# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 10:31:31 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: (3E)-4-(8-methylnaphthalen-1-yl)but-3-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc2cccc(\C=C\CC(O)=O)c12
#
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
 70H  70H  '(3E)-4-(8-methylnaphthalen-1-yl)but-3-enoic acid'  ligand  31  17  .  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_70H
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
 70H  C10  C  C1    0  -0.173  -2.0031  -0.0628  -0.4926
 70H  C11  C  CH2   0  -0.655  -3.2928  -0.7878  -0.2989
 70H  C12  C  C     0   0.554  -4.4422   0.1436  -0.0092
 70H  C15  C  CR16  0  -0.331   4.0764   0.2411  -0.0108
 70H  C02  C  CR6   0   0.038   1.8827  -1.5264   0.0590
 70H  C03  C  CR66  0   0.098   1.6333  -0.1140   0.0710
 70H  C04  C  CR66  0   0.119   2.7616   0.7606   0.0078
 70H  C05  C  CR16  0  -0.325   2.5847   2.1626  -0.0491
 70H  C06  C  CR16  0  -0.248   1.3349   2.7075  -0.0437
 70H  C07  C  CR16  0  -0.306   0.2169   1.8640   0.0479
 70H  C08  C  CR6   0   0.022   0.3317   0.4915   0.1106
 70H  C09  C  C1    0  -0.310  -0.9262  -0.2636   0.2627
 70H  O13  O  OH1   0  -0.594  -5.5858  -0.5171   0.1297
 70H  O14  O  O     0  -0.438  -4.3526   1.3414   0.0867
 70H  C16  C  CR16  0  -0.245   4.2869  -1.1054   0.0106
 70H  C17  C  CR16  0  -0.315   3.1836  -1.9746   0.0328
 70H  H1   H  H     0   0.255  -1.9556   0.6339  -1.3239
 70H  H2   H  HCH2  0   0.295  -3.5467  -1.3634  -1.1955
 70H  H3   H  HCH2  0   0.296  -3.2189  -1.5161   0.5135
 70H  H4   H  HCR6  0   0.254   4.9085   0.9333  -0.0484
 70H  H5   H  HCH3  0   0.254   0.0408  -2.3841  -0.7047
 70H  H6   H  HCH3  0   0.259   1.2393  -3.5509  -0.1619
 70H  H7   H  HCH3  0   0.248   0.2955  -2.6558   1.0103
 70H  H8   H  HCR6  0   0.255   3.4626   2.7952  -0.0966
 70H  H9   H  HCR6  0   0.258   1.1979   3.7800  -0.0851
 70H  H10  H  HCR6  0   0.256  -0.7704   2.3043   0.1056
 70H  H11  H  H     0   0.263  -0.9835  -0.9838   1.0711
 70H  H12  H  HOH1  0   0.480  -6.3068   0.1039   0.3125
 70H  H13  H  HCR6  0   0.255   5.2906  -1.5098  -0.0053
 70H  H14  H  HCR6  0   0.251   3.3631  -3.0428   0.0186
 70H  C01  C  CH3   0  -0.767   0.8034  -2.5754   0.0488

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
 70H  C16  C15  aromatic  1.363  0.020  1.363
 70H  C16  C17  aromatic  1.405  0.020  1.405
 70H  C15  C04  aromatic  1.414  0.020  1.414
 70H  C17  C02  aromatic  1.376  0.020  1.376
 70H  C02  C01  single    1.505  0.020  1.505
 70H  C02  C03  aromatic  1.434  0.020  1.434
 70H  C04  C05  aromatic  1.414  0.020  1.414
 70H  C04  C03  aromatic  1.429  0.020  1.429
 70H  C05  C06  aromatic  1.363  0.020  1.363
 70H  C03  C08  aromatic  1.436  0.020  1.436
 70H  C06  C07  aromatic  1.404  0.020  1.404
 70H  C08  C07  aromatic  1.379  0.020  1.379
 70H  C08  C09  single    1.475  0.020  1.475
 70H  C09  C10  double    1.331  0.020  1.331
 70H  O14  C12  double    1.205  0.020  1.205
 70H  C10  C11  single    1.492  0.020  1.492
 70H  C12  O13  single    1.328  0.020  1.328
 70H  C12  C11  single    1.507  0.020  1.507
 70H  C10  H1   single    0.930  0.020  1.080
 70H  C11  H2   single    0.970  0.020  1.090
 70H  C11  H3   single    0.970  0.020  1.090
 70H  C15  H4   single    0.930  0.020  1.080
 70H  C01  H5   single    0.970  0.020  1.090
 70H  C01  H6   single    0.970  0.020  1.090
 70H  C01  H7   single    0.970  0.020  1.090
 70H  C05  H8   single    0.930  0.020  1.080
 70H  C06  H9   single    0.930  0.020  1.080
 70H  C07  H10  single    0.930  0.020  1.080
 70H  C09  H11  single    0.930  0.020  1.080
 70H  O13  H12  single    0.850  0.020  0.980
 70H  C16  H13  single    0.930  0.020  1.080
 70H  C17  H14  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
 70H  H1   C10  C09  119.74  3.000
 70H  H1   C10  C11  116.68  3.000
 70H  C09  C10  C11  123.54  3.000
 70H  H3   C11  H2   105.89  3.000
 70H  H3   C11  C12  108.68  3.000
 70H  H2   C11  C12  107.77  3.000
 70H  H3   C11  C10  111.20  3.000
 70H  H2   C11  C10  110.45  3.000
 70H  C12  C11  C10  112.57  3.000
 70H  O14  C12  O13  123.38  3.000
 70H  O13  C12  C11  111.68  3.000
 70H  O14  C12  C11  124.94  3.000
 70H  H4   C15  C16  120.88  3.000
 70H  H4   C15  C04  118.69  3.000
 70H  C16  C15  C04  120.43  3.000
 70H  C17  C02  C03  119.03  3.000
 70H  C03  C02  C01  124.17  3.000
 70H  C17  C02  C01  116.80  3.000
 70H  C08  C03  C04  117.31  3.000
 70H  C08  C03  C02  124.96  3.000
 70H  C04  C03  C02  117.71  3.000
 70H  C05  C04  C03  120.64  3.000
 70H  C03  C04  C15  120.66  3.000
 70H  C05  C04  C15  118.69  3.000
 70H  H8   C05  C06  120.64  3.000
 70H  H8   C05  C04  118.64  3.000
 70H  C06  C05  C04  120.72  3.000
 70H  H9   C06  C07  119.82  3.000
 70H  H9   C06  C05  120.81  3.000
 70H  C07  C06  C05  119.35  3.000
 70H  H10  C07  C08  118.58  3.000
 70H  H10  C07  C06  119.05  3.000
 70H  C08  C07  C06  122.34  3.000
 70H  C09  C08  C07  116.31  3.000
 70H  C09  C08  C03  124.06  3.000
 70H  C07  C08  C03  119.60  3.000
 70H  H11  C09  C08  117.52  3.000
 70H  H11  C09  C10  118.73  3.000
 70H  C08  C09  C10  123.67  3.000
 70H  H12  O13  C12  109.98  3.000
 70H  H13  C16  C17  119.83  3.000
 70H  H13  C16  C15  120.80  3.000
 70H  C17  C16  C15  119.35  3.000
 70H  H14  C17  C16  118.68  3.000
 70H  H14  C17  C02  118.55  3.000
 70H  C16  C17  C02  122.77  3.000
 70H  H7   C01  H6   106.91  3.000
 70H  H7   C01  H5   107.27  3.000
 70H  H6   C01  H5   107.69  3.000
 70H  H7   C01  C02  112.30  3.000
 70H  H6   C01  C02  109.79  3.000
 70H  H5   C01  C02  112.61  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
 70H  CONST_01  C02  C17  C16  C15     0.00   0.0  0
 70H  CONST_02  C06  C05  C04  C15   180.00   0.0  0
 70H  CONST_03  C02  C03  C04  C15     0.00   0.0  0
 70H  CONST_04  C08  C03  C04  C15   180.00   0.0  0
 70H  CONST_05  C05  C04  C03  C02   180.00   0.0  0
 70H  CONST_06  C07  C08  C03  C02   180.00   0.0  0
 70H  CONST_07  C16  C17  C02  C03     0.00   0.0  0
 70H  CONST_08  C16  C15  C04  C03     0.00   0.0  0
 70H  CONST_09  C06  C05  C04  C03     0.00   0.0  0
 70H  CONST_10  C06  C07  C08  C03     0.00   0.0  0
 70H  CONST_11  C17  C16  C15  C04     0.00   0.0  0
 70H  CONST_12  C07  C06  C05  C04     0.00   0.0  0
 70H  CONST_13  C17  C02  C03  C04     0.00   0.0  0
 70H  CONST_14  C07  C08  C03  C04     0.00   0.0  0
 70H  CONST_15  C16  C15  C04  C05   180.00   0.0  0
 70H  CONST_16  C08  C03  C04  C05     0.00   0.0  0
 70H  CONST_17  C08  C07  C06  C05     0.00   0.0  0
 70H  CONST_18  C17  C02  C03  C08   180.00   0.0  0
 70H  CONST_19  C16  C17  C02  C01   180.00   0.0  0
 70H  CONST_20  C04  C03  C02  C01   180.00   0.0  0
 70H  CONST_21  C08  C03  C02  C01     0.00   0.0  0
 70H  CONST_22  C09  C08  C03  C02     0.00   0.0  0
 70H  CONST_23  C09  C08  C03  C04   180.00   0.0  0
 70H  CONST_24  C09  C08  C07  C06   180.00   0.0  0
 70H  CONST_25  H14  C17  C16  C15   180.00   0.0  0
 70H  CONST_26  H8   C05  C04  C15     0.00   0.0  0
 70H  CONST_27  H13  C16  C17  C02   180.00   0.0  0
 70H  CONST_28  H4   C15  C04  C03   180.00   0.0  0
 70H  CONST_29  H10  C07  C08  C03   180.00   0.0  0
 70H  CONST_30  H9   C06  C05  C04   180.00   0.0  0
 70H  CONST_31  H12  O13  C12  C11   180.00   0.0  0
 70H  Var_01    C03  C08  C09  C10  -133.09  30.0  2
 70H  Var_02    H5   C01  C02  C03    48.63  30.0  2
 70H  Var_03    C08  C09  C10  C11  -177.32   0.0  2
 70H  Var_04    O14  C12  C11  C10    -1.38  30.0  2
 70H  Var_05    C09  C10  C11  C12   120.38  30.0  1

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
 70H  plan-1  C15  0.020
 70H  plan-1  C02  0.020
 70H  plan-1  C03  0.020
 70H  plan-1  C04  0.020
 70H  plan-1  C05  0.020
 70H  plan-1  C06  0.020
 70H  plan-1  C07  0.020
 70H  plan-1  C08  0.020
 70H  plan-1  C09  0.020
 70H  plan-1  C16  0.020
 70H  plan-1  C17  0.020
 70H  plan-1  H4   0.020
 70H  plan-1  H8   0.020
 70H  plan-1  H9   0.020
 70H  plan-1  H10  0.020
 70H  plan-1  H13  0.020
 70H  plan-1  H14  0.020
 70H  plan-1  C01  0.020
 70H  plan-2  C11  0.020
 70H  plan-2  C12  0.020
 70H  plan-2  O13  0.020
 70H  plan-2  O14  0.020
 70H  plan-2  H12  0.020
 70H  plan-3  C10  0.020
 70H  plan-3  C11  0.020
 70H  plan-3  C08  0.020
 70H  plan-3  C09  0.020
 70H  plan-3  H1   0.020
 70H  plan-3  H11  0.020

