C15  C16  C17  C12    0.00   0.0  0
 5K2  CONST_08  C15  C14  C13  C12    0.00   0.0  0
 5K2  CONST_09  C16  C17  C12  C13    0.00   0.0  0
 5K2  CONST_10  C16  C15  C14  C13    0.00   0.0  0
 5K2  CONST_11  C17  C12  C13  C14    0.00   0.0  0
 5K2  CONST_12  C17  C16  C15  C14    0.00   0.0  0
 5K2  CONST_13  C21  C20  C19  C18    0.00   0.0  0
 5K2  CONST_14  C21  C22  C23  C18    0.00   0.0  0
 5K2  CONST_15  C22  C21  C20  C19    0.00   0.0  0
 5K2  CONST_16  C22  C23  C18  C19    0.00   0.0  0
 5K2  CONST_17  C23  C22  C21  C20    0.00   0.0  0
 5K2  CONST_18  C23  C18  C19  C20    0.00   0.0  0
 5K2  CONST_19  C20  C19  C18  C11  180.00   0.0  0
 5K2  CONST_20  C22  C23  C18  C11  180.00   0.0  0
 5K2  CONST_21  C16  C17  C12  C11  180.00   0.0  0
 5K2  CONST_22  C14  C13  C12  C11  180.00   0.0  0
 5K2  CONST_23  O01  C15  C14  C13  180.00   0.0  0
 5K2  CONST_24  C17  C16  C15  O01  180.00   0.0  0
 5K2  CONST_25  O02  C21  C20  C19  180.00   0.0  0
 5K2  CONST_26  C23  C22  C21  O02  180.00   0.0  0
 5K2  CONST_27  H4   C04  C03  C02    0.00   0.0  0
 5K2  CONST_28  H7   C07  C08  C03  180.00   0.0  0
 5K2  CONST_29  H5   C05  C04  C03  180.00   0.0  0
 5K2  CONST_30  H6   C06  C05  C04  180.00   0.0  0
 5K2  CONST_31  H14  C16  C17  C12  180.00   0.0  0
 5K2  CONST_32  H12  C14  C13  C12  180.00   0.0  0
 5K2  CONST_33  H15  C17  C12  C13  180.00   0.0  0
 5K2  CONST_34  H11  C13  C14  C15  180.00   0.0  0
 5K2  CONST_35  H17  C20  C19  C18  180.00   0.0  0
 5K2  CONST_36  H19  C22  C23  C18  180.00   0.0  0
 5K2  CONST_37  H20  C23  C18  C19  180.00   0.0  0
 5K2  CONST_38  H16  C19  C20  C21  180.00   0.0  0
 5K2  Var_01    C08  C09  C10  C01   42.46  30.0  1
 5K2  Var_02    C08  C03  C02  C01  -20.05  30.0  1
 5K2  Var_03    C09  C10  C01  C02  -62.73  30.0  1
 5K2  Var_04    C10  C09  C08  C03  -11.85  30.0  1
 5K2  Var_05    C10  C01  C02  C03   50.08  30.0  1
 5K2  Var_06    C18  C11  C10  C01   -4.82  30.0  2
 5K2  Var_07    C19  C18  C11  C10  -57.44  30.0  3
 5K2  Var_08    C17  C12  C11  C10  128.58  30.0  2

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
 5K2  plan-1  C11  0.020
 5K2  plan-1  C12  0.020
 5K2  plan-1  C13  0.020
 5K2  plan-1  C14  0.020
 5K2  plan-1  C15  0.020
 5K2  plan-1  O01  0.020
 5K2  plan-1  C16  0.020
 5K2  plan-1  C17  0.020
 5K2  plan-1  H11  0.020
 5K2  plan-1  H12  0.020
 5K2  plan-1  H14  0.020
 5K2  plan-1  H15  0.020
 5K2  plan-2  C11  0.020
 5K2  plan-2  C18  0.020
 5K2  plan-2  C19  0.020
 5K2  plan-2  C20  0.020
 5K2  plan-2  C21  0.020
 5K2  plan-2  O02  0.020
 5K2  plan-2  C22  0.020
 5K2  plan-2  C23  0.020
 5K2  plan-2  H16  0.020
 5K2  plan-2  H17  0.020
 5K2  plan-2  H19  0.020
 5K2  plan-2  H20  0.020
 5K2  plan-3  C02  0.020
 5K2  plan-3  C03  0.020
 5K2  plan-3  C04  0.020
 5K2  plan-3  C05  0.020
 5K2  plan-3  C06  0.020
 5K2  plan-3  C07  0.020
 5K2  plan-3  C08  0.020
 5K2  plan-3  C09  0.020
 5K2  plan-3  H4   0.020
 5K2  plan-3  H5   0.020
 5K2  plan-3  H6   0.020
 5K2  plan-3  H7   0.020

