# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 06:38:22 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: methyl {4-[bis(4-hydroxyphenyl)methylidene]cyclohexyl}acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)C[CH]1CC[C](CC1)=[C](c2ccc(O)cc2)c3ccc(O)cc3
#
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
 5K7  5K7  'methyl {4-[bis(4-hydroxyphenyl)methylidene]cyclohexyl}acetate'  ligand  50  26  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_5K7
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
 5K7  O01  O  OH1   0  -0.633   3.0313   5.3422   0.3641
 5K7  C02  C  CR6   0   0.340   2.5923   4.0763   0.2096
 5K7  C03  C  CR16  0  -0.371   2.6682   3.1233   1.2230
 5K7  C04  C  CR16  0  -0.281   2.2020   1.8371   1.0011
 5K7  C05  C  CR6   0   0.019   1.6344   1.4661  -0.2172
 5K7  C06  C  C     0  -0.024   1.1531   0.0800  -0.4429
 5K7  C07  C  CR6   0   0.015   2.1545  -0.9731  -0.1406
 5K7  C08  C  CR16  0  -0.285   1.8868  -2.0049   0.7567
 5K7  C09  C  CR16  0  -0.373   2.8370  -2.9684   1.0633
 5K7  C10  C  CR6   0   0.339   4.0963  -2.9151   0.4739
 5K7  O11  O  OH1   0  -0.633   5.0644  -3.8172   0.7339
 5K7  C12  C  CR16  0  -0.323   4.3882  -1.8843  -0.4181
 5K7  C13  C  CR16  0  -0.280   3.4304  -0.9283  -0.7069
 5K7  C14  C  C     0   0.109  -0.0862  -0.1933  -0.8898
 5K7  C15  C  CH2   0  -0.510  -0.5525  -1.5653  -1.2913
 5K7  C16  C  CH2   0  -0.414  -1.7697  -2.0130  -0.4825
 5K7  C17  C  CH1   0  -0.237  -2.9049  -0.9954  -0.5690
 5K7  C18  C  CH2   0  -0.573  -4.0790  -1.4416   0.2944
 5K7  C19  C  C     0   0.598  -5.3443  -0.6564   0.0690
 5K7  O20  O  O2    0  -0.455  -6.1614  -0.7321   1.1128
 5K7  C21  C  CH3   0  -0.425  -7.4294  -0.0847   1.0077
 5K7  O22  O  O     0  -0.454  -5.6184  -0.0552  -0.9404
 5K7  C23  C  CH2   0  -0.417  -2.3984   0.3894  -0.1735
 5K7  C24  C  CH2   0  -0.500  -1.1845   0.8281  -1.0014
 5K7  C25  C  CR16  0  -0.283   1.5838   2.4309  -1.2243
 5K7  C26  C  CR16  0  -0.328   2.0507   3.7194  -1.0226
 5K7  H1   H  HOH1  0   0.473   3.3791   5.4697   1.2536
 5K7  H2   H  HCR6  0   0.268   3.0922   3.3842   2.1865
 5K7  H3   H  HCR6  0   0.249   2.2764   1.1100   1.8007
 5K7  H5   H  HCR6  0   0.254   0.9187  -2.0546   1.2410
 5K7  H6   H  HCR6  0   0.268   2.5967  -3.7539   1.7713
 5K7  H7   H  HOH1  0   0.473   4.7440  -4.4856   1.3496
 5K7  H8   H  HCR6  0   0.260   5.3668  -1.8346  -0.8797
 5K7  H9   H  HCR6  0   0.246   3.6808  -0.1297  -1.3950
 5K7  H11  H  HCH2  0   0.237  -0.8442  -1.5193  -2.3484
 5K7  H12  H  HCH2  0   0.250   0.2419  -2.3064  -1.2218
 5K7  H13  H  HCH2  0   0.234  -2.1124  -2.9865  -0.8436
 5K7  H14  H  HCH2  0   0.217  -1.4789  -2.1526   0.5650
 5K7  H15  H  HCH1  0   0.226  -3.2380  -0.9546  -1.6127
 5K7  H16  H  HCH2  0   0.287  -4.3209  -2.4888   0.0745
 5K7  H17  H  HCH2  0   0.262  -3.8116  -1.4136   1.3540
 5K7  H18  H  HCH3  0   0.238  -7.3185   0.9885   0.8540
 5K7  H19  H  HCH3  0   0.238  -8.0260  -0.5027   0.1969
 5K7  H20  H  HCH3  0   0.251  -7.9343  -0.2617   1.9529
 5K7  H21  H  HCH2  0   0.238  -3.1897   1.1345  -0.2835
 5K7  H22  H  HCH2  0   0.216  -2.1208   0.3809   0.8866
 5K7  H23  H  HCH2  0   0.248  -0.8633   1.8134  -0.6680
 5K7  H24  H  HCH2  0   0.230  -1.4895   0.9330  -2.0492
 5K7  H25  H  HCR6  0   0.253   1.1795   2.1658  -2.1938
 5K7  H26  H  HCR6  0   0.261   2.0042   4.4490  -1.8217

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
 5K7  O11  C10  single    1.349  0.020  1.349
 5K7  C26  C25  aromatic  1.385  0.020  1.385
 5K7  C26  C02  aromatic  1.392  0.020  1.392
 5K7  C09  C10  aromatic  1.391  0.020  1.391
 5K7  C09  C08  aromatic  1.388  0.020  1.388
 5K7  C10  C12  aromatic  1.394  0.020  1.394
 5K7  O01  C02  single    1.349  0.020  1.349
 5K7  C25  C05  aromatic  1.396  0.020  1.396
 5K7  C08  C07  aromatic  1.393  0.020  1.393
 5K7  C02  C03  aromatic  1.393  0.020  1.393
 5K7  C12  C13  aromatic  1.384  0.020  1.384
 5K7  C07  C13  aromatic  1.397  0.020  1.397
 5K7  C07  C06  single    1.484  0.020  1.484
 5K7  C05  C06  single    1.485  0.020  1.485
 5K7  C05  C04  aromatic  1.394  0.020  1.394
 5K7  C06  C14  double    1.345  0.020  1.345
 5K7  C03  C04  aromatic  1.386  0.020  1.386
 5K7  C14  C15  single    1.504  0.020  1.504
 5K7  C14  C24  single    1.504  0.020  1.504
 5K7  C16  C15  single    1.528  0.020  1.528
 5K7  C16  C17  single    1.527  0.020  1.527
 5K7  C23  C24  single    1.533  0.020  1.533
 5K7  C23  C17  single    1.527  0.020  1.527
 5K7  C18  C17  single    1.524  0.020  1.524
 5K7  C18  C19  single    1.506  0.020  1.506
 5K7  O20  C21  single    1.428  0.020  1.428
 5K7  O20  C19  single    1.328  0.020  1.328
 5K7  C19  O22  double    1.206  0.020  1.206
 5K7  O01  H1   single    0.850  0.020  0.980
 5K7  C03  H2   single    0.930  0.020  1.080
 5K7  C04  H3   single    0.930  0.020  1.080
 5K7  C08  H5   single    0.930  0.020  1.080
 5K7  C09  H6   single    0.930  0.020  1.080
 5K7  O11  H7   single    0.850  0.020  0.980
 5K7  C12  H8   single    0.930  0.020  1.080
 5K7  C13  H9   single    0.930  0.020  1.080
 5K7  C15  H11  single    0.970  0.020  1.090
 5K7  C15  H12  single    0.970  0.020  1.090
 5K7  C16  H13  single    0.970  0.020  1.090
 5K7  C16  H14  single    0.970  0.020  1.090
 5K7  C17  H15  single    0.970  0.020  1.090
 5K7  C18  H16  single    0.970  0.020  1.090
 5K7  C18  H17  single    0.970  0.020  1.090
 5K7  C21  H18  single    0.970  0.020  1.090
 5K7  C21  H19  single    0.970  0.020  1.090
 5K7  C21  H20  single    0.970  0.020  1.090
 5K7  C23  H21  single    0.970  0.020  1.090
 5K7  C23  H22  single    0.970  0.020  1.090
 5K7  C24  H23  single    0.970  0.020  1.090
 5K7  C24  H24  single    0.970  0.020  1.090
 5K7  C25  H25  single    0.930  0.020  1.080
 5K7  C26  H26  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
 5K7  H1   O01  C02  110.34  3.000
 5K7  C26  C02  C03  119.31  3.000
 5K7  C03  C02  O01  122.75  3.000
 5K7  C26  C02  O01  117.94  3.000
 5K7  H2   C03  C04  119.80  3.000
 5K7  H2   C03  C02  120.20  3.000
 5K7  C04  C03  C02  120.00  3.000
 5K7  H3   C04  C05  119.62  3.000
 5K7  H3   C04  C03  118.79  3.000
 5K7  C05  C04  C03  121.58  3.000
 5K7  C25  C05  C06  121.60  3.000
 5K7  C06  C05  C04  120.88  3.000
 5K7  C25  C05  C04  117.47  3.000
 5K7  C14  C06  C07  123.02  3.000
 5K7  C14  C06  C05  122.60  3.000
 5K7  C07  C06  C05  114.38  3.000
 5K7  C13  C07  C08  117.42  3.000
 5K7  C13  C07  C06  120.73  3.000
 5K7  C08  C07  C06  121.79  3.000
 5K7  H5   C08  C09  118.76  3.000
 5K7  H5   C08  C07  119.57  3.000
 5K7  C09  C08  C07  121.66  3.000
 5K7  H6   C09  C10  120.33  3.000
 5K7  H6   C09  C08  119.70  3.000
 5K7  C10  C09  C08  119.97  3.000
 5K7  C12  C10  O11  117.88  3.000
 5K7  C12  C10  C09  119.27  3.000
 5K7  O11  C10  C09  122.85  3.000
 5K7  H7   O11  C10  110.39  3.000
 5K7  H8   C12  C13  120.32  3.000
 5K7  H8   C12  C10  119.72  3.000
 5K7  C13  C12  C10  119.96  3.000
 5K7  H9   C13  C12  118.80  3.000
 5K7  H9   C13  C07  119.49  3.000
 5K7  C12  C13  C07  121.71  3.000
 5K7  C24  C14  C15  111.92  3.000
 5K7  C24  C14  C06  124.01  3.000
 5K7  C15  C14  C06  124.03  3.000
 5K7  H12  C15  H11  106.50  3.000
 5K7  H12  C15  C16  110.36  3.000
 5K7  H11  C15  C16  108.08  3.000
 5K7  H12  C15  C14  112.20  3.000
 5K7  H11  C15  C14  107.54  3.000
 5K7  C16  C15  C14  111.89  3.000
 5K7  H14  C16  H13  106.58  3.000
 5K7  H14  C16  C17  109.65  3.000
 5K7  H13  C16  C17  109.97  3.000
 5K7  H14  C16  C15  109.38  3.000
 5K7  H13  C16  C15  109.61  3.000
 5K7  C17  C16  C15  111.52  3.000
 5K7  H15  C17  C23  108.28  3.000
 5K7  H15  C17  C18  108.42  3.000
 5K7  C23  C17  C18  111.99  3.000
 5K7  H15  C17  C16  107.73  3.000
 5K7  C18  C17  C16  110.21  3.000
 5K7  C23  C17  C16  110.07  3.000
 5K7  H17  C18  H16  105.82  3.000
 5K7  H17  C18  C19  109.71  3.000
 5K7  H16  C18  C19  106.40  3.000
 5K7  H17  C18  C17  110.68  3.000
 5K7  H16  C18  C17  109.62  3.000
 5K7  C19  C18  C17  114.19  3.000
 5K7  O22  C19  O20  123.11  3.000
 5K7  O22  C19  C18  125.16  3.000
 5K7  O20  C19  C18  111.70  3.000
 5K7  C21  O20  C19  117.58  3.000
 5K7  H20  C21  H19  109.30  3.000
 5K7  H20  C21  H18  109.30  3.000
 5K7  H19  C21  H18  109.17  3.000
 5K7  H20  C21  O20  105.96  3.000
 5K7  H19  C21  O20  111.53  3.000
 5K7  H18  C21  O20  111.50  3.000
 5K7  H22  C23  H21  106.63  3.000
 5K7  H22  C23  C24  108.90  3.000
 5K7  H21  C23  C24  108.90  3.000
 5K7  H22  C23  C17  109.12  3.000
 5K7  H21  C23  C17  110.63  3.000
 5K7  C24  C23  C17  112.48  3.000
 5K7  H24  C24  H23  106.75  3.000
 5K7  H24  C24  C23  108.85  3.000
 5K7  H23  C24  C23  109.09  3.000
 5K7  H24  C24  C14  109.82  3.000
 5K7  H23  C24  C14  112.12  3.000
 5K7  C23  C24  C14  110.10  3.000
 5K7  H25  C25  C26  118.93  3.000
 5K7  H25  C25  C05  119.35  3.000
 5K7  C26  C25  C05  121.72  3.000
 5K7  H26  C26  C25  120.31  3.000
 5K7  H26  C26  C02  119.80  3.000
 5K7  C25  C26  C02  119.89  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
 5K7  CONST_01  C05  C25  C26  C02     0.00   0.0  0
 5K7  CONST_02  C05  C04  C03  C02     0.00   0.0  0
 5K7  CONST_03  C25  C26  C02  C03     0.00   0.0  0
 5K7  CONST_04  C25  C05  C04  C03     0.00   0.0  0
 5K7  CONST_05  C26  C25  C05  C04     0.00   0.0  0
 5K7  CONST_06  C26  C02  C03  C04     0.00   0.0  0
 5K7  CONST_07  C10  C09  C08  C07     0.00   0.0  0
 5K7  CONST_08  C10  C12  C13  C07     0.00   0.0  0
 5K7  CONST_09  C12  C10  C09  C08     0.00   0.0  0
 5K7  CONST_10  C12  C13  C07  C08     0.00   0.0  0
 5K7  CONST_11  C13  C12  C10  C09     0.00   0.0  0
 5K7  CONST_12  C13  C07  C08  C09     0.00   0.0  0
 5K7  CONST_13  C25  C26  C02  O01   180.00   0.0  0
 5K7  CONST_14  C04  C03  C02  O01   180.00   0.0  0
 5K7  CONST_15  C06  C05  C04  C03   180.00   0.0  0
 5K7  CONST_16  C09  C08  C07  C06   180.00   0.0  0
 5K7  CONST_17  C12  C13  C07  C06   180.00   0.0  0
 5K7  CONST_18  C26  C25  C05  C06   180.00   0.0  0
 5K7  CONST_19  O11  C10  C09  C08   180.00   0.0  0
 5K7  CONST_20  C13  C12  C10  O11   180.00   0.0  0
 5K7  CONST_21  H25  C25  C26  C02   180.00   0.0  0
 5K7  CONST_22  H3   C04  C03  C02   180.00   0.0  0
 5K7  CONST_23  H26  C26  C02  C03   180.00   0.0  0
 5K7  CONST_24  H2   C03  C04  C05   180.00   0.0  0
 5K7  CONST_25  H6   C09  C08  C07   180.00   0.0  0
 5K7  CONST_26  H8   C12  C13  C07   180.00   0.0  0
 5K7  CONST_27  H9   C13  C07  C08   180.00   0.0  0
 5K7  CONST_28  H5   C08  C09  C10   180.00   0.0  0
 5K7  Var_01    C17  C16  C15  C14    54.67  30.0  1
 5K7  Var_02    C17  C23  C24  C14   -55.95  30.0  1
 5K7  Var_03    C23  C24  C14  C15    55.72  30.0  1
 5K7  Var_04    C24  C14  C15  C16   -55.90  30.0  1
 5K7  Var_05    C07  C06  C05  C04   -52.52  30.0  2
 5K7  Var_06    C08  C07  C06  C05   124.48  30.0  2
 5K7  Var_07    C15  C14  C06  C05   172.10  30.0  2
 5K7  Var_08    O20  C19  C18  C17  -157.77  30.0  3
 5K7  Var_09    H18  C21  O20  C19   -61.04  30.0  3

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
 5K7  chir_01  C17  C16  C23  C18  positiv

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
 5K7  plan-1  C06  0.020
 5K7  plan-1  C07  0.020
 5K7  plan-1  C08  0.020
 5K7  plan-1  C09  0.020
 5K7  plan-1  C10  0.020
 5K7  plan-1  O11  0.020
 5K7  plan-1  C12  0.020
 5K7  plan-1  C13  0.020
 5K7  plan-1  H5   0.020
 5K7  plan-1  H6   0.020
 5K7  plan-1  H8   0.020
 5K7  plan-1  H9   0.020
 5K7  plan-2  C18  0.020
 5K7  plan-2  C19  0.020
 5K7  plan-2  O20  0.020
 5K7  plan-2  O22  0.020
 5K7  plan-3  O01  0.020
 5K7  plan-3  C02  0.020
 5K7  plan-3  C03  0.020
 5K7  plan-3  C04  0.020
 5K7  plan-3  C05  0.020
 5K7  plan-3  C06  0.020
 5K7  plan-3  C25  0.020
 5K7  plan-3  C26  0.020
 5K7  plan-3  H2   0.020
 5K7  plan-3  H3   0.020
 5K7  plan-3  H25  0.020
 5K7  plan-3  H26  0.020

