# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 10:03:06 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: (~{E})-3-[4-oxidanyl-3-(5-prop-2-enyl-2-propoxy-phenyl)phenyl]prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCOc1ccc(CC=C)cc1c2cc(\C=C\C(O)=O)ccc2O
#
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
 4CU  4CU  '(~{E})-3-[4-oxidanyl-3-(5-prop-2-enyl-2-propoxy-phenyl)phenyl]prop-2-enoic acid'  ligand  47  25  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4CU
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
 4CU  C12   C  CR6   0  -0.021  -0.1772   0.1630   0.6536
 4CU  C11   C  CR16  0  -0.336   0.9660  -0.2631  -0.0034
 4CU  C14   C  CR16  0  -0.302  -1.8125  -1.6943   0.4083
 4CU  C15   C  CR6   0   0.117  -3.0521  -2.2184   0.0419
 4CU  C17   C  C1    0  -0.145  -2.4263  -4.5478  -0.5878
 4CU  C20   C  CR16  0  -0.368  -3.7083   0.0067  -0.6628
 4CU  C21   C  CR6   0   0.360  -2.4670   0.5120  -0.2944
 4CU  O22   O  O2    0  -0.462  -2.0903   1.7916  -0.4503
 4CU  O01   O  OH1   0  -0.606  -1.1464   1.4340   2.3683
 4CU  C02   C  CR6   0   0.345  -0.0384   1.0633   1.7174
 4CU  C03   C  CR16  0  -0.360   1.2294   1.5220   2.0815
 4CU  C04   C  CR16  0  -0.304   2.3512   1.0877   1.4065
 4CU  C05   C  CR6   0   0.140   2.2443   0.1798   0.3487
 4CU  C06   C  C1    0  -0.214   3.3860  -0.3130  -0.4009
 4CU  C07   C  C1    0  -0.433   4.6775  -0.0248  -0.1857
 4CU  C08   C  C     0   0.533   5.7208  -0.5984  -1.0422
 4CU  O09   O  O     0  -0.457   5.5345  -1.3450  -1.9777
 4CU  O10   O  OH1   0  -0.607   6.9354  -0.1957  -0.6724
 4CU  C13   C  CR6   0  -0.023  -1.5079  -0.3504   0.2609
 4CU  C18   C  C2    0  -0.538  -1.5778  -5.4346  -0.0813
 4CU  C19   C  CR16  0  -0.322  -3.9876  -1.3458  -0.4909
 4CU  C23   C  CH2   0  -0.166  -3.0395   2.7433  -0.8996
 4CU  C24   C  CH2   0  -0.456  -2.3768   4.1045  -0.9159
 4CU  C25   C  CH3   0  -0.674  -3.3490   5.1842  -1.3713
 4CU  H111  H  HCR6  0   0.258   0.8580  -0.9633  -0.8240
 4CU  H141  H  HCR6  0   0.242  -1.0600  -2.3501   0.8333
 4CU  H171  H  H     0   0.246  -2.4707  -4.4048  -1.6640
 4CU  H201  H  HCR6  0   0.276  -4.4683   0.6436  -1.0952
 4CU  H011  H  HOH1  0   0.479  -0.9339   2.0515   3.0778
 4CU  H031  H  HCR6  0   0.278   1.3344   2.2195   2.9045
 4CU  H041  H  HCR6  0   0.263   3.3184   1.4637   1.7144
 4CU  H061  H  H     0   0.267   3.1468  -0.9852  -1.2199
 4CU  H071  H  H     0   0.276   4.9934   0.6319   0.6156
 4CU  H1    H  HOH1  0   0.479   7.6010  -0.5789  -1.2621
 4CU  H161  H  HCH2  0   0.253  -3.2671  -3.9617   1.2806
 4CU  H162  H  HCH2  0   0.258  -4.3809  -3.8802  -0.0727
 4CU  H182  H  H     0   0.237  -0.9294  -6.0261  -0.7144
 4CU  H181  H  H     0   0.233  -1.5019  -5.6026   0.9869
 4CU  H191  H  HCR6  0   0.252  -4.9616  -1.7165  -0.7880
 4CU  H232  H  HCH2  0   0.217  -3.3949   2.4852  -1.9044
 4CU  H231  H  HCH2  0   0.217  -3.9122   2.7511  -0.2354
 4CU  H241  H  HCH2  0   0.231  -2.0028   4.3376   0.0840
 4CU  H242  H  HCH2  0   0.230  -1.5117   4.0789  -1.5833
 4CU  H252  H  HCH3  0   0.223  -3.7394   4.9749  -2.3686
 4CU  H251  H  HCH3  0   0.224  -4.1995   5.2664  -0.6928
 4CU  H253  H  HCH3  0   0.238  -2.8603   6.1575  -1.4068
 4CU  C16   C  CH2   0  -0.575  -3.3463  -3.6875   0.2246

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
 4CU  C18  C17   double    1.328  0.020  1.328
 4CU  C17  C16   single    1.499  0.020  1.499
 4CU  C16  C15   single    1.509  0.020  1.509
 4CU  C15  C19   aromatic  1.386  0.020  1.386
 4CU  C15  C14   aromatic  1.395  0.020  1.395
 4CU  C19  C20   aromatic  1.392  0.020  1.392
 4CU  C14  C13   aromatic  1.386  0.020  1.386
 4CU  C20  C21   aromatic  1.390  0.020  1.390
 4CU  C13  C21   aromatic  1.404  0.020  1.404
 4CU  C13  C12   single    1.479  0.020  1.479
 4CU  C21  O22   single    1.343  0.020  1.343
 4CU  C11  C12   aromatic  1.386  0.020  1.386
 4CU  C11  C05   aromatic  1.398  0.020  1.398
 4CU  C12  C02   aromatic  1.400  0.020  1.400
 4CU  O09  C08   double    1.211  0.020  1.211
 4CU  C06  C05   single    1.452  0.020  1.452
 4CU  C06  C07   double    1.341  0.020  1.341
 4CU  C08  C07   single    1.467  0.020  1.467
 4CU  C08  O10   single    1.332  0.020  1.332
 4CU  O22  C23   single    1.417  0.020  1.417
 4CU  C05  C04   aromatic  1.398  0.020  1.398
 4CU  C23  C24   single    1.514  0.020  1.514
 4CU  C02  O01   single    1.337  0.020  1.337
 4CU  C02  C03   aromatic  1.397  0.020  1.397
 4CU  C04  C03   aromatic  1.379  0.020  1.379
 4CU  C24  C25   single    1.523  0.020  1.523
 4CU  C11  H111  single    0.930  0.020  1.080
 4CU  C14  H141  single    0.930  0.020  1.080
 4CU  C17  H171  single    0.930  0.020  1.080
 4CU  C20  H201  single    0.930  0.020  1.080
 4CU  O01  H011  single    0.850  0.020  0.980
 4CU  C03  H031  single    0.930  0.020  1.080
 4CU  C04  H041  single    0.930  0.020  1.080
 4CU  C06  H061  single    0.930  0.020  1.080
 4CU  C07  H071  single    0.930  0.020  1.080
 4CU  O10  H1    single    0.850  0.020  0.980
 4CU  C16  H161  single    0.970  0.020  1.090
 4CU  C16  H162  single    0.970  0.020  1.090
 4CU  C18  H182  single    0.930  0.020  1.080
 4CU  C18  H181  single    0.930  0.020  1.080
 4CU  C19  H191  single    0.930  0.020  1.080
 4CU  C23  H232  single    0.970  0.020  1.090
 4CU  C23  H231  single    0.970  0.020  1.090
 4CU  C24  H241  single    0.970  0.020  1.090
 4CU  C24  H242  single    0.970  0.020  1.090
 4CU  C25  H252  single    0.970  0.020  1.090
 4CU  C25  H251  single    0.970  0.020  1.090
 4CU  C25  H253  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
 4CU  C13   C12  C02   120.92  3.000
 4CU  C02   C12  C11   118.43  3.000
 4CU  C13   C12  C11   120.63  3.000
 4CU  H111  C11  C05   119.10  3.000
 4CU  H111  C11  C12   118.38  3.000
 4CU  C05   C11  C12   122.52  3.000
 4CU  H141  C14  C13   118.39  3.000
 4CU  H141  C14  C15   119.48  3.000
 4CU  C13   C14  C15   122.13  3.000
 4CU  C19   C15  C16   121.85  3.000
 4CU  C19   C15  C14   117.67  3.000
 4CU  C16   C15  C14   120.47  3.000
 4CU  H171  C17  C18   119.47  3.000
 4CU  H171  C17  C16   115.86  3.000
 4CU  C18   C17  C16   124.67  3.000
 4CU  H201  C20  C19   118.72  3.000
 4CU  H201  C20  C21   121.29  3.000
 4CU  C19   C20  C21   119.99  3.000
 4CU  C13   C21  O22   116.07  3.000
 4CU  O22   C21  C20   124.48  3.000
 4CU  C13   C21  C20   119.44  3.000
 4CU  C23   O22  C21   119.26  3.000
 4CU  H011  O01  C02   110.68  3.000
 4CU  C03   C02  O01   122.28  3.000
 4CU  C03   C02  C12   119.94  3.000
 4CU  O01   C02  C12   117.76  3.000
 4CU  H031  C03  C04   119.69  3.000
 4CU  H031  C03  C02   119.82  3.000
 4CU  C04   C03  C02   120.49  3.000
 4CU  H041  C04  C05   120.60  3.000
 4CU  H041  C04  C03   118.57  3.000
 4CU  C05   C04  C03   120.83  3.000
 4CU  C06   C05  C04   123.43  3.000
 4CU  C04   C05  C11   117.79  3.000
 4CU  C06   C05  C11   118.78  3.000
 4CU  H061  C06  C07   117.79  3.000
 4CU  H061  C06  C05   115.22  3.000
 4CU  C07   C06  C05   126.99  3.000
 4CU  H071  C07  C08   117.50  3.000
 4CU  H071  C07  C06   122.01  3.000
 4CU  C08   C07  C06   120.49  3.000
 4CU  O10   C08  O09   122.75  3.000
 4CU  O10   C08  C07   111.61  3.000
 4CU  O09   C08  C07   125.64  3.000
 4CU  H1    O10  C08   109.76  3.000
 4CU  C21   C13  C14   119.17  3.000
 4CU  C21   C13  C12   120.41  3.000
 4CU  C14   C13  C12   120.40  3.000
 4CU  H181  C18  H182  116.74  3.000
 4CU  H181  C18  C17   121.61  3.000
 4CU  H182  C18  C17   121.65  3.000
 4CU  H191  C19  C20   118.62  3.000
 4CU  H191  C19  C15   119.79  3.000
 4CU  C20   C19  C15   121.59  3.000
 4CU  H231  C23  H232  107.38  3.000
 4CU  H231  C23  C24   110.39  3.000
 4CU  H232  C23  C24   110.10  3.000
 4CU  H231  C23  O22   110.22  3.000
 4CU  H232  C23  O22   110.46  3.000
 4CU  C24   C23  O22   108.30  3.000
 4CU  H242  C24  H241  107.03  3.000
 4CU  H242  C24  C25   109.84  3.000
 4CU  H241  C24  C25   109.94  3.000
 4CU  H242  C24  C23   109.38  3.000
 4CU  H241  C24  C23   109.37  3.000
 4CU  C25   C24  C23   111.18  3.000
 4CU  H253  C25  H251  107.62  3.000
 4CU  H253  C25  H252  107.58  3.000
 4CU  H251  C25  H252  107.69  3.000
 4CU  H253  C25  C24   110.90  3.000
 4CU  H251  C25  C24   111.41  3.000
 4CU  H252  C25  C24   111.45  3.000
 4CU  H162  C16  H161  106.66  3.000
 4CU  H162  C16  C17   109.40  3.000
 4CU  H161  C16  C17   109.57  3.000
 4CU  H162  C16  C15   108.84  3.000
 4CU  H161  C16  C15   110.28  3.000
 4CU  C17   C16  C15   111.93  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
 4CU  CONST_01  C15   C14  C13  C12   180.00   0.0  0
 4CU  CONST_02  C20   C21  C13  C12   180.00   0.0  0
 4CU  CONST_03  C04   C05  C11  C12     0.00   0.0  0
 4CU  CONST_04  C04   C03  C02  C12     0.00   0.0  0
 4CU  CONST_07  C03   C02  C12  C11     0.00   0.0  0
 4CU  CONST_08  C03   C04  C05  C11     0.00   0.0  0
 4CU  CONST_09  C20   C19  C15  C14     0.00   0.0  0
 4CU  CONST_10  C20   C21  C13  C14     0.00   0.0  0
 4CU  CONST_12  C21   C20  C19  C15     0.00   0.0  0
 4CU  CONST_13  C21   C13  C14  C15     0.00   0.0  0
 4CU  CONST_15  C05   C11  C12  C02     0.00   0.0  0
 4CU  CONST_16  C05   C04  C03  C02     0.00   0.0  0
 4CU  CONST_17  C13   C12  C02  C03   180.00   0.0  0
 4CU  CONST_18  C13   C12  C11  C05   180.00   0.0  0
 4CU  CONST_19  C19   C15  C14  C13     0.00   0.0  0
 4CU  CONST_20  C19   C20  C21  C13     0.00   0.0  0
 4CU  CONST_21  O22   C21  C13  C12     0.00   0.0  0
 4CU  CONST_22  C06   C05  C11  C12   180.00   0.0  0
 4CU  CONST_23  O01   C02  C12  C11   180.00   0.0  0
 4CU  CONST_24  O22   C21  C13  C14   180.00   0.0  0
 4CU  CONST_25  C16   C15  C19  C20   180.00   0.0  0
 4CU  CONST_26  C19   C20  C21  O22   180.00   0.0  0
 4CU  CONST_27  C13   C12  C02  O01     0.00   0.0  0
 4CU  CONST_28  C04   C03  C02  O01   180.00   0.0  0
 4CU  CONST_29  C06   C05  C04  C03   180.00   0.0  0
 4CU  CONST_30  C16   C15  C14  C13   180.00   0.0  0
 4CU  CONST_31  H141  C14  C13  C12     0.00   0.0  0
 4CU  CONST_32  H031  C03  C02  C12   180.00   0.0  0
 4CU  CONST_33  H041  C04  C05  C11   180.00   0.0  0
 4CU  CONST_34  H191  C19  C15  C14   180.00   0.0  0
 4CU  CONST_35  H201  C20  C19  C15   180.00   0.0  0
 4CU  CONST_36  H111  C11  C12  C02   180.00   0.0  0
 4CU  CONST_37  H1    O10  C08  C07   180.00   0.0  0
 4CU  Var_01    C07   C06  C05  C11  -178.29  30.0  2
 4CU  Var_02    C17   C16  C15  C14   -61.88  30.0  2
 4CU  Var_03    C08   C07  C06  C05  -179.53   0.0  2
 4CU  Var_04    C18   C17  C16  C15   118.09  30.0  2
 4CU  Var_05    C24   C23  O22  C21   177.03  30.0  3
 4CU  Var_06    C25   C24  C23  O22  -179.17  30.0  3
 4CU  Var_07    O09   C08  C07  C06     0.13  30.0  3
 4CU  Var_08    H182  C18  C17  C16  -179.55   0.0  2
 4CU  Var_09    H252  C25  C24  C23   -58.66  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
 4CU  plan-1  C12   0.020
 4CU  plan-1  C11   0.020
 4CU  plan-1  O01   0.020
 4CU  plan-1  C02   0.020
 4CU  plan-1  C03   0.020
 4CU  plan-1  C04   0.020
 4CU  plan-1  C05   0.020
 4CU  plan-1  C06   0.020
 4CU  plan-1  C13   0.020
 4CU  plan-1  H111  0.020
 4CU  plan-1  H031  0.020
 4CU  plan-1  H041  0.020
 4CU  plan-2  C12   0.020
 4CU  plan-2  C14   0.020
 4CU  plan-2  C15   0.020
 4CU  plan-2  C20   0.020
 4CU  plan-2  C21   0.020
 4CU  plan-2  O22   0.020
 4CU  plan-2  C13   0.020
 4CU  plan-2  C19   0.020
 4CU  plan-2  H141  0.020
 4CU  plan-2  H201  0.020
 4CU  plan-2  H191  0.020
 4CU  plan-2  C16   0.020
 4CU  plan-3  C07   0.020
 4CU  plan-3  C08   0.020
 4CU  plan-3  O09   0.020
 4CU  plan-3  O10   0.020
 4CU  plan-3  H1    0.020
 4CU  plan-4  C17   0.020
 4CU  plan-4  C18   0.020
 4CU  plan-4  H171  0.020
 4CU  plan-4  H182  0.020
 4CU  plan-4  H181  0.020
 4CU  plan-4  C16   0.020
 4CU  plan-5  C05   0.020
 4CU  plan-5  C06   0.020
 4CU  plan-5  C07   0.020
 4CU  plan-5  C08   0.020
 4CU  plan-5  H061  0.020
 4CU  plan-5  H071  0.020

