# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 21:50:52 2020
#   Inital geometry file: a 136 line input string
#   Ligand name: ethyl 3-{4-[cyclohexylidene(4-hydroxyphenyl)methyl]phenyl}prop-2-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)C=Cc1ccc(cc1)[C](=[C]2CC[CH2]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
 7FD  7FD  'ethyl 3-{4-[cyclohexylidene(4-hydroxyphenyl)methyl]phenyl}prop-2-enoate'  ligand  53  27  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_7FD
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
 7FD  O01  O  OH1   0  -0.632    5.3154  -4.1170  -0.1057
 7FD  C02  C  CR6   0   0.341    4.5860  -2.9851  -0.0389
 7FD  C03  C  CR16  0  -0.373    4.8719  -1.8593  -0.8053
 7FD  C04  C  CR16  0  -0.282    4.0822  -0.7245  -0.6927
 7FD  C05  C  CR16  0  -0.323    3.4984  -2.9591   0.8329
 7FD  C06  C  CR16  0  -0.279    2.7185  -1.8198   0.9290
 7FD  C07  C  CR6   0   0.011    2.9994  -0.6738   0.1823
 7FD  C08  C  C     0  -0.021    2.1343   0.5278   0.2842
 7FD  C09  C  CR6   0   0.032    0.6954   0.2626   0.0411
 7FD  C10  C  CR16  0  -0.277    0.2814  -0.4070  -1.1102
 7FD  C11  C  CR16  0  -0.289   -1.0579  -0.6768  -1.3308
 7FD  C12  C  CR6   0   0.133   -2.0328  -0.3024  -0.4018
 7FD  C13  C  C1    0  -0.214   -3.4261  -0.6149  -0.6885
 7FD  C20  C  CR16  0  -0.302   -1.6157   0.3481   0.7637
 7FD  C21  C  CR16  0  -0.270   -0.2782   0.6211   0.9786
 7FD  C22  C  C     0   0.109    2.6084   1.7543   0.5704
 7FD  C23  C  CH2   0  -0.501    1.7934   3.0149   0.4723
 7FD  C24  C  CH2   0  -0.426    2.4492   3.9805  -0.5241
 7FD  C25  C  CH2   0  -0.436    3.8943   4.2860  -0.1513
 7FD  C26  C  CH2   0  -0.429    4.7084   3.0063  -0.0028
 7FD  C27  C  CH2   0  -0.504    4.0326   2.0330   0.9657
 7FD  H1   H  HOH1  0   0.474    6.0394  -4.0122  -0.7331
 7FD  H2   H  HCR6  0   0.270    5.7057  -1.8675  -1.4984
 7FD  H3   H  HCR6  0   0.255    4.3119   0.1349  -1.3112
 7FD  H4   H  HCR6  0   0.261    3.2676  -3.8318   1.4316
 7FD  H5   H  HCR6  0   0.248    1.8749  -1.8197   1.6089
 7FD  H7   H  HCR6  0   0.251    1.0148  -0.7137  -1.8456
 7FD  H8   H  HCR6  0   0.259   -1.3571  -1.1864  -2.2390
 7FD  H9   H  H     0   0.267   -3.5962  -1.1661  -1.6085
 7FD  H12  H  HCR6  0   0.256   -2.3352   0.6359   1.5196
 7FD  H13  H  HCR6  0   0.260    0.0237   1.1092   1.8967
 7FD  H15  H  HCH2  0   0.248    0.7663   2.8218   0.1664
 7FD  H16  H  HCH2  0   0.231    1.7479   3.4986   1.4549
 7FD  H17  H  HCH2  0   0.217    2.4144   3.5357  -1.5239
 7FD  H18  H  HCH2  0   0.233    1.8644   4.9020  -0.5716
 7FD  H19  H  HCH2  0   0.231    4.3481   4.9381  -0.9015
 7FD  H20  H  HCH2  0   0.212    3.9144   4.8403   0.7935
 7FD  H21  H  HCH2  0   0.217    4.8173   2.5248  -0.9803
 7FD  H22  H  HCH2  0   0.232    5.7176   3.2338   0.3481
 7FD  H23  H  HCH2  0   0.236    4.0091   2.4980   1.9595
 7FD  H24  H  HCH2  0   0.249    4.6177   1.1200   1.0628
 7FD  C1   C  C1    0  -0.432   -4.4914  -0.2906   0.0542
 7FD  C2   C  C     0   0.600   -5.8443  -0.6830  -0.3700
 7FD  O1   O  O     0  -0.462   -6.1103  -1.3121  -1.3695
 7FD  O2   O  O2    0  -0.468   -6.7576  -0.2570   0.4938
 7FD  C5   C  CH2   0  -0.181   -8.1344  -0.5618   0.2279
 7FD  C6   C  CH3   0  -0.689   -8.9624   0.0546   1.3290
 7FD  H6   H  H     0   0.276   -4.4032   0.2655   0.9794
 7FD  H10  H  HCH2  0   0.235   -8.4204  -0.1591  -0.7459
 7FD  H11  H  HCH2  0   0.235   -8.2711  -1.6449   0.1961
 7FD  H14  H  HCH3  0   0.240  -10.0139  -0.1731   1.1565
 7FD  H25  H  HCH3  0   0.236   -8.6911  -0.3436   2.3066
 7FD  H26  H  HCH3  0   0.236   -8.8551   1.1391   1.3519

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
 7FD  C05  C06  aromatic  1.384  0.020  1.384
 7FD  C05  C02  aromatic  1.394  0.020  1.394
 7FD  O01  C02  single    1.348  0.020  1.348
 7FD  C06  C07  aromatic  1.396  0.020  1.396
 7FD  C13  C12  single    1.456  0.020  1.456
 7FD  C20  C21  aromatic  1.382  0.020  1.382
 7FD  C20  C12  aromatic  1.398  0.020  1.398
 7FD  C02  C03  aromatic  1.392  0.020  1.392
 7FD  C21  C09  aromatic  1.398  0.020  1.398
 7FD  C12  C11  aromatic  1.398  0.020  1.398
 7FD  C07  C08  single    1.484  0.020  1.484
 7FD  C07  C04  aromatic  1.393  0.020  1.393
 7FD  C09  C08  single    1.483  0.020  1.483
 7FD  C09  C10  aromatic  1.395  0.020  1.395
 7FD  C11  C10  aromatic  1.384  0.020  1.384
 7FD  C03  C04  aromatic  1.387  0.020  1.387
 7FD  C08  C22  double    1.346  0.020  1.346
 7FD  C26  C27  single    1.530  0.020  1.530
 7FD  C26  C25  single    1.524  0.020  1.524
 7FD  C22  C27  single    1.504  0.020  1.504
 7FD  C22  C23  single    1.504  0.020  1.504
 7FD  C24  C25  single    1.523  0.020  1.523
 7FD  C24  C23  single    1.535  0.020  1.535
 7FD  O01  H1   single    0.850  0.020  0.980
 7FD  C03  H2   single    0.930  0.020  1.080
 7FD  C04  H3   single    0.930  0.020  1.080
 7FD  C05  H4   single    0.930  0.020  1.080
 7FD  C06  H5   single    0.930  0.020  1.080
 7FD  C10  H7   single    0.930  0.020  1.080
 7FD  C11  H8   single    0.930  0.020  1.080
 7FD  C13  H9   single    0.930  0.020  1.080
 7FD  C20  H12  single    0.930  0.020  1.080
 7FD  C21  H13  single    0.930  0.020  1.080
 7FD  C23  H15  single    0.970  0.020  1.090
 7FD  C23  H16  single    0.970  0.020  1.090
 7FD  C24  H17  single    0.970  0.020  1.090
 7FD  C24  H18  single    0.970  0.020  1.090
 7FD  C25  H19  single    0.970  0.020  1.090
 7FD  C25  H20  single    0.970  0.020  1.090
 7FD  C26  H21  single    0.970  0.020  1.090
 7FD  C26  H22  single    0.970  0.020  1.090
 7FD  C27  H23  single    0.970  0.020  1.090
 7FD  C27  H24  single    0.970  0.020  1.090
 7FD  C13  C1   double    1.339  0.020  1.339
 7FD  C1   C2   single    1.471  0.020  1.471
 7FD  C2   O1   double    1.211  0.020  1.211
 7FD  C2   O2   single    1.327  0.020  1.327
 7FD  O2   C5   single    1.435  0.020  1.435
 7FD  C5   C6   single    1.509  0.020  1.509
 7FD  C1   H6   single    0.930  0.020  1.080
 7FD  C5   H10  single    0.970  0.020  1.090
 7FD  C5   H11  single    0.970  0.020  1.090
 7FD  C6   H14  single    0.970  0.020  1.090
 7FD  C6   H25  single    0.970  0.020  1.090
 7FD  C6   H26  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
 7FD  H1   O01  C02  110.33  3.000
 7FD  C05  C02  C03  119.31  3.000
 7FD  C03  C02  O01  122.73  3.000
 7FD  C05  C02  O01  117.95  3.000
 7FD  H2   C03  C04  119.73  3.000
 7FD  H2   C03  C02  120.26  3.000
 7FD  C04  C03  C02  120.01  3.000
 7FD  H3   C04  C07  119.63  3.000
 7FD  H3   C04  C03  118.81  3.000
 7FD  C07  C04  C03  121.56  3.000
 7FD  H4   C05  C06  120.31  3.000
 7FD  H4   C05  C02  119.79  3.000
 7FD  C06  C05  C02  119.89  3.000
 7FD  H5   C06  C07  119.48  3.000
 7FD  H5   C06  C05  118.84  3.000
 7FD  C07  C06  C05  121.68  3.000
 7FD  C08  C07  C06  120.70  3.000
 7FD  C08  C07  C04  121.71  3.000
 7FD  C06  C07  C04  117.54  3.000
 7FD  C22  C08  C09  122.66  3.000
 7FD  C22  C08  C07  123.17  3.000
 7FD  C09  C08  C07  114.17  3.000
 7FD  C21  C09  C10  118.02  3.000
 7FD  C10  C09  C08  120.60  3.000
 7FD  C21  C09  C08  121.32  3.000
 7FD  H7   C10  C11  119.47  3.000
 7FD  H7   C10  C09  119.71  3.000
 7FD  C11  C10  C09  120.82  3.000
 7FD  H8   C11  C12  119.37  3.000
 7FD  H8   C11  C10  119.51  3.000
 7FD  C12  C11  C10  121.12  3.000
 7FD  C20  C12  C13  123.31  3.000
 7FD  C20  C12  C11  118.07  3.000
 7FD  C13  C12  C11  118.62  3.000
 7FD  C1   C13  H9   117.93  3.000
 7FD  C1   C13  C12  126.88  3.000
 7FD  H9   C13  C12  115.19  3.000
 7FD  H12  C20  C21  118.83  3.000
 7FD  H12  C20  C12  120.50  3.000
 7FD  C21  C20  C12  120.67  3.000
 7FD  H13  C21  C20  119.39  3.000
 7FD  H13  C21  C09  119.33  3.000
 7FD  C20  C21  C09  121.27  3.000
 7FD  C27  C22  C23  112.02  3.000
 7FD  C23  C22  C08  123.98  3.000
 7FD  C27  C22  C08  123.94  3.000
 7FD  H16  C23  H15  106.91  3.000
 7FD  H16  C23  C24  108.79  3.000
 7FD  H15  C23  C24  109.41  3.000
 7FD  H16  C23  C22  109.50  3.000
 7FD  H15  C23  C22  112.38  3.000
 7FD  C24  C23  C22  109.76  3.000
 7FD  H18  C24  H17  106.62  3.000
 7FD  H18  C24  C25  110.44  3.000
 7FD  H17  C24  C25  109.58  3.000
 7FD  H18  C24  C23  109.28  3.000
 7FD  H17  C24  C23  108.89  3.000
 7FD  C25  C24  C23  111.88  3.000
 7FD  H20  C25  H19  106.41  3.000
 7FD  H20  C25  C26  109.33  3.000
 7FD  H19  C25  C26  110.25  3.000
 7FD  H20  C25  C24  109.26  3.000
 7FD  H19  C25  C24  110.22  3.000
 7FD  C26  C25  C24  111.23  3.000
 7FD  H22  C26  H21  106.65  3.000
 7FD  H22  C26  C27  109.70  3.000
 7FD  H21  C26  C27  109.22  3.000
 7FD  H22  C26  C25  110.48  3.000
 7FD  H21  C26  C25  109.59  3.000
 7FD  C27  C26  C25  111.09  3.000
 7FD  H24  C27  H23  106.63  3.000
 7FD  H24  C27  C26  110.63  3.000
 7FD  H23  C27  C26  108.24  3.000
 7FD  H24  C27  C22  112.15  3.000
 7FD  H23  C27  C22  107.23  3.000
 7FD  C26  C27  C22  111.69  3.000
 7FD  H6   C1   C2   117.27  3.000
 7FD  H6   C1   C13  122.25  3.000
 7FD  C2   C1   C13  120.48  3.000
 7FD  O2   C2   O1   123.57  3.000
 7FD  O2   C2   C1   111.07  3.000
 7FD  O1   C2   C1   125.36  3.000
 7FD  C5   O2   C2   118.12  3.000
 7FD  H11  C5   H10  107.88  3.000
 7FD  H11  C5   C6   110.96  3.000
 7FD  H10  C5   C6   110.87  3.000
 7FD  H11  C5   O2   109.64  3.000
 7FD  H10  C5   O2   109.77  3.000
 7FD  C6   C5   O2   107.72  3.000
 7FD  H26  C6   H25  108.67  3.000
 7FD  H26  C6   H14  107.84  3.000
 7FD  H25  C6   H14  107.81  3.000
 7FD  H26  C6   C5   111.57  3.000
 7FD  H25  C6   C5   111.62  3.000
 7FD  H14  C6   C5   109.18  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
 7FD  CONST_01  C07  C06  C05  C02     0.00   0.0  0
 7FD  CONST_02  C07  C04  C03  C02     0.00   0.0  0
 7FD  CONST_03  C06  C05  C02  C03     0.00   0.0  0
 7FD  CONST_04  C06  C07  C04  C03     0.00   0.0  0
 7FD  CONST_05  C05  C06  C07  C04     0.00   0.0  0
 7FD  CONST_06  C05  C02  C03  C04     0.00   0.0  0
 7FD  CONST_07  C12  C20  C21  C09     0.00   0.0  0
 7FD  CONST_08  C12  C11  C10  C09     0.00   0.0  0
 7FD  CONST_09  C20  C21  C09  C10     0.00   0.0  0
 7FD  CONST_10  C20  C12  C11  C10     0.00   0.0  0
 7FD  CONST_11  C21  C20  C12  C11     0.00   0.0  0
 7FD  CONST_12  C21  C09  C10  C11     0.00   0.0  0
 7FD  CONST_13  C06  C05  C02  O01   180.00   0.0  0
 7FD  CONST_14  C04  C03  C02  O01   180.00   0.0  0
 7FD  CONST_15  C08  C07  C04  C03   180.00   0.0  0
 7FD  CONST_16  C08  C07  C06  C05   180.00   0.0  0
 7FD  CONST_17  C20  C21  C09  C08   180.00   0.0  0
 7FD  CONST_18  C11  C10  C09  C08   180.00   0.0  0
 7FD  CONST_19  C13  C12  C11  C10   180.00   0.0  0
 7FD  CONST_20  C21  C20  C12  C13   180.00   0.0  0
 7FD  CONST_21  H5   C06  C05  C02   180.00   0.0  0
 7FD  CONST_22  H3   C04  C03  C02   180.00   0.0  0
 7FD  CONST_23  H4   C05  C02  C03   180.00   0.0  0
 7FD  CONST_24  H2   C03  C02  C05   180.00   0.0  0
 7FD  CONST_25  H12  C20  C21  C09   180.00   0.0  0
 7FD  CONST_26  H8   C11  C10  C09   180.00   0.0  0
 7FD  CONST_27  H13  C21  C09  C10   180.00   0.0  0
 7FD  CONST_28  H7   C10  C11  C12   180.00   0.0  0
 7FD  Var_01    C25  C26  C27  C22    54.06  30.0  1
 7FD  Var_02    C25  C24  C23  C22   -56.04  30.0  1
 7FD  Var_03    C26  C27  C22  C23   -56.65  30.0  1
 7FD  Var_04    C26  C25  C24  C23    54.82  30.0  1
 7FD  Var_05    C27  C26  C25  C24   -53.12  30.0  1
 7FD  Var_06    C27  C22  C23  C24    56.83  30.0  1
 7FD  Var_07    C09  C08  C07  C04   123.59  30.0  2
 7FD  Var_08    C21  C09  C08  C07   124.96  30.0  2
 7FD  Var_09    C1   C13  C12  C11  -177.26  30.0  2
 7FD  Var_10    C2   C1   C13  C12  -179.86   0.0  2
 7FD  Var_11    O1   C2   C1   C13     0.65  30.0  2
 7FD  Var_12    C6   C5   O2   C2   -178.70  30.0  3
 7FD  Var_13    H14  C6   C5   O2   -179.32  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
 7FD  plan-1  O01  0.020
 7FD  plan-1  C02  0.020
 7FD  plan-1  C03  0.020
 7FD  plan-1  C04  0.020
 7FD  plan-1  C05  0.020
 7FD  plan-1  C06  0.020
 7FD  plan-1  C07  0.020
 7FD  plan-1  C08  0.020
 7FD  plan-1  H2   0.020
 7FD  plan-1  H3   0.020
 7FD  plan-1  H4   0.020
 7FD  plan-1  H5   0.020
 7FD  plan-2  C08  0.020
 7FD  plan-2  C09  0.020
 7FD  plan-2  C10  0.020
 7FD  plan-2  C11  0.020
 7FD  plan-2  C12  0.020
 7FD  plan-2  C13  0.020
 7FD  plan-2  C20  0.020
 7FD  plan-2  C21  0.020
 7FD  plan-2  H7   0.020
 7FD  plan-2  H8   0.020
 7FD  plan-2  H12  0.020
 7FD  plan-2  H13  0.020
 7FD  plan-3  C12  0.020
 7FD  plan-3  C13  0.020
 7FD  plan-3  H9   0.020
 7FD  plan-3  C1   0.020
 7FD  plan-3  C2   0.020
 7FD  plan-3  H6   0.020
 7FD  plan-4  C1   0.020
 7FD  plan-4  C2   0.020
 7FD  plan-4  O1   0.020
 7FD  plan-4  O2   0.020

