# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 23:08:09 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: (2E,4E,6Z,8E)-3,7-dimethyl-8-(5-methyl-3,4-dihydronaphthalen-1(2H)-ylidene)octa-2,4,6-trienoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(/C=C/C=C(C)\C=C\1CCCc2c(C)cccc\12)=C\C(O)=O
#
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
 2W0  2W0  '(2E,4E,6Z,8E)-3,7-dimethyl-8-(5-methyl-3,4-dihydronaphthalen-1(2H)-ylidene)octa-2,4,6-trienoic acid'  ligand  46  23  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2W0
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
 2W0  C5'  C  CH3    0  -0.740   5.2319  -2.4920  -1.1994
 2W0  C4   C  CR6    0   0.078   4.4815  -1.7366  -0.1405
 2W0  C3   C  CR16   0  -0.319   4.6532  -2.0709   1.1965
 2W0  C2   C  CR16   0  -0.243   3.9859  -1.3719   2.1942
 2W0  C1   C  CR16   0  -0.340   3.1399  -0.3351   1.8545
 2W0  C6   C  CR6    0   0.115   2.9276   0.0123   0.5154
 2W0  C5   C  CR6    0   0.013   3.6100  -0.6914  -0.4887
 2W0  C18  C  CH2    0  -0.507   3.4528  -0.3308  -1.9444
 2W0  C1'  C  CH2    0  -0.444   2.2944   0.6125  -2.2257
 2W0  C2'  C  CH2    0  -0.520   2.2497   1.7325  -1.1940
 2W0  C7   C  C      0   0.100   2.0235   1.1284   0.1610
 2W0  C8   C  C1     0  -0.392   1.0220   1.5173   0.9609
 2W0  C9   C  C      0   0.051   0.1248   2.6644   0.6974
 2W0  C19  C  CH3    0  -0.715   0.7340   4.0307   0.8060
 2W0  C10  C  C1     0  -0.270  -1.1830   2.4957   0.4344
 2W0  C11  C  C1     0  -0.244  -1.8472   1.2168   0.3202
 2W0  C12  C  C1     0  -0.290  -3.1567   1.0943   0.0354
 2W0  C13  C  C      0   0.171  -3.8923  -0.1596  -0.0893
 2W0  C20  C  CH3    0  -0.773  -3.1304  -1.4312   0.1404
 2W0  C14  C  C1     0  -0.487  -5.2008  -0.0808  -0.4085
 2W0  C15  C  C      0   0.393  -6.2285  -1.1667  -0.6166
 2W0  O2   O  O      0  -0.593  -5.9252  -2.3621  -0.4187
 2W0  O1   O  OC    -1  -0.618  -7.3485  -0.7491  -0.9846
 2W0  H1   H  HCH3   0   0.246   4.5562  -3.0258  -1.8709
 2W0  H2   H  HCH3   0   0.244   5.8318  -1.8259  -1.8221
 2W0  H3   H  HCH3   0   0.251   5.9024  -3.2252  -0.7536
 2W0  H4   H  HCR6   0   0.244   5.3239  -2.8804   1.4601
 2W0  H5   H  HCR6   0   0.250   4.1407  -1.6276   3.2345
 2W0  H6   H  HCR6   0   0.245   2.6573   0.2302   2.6412
 2W0  H7   H  HCH2   0   0.245   4.3868   0.1295  -2.2884
 2W0  H8   H  HCH2   0   0.250   3.3418  -1.2388  -2.5424
 2W0  H9   H  HCH2   0   0.243   2.3901   1.0242  -3.2318
 2W0  H10  H  HCH2   0   0.230   1.3482   0.0643  -2.1985
 2W0  H11  H  HCH2   0   0.240   3.1961   2.2852  -1.2116
 2W0  H12  H  HCH2   0   0.248   1.4589   2.4424  -1.4381
 2W0  H13  H  H      0   0.253   0.8304   0.9725   1.8816
 2W0  H14  H  HCH3   0   0.243   1.5646   4.1534   0.1071
 2W0  H15  H  HCH3   0   0.238   0.0045   4.8164   0.6094
 2W0  H16  H  HCH3   0   0.243   1.1464   4.1908   1.8052
 2W0  H17  H  H      0   0.232  -1.7992   3.3790   0.2871
 2W0  H18  H  H      0   0.251  -1.2411   0.3286   0.4660
 2W0  H19  H  H      0   0.232  -3.7333   2.0034  -0.1189
 2W0  H20  H  HCH3   0   0.230  -2.6527  -1.4227   1.1224
 2W0  H21  H  HCH3   0   0.272  -3.7804  -2.2951   0.0736
 2W0  H22  H  HCH3   0   0.231  -2.3292  -1.5365  -0.5951
 2W0  H23  H  H      0   0.212  -5.5965   0.9216  -0.5552

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
 2W0  C19  C9   single    1.500  0.020  1.500
 2W0  C10  C9   double    1.345  0.020  1.345
 2W0  C10  C11  single    1.446  0.020  1.446
 2W0  C9   C8   single    1.480  0.020  1.480
 2W0  C12  C11  double    1.346  0.020  1.346
 2W0  C12  C13  single    1.459  0.020  1.459
 2W0  C14  C13  double    1.349  0.020  1.349
 2W0  C14  C15  single    1.510  0.020  1.510
 2W0  C13  C20  single    1.500  0.020  1.500
 2W0  C2'  C1'  single    1.523  0.020  1.523
 2W0  C2'  C7   single    1.501  0.020  1.501
 2W0  O2   C15  deloc     1.249  0.020  1.249
 2W0  C15  O1   deloc     1.251  0.020  1.251
 2W0  C8   C7   double    1.339  0.020  1.339
 2W0  C1'  C18  single    1.520  0.020  1.520
 2W0  C7   C6   single    1.479  0.020  1.479
 2W0  C18  C5   single    1.508  0.020  1.508
 2W0  C6   C5   aromatic  1.403  0.020  1.403
 2W0  C6   C1   aromatic  1.400  0.020  1.400
 2W0  C5   C4   aromatic  1.405  0.020  1.405
 2W0  C1   C2   aromatic  1.381  0.020  1.381
 2W0  C4   C5'  single    1.502  0.020  1.502
 2W0  C4   C3   aromatic  1.389  0.020  1.389
 2W0  C2   C3   aromatic  1.389  0.020  1.389
 2W0  C5'  H1   single    0.970  0.020  1.090
 2W0  C5'  H2   single    0.970  0.020  1.090
 2W0  C5'  H3   single    0.970  0.020  1.090
 2W0  C3   H4   single    0.930  0.020  1.080
 2W0  C2   H5   single    0.930  0.020  1.080
 2W0  C1   H6   single    0.930  0.020  1.080
 2W0  C18  H7   single    0.970  0.020  1.090
 2W0  C18  H8   single    0.970  0.020  1.090
 2W0  C1'  H9   single    0.970  0.020  1.090
 2W0  C1'  H10  single    0.970  0.020  1.090
 2W0  C2'  H11  single    0.970  0.020  1.090
 2W0  C2'  H12  single    0.970  0.020  1.090
 2W0  C8   H13  single    0.930  0.020  1.080
 2W0  C19  H14  single    0.970  0.020  1.090
 2W0  C19  H15  single    0.970  0.020  1.090
 2W0  C19  H16  single    0.970  0.020  1.090
 2W0  C10  H17  single    0.930  0.020  1.080
 2W0  C11  H18  single    0.930  0.020  1.080
 2W0  C12  H19  single    0.930  0.020  1.080
 2W0  C20  H20  single    0.970  0.020  1.090
 2W0  C20  H21  single    0.970  0.020  1.090
 2W0  C20  H22  single    0.970  0.020  1.090
 2W0  C14  H23  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
 2W0  H3   C5'  H2   107.82  3.000
 2W0  H3   C5'  H1   107.67  3.000
 2W0  H2   C5'  H1   106.71  3.000
 2W0  H3   C5'  C4   110.96  3.000
 2W0  H2   C5'  C4   111.71  3.000
 2W0  H1   C5'  C4   111.74  3.000
 2W0  C5   C4   C3   119.64  3.000
 2W0  C3   C4   C5'  119.73  3.000
 2W0  C5   C4   C5'  120.63  3.000
 2W0  H4   C3   C2   119.90  3.000
 2W0  H4   C3   C4   119.37  3.000
 2W0  C2   C3   C4   120.73  3.000
 2W0  H5   C2   C1   120.10  3.000
 2W0  H5   C2   C3   120.18  3.000
 2W0  C1   C2   C3   119.71  3.000
 2W0  H6   C1   C6   119.88  3.000
 2W0  H6   C1   C2   119.12  3.000
 2W0  C6   C1   C2   120.98  3.000
 2W0  C7   C6   C5   120.27  3.000
 2W0  C5   C6   C1   119.11  3.000
 2W0  C7   C6   C1   120.60  3.000
 2W0  C18  C5   C6   121.34  3.000
 2W0  C6   C5   C4   119.83  3.000
 2W0  C18  C5   C4   118.81  3.000
 2W0  H8   C18  H7   105.28  3.000
 2W0  H8   C18  C1'  109.69  3.000
 2W0  H7   C18  C1'  109.31  3.000
 2W0  H8   C18  C5   109.88  3.000
 2W0  H7   C18  C5   108.32  3.000
 2W0  C1'  C18  C5   113.98  3.000
 2W0  H10  C1'  H9   106.73  3.000
 2W0  H10  C1'  C2'  109.04  3.000
 2W0  H9   C1'  C2'  110.46  3.000
 2W0  H10  C1'  C18  110.09  3.000
 2W0  H9   C1'  C18  109.74  3.000
 2W0  C2'  C1'  C18  110.69  3.000
 2W0  H12  C2'  H11  107.12  3.000
 2W0  H12  C2'  C7   110.79  3.000
 2W0  H11  C2'  C7   110.34  3.000
 2W0  H12  C2'  C1'  110.39  3.000
 2W0  H11  C2'  C1'  109.55  3.000
 2W0  C7   C2'  C1'  108.66  3.000
 2W0  C8   C7   C2'  122.34  3.000
 2W0  C8   C7   C6   122.21  3.000
 2W0  C2'  C7   C6   115.33  3.000
 2W0  H13  C8   C9   115.63  3.000
 2W0  H13  C8   C7   119.48  3.000
 2W0  C9   C8   C7   124.89  3.000
 2W0  C10  C9   C19  121.56  3.000
 2W0  C10  C9   C8   121.82  3.000
 2W0  C19  C9   C8   116.55  3.000
 2W0  H16  C19  H15  108.17  3.000
 2W0  H16  C19  H14  106.35  3.000
 2W0  H15  C19  H14  108.20  3.000
 2W0  H16  C19  C9   110.67  3.000
 2W0  H15  C19  C9   111.83  3.000
 2W0  H14  C19  C9   111.40  3.000
 2W0  H17  C10  C11  116.60  3.000
 2W0  H17  C10  C9   118.42  3.000
 2W0  C11  C10  C9   124.98  3.000
 2W0  H18  C11  C12  119.84  3.000
 2W0  H18  C11  C10  117.18  3.000
 2W0  C12  C11  C10  122.98  3.000
 2W0  H19  C12  C13  116.04  3.000
 2W0  H19  C12  C11  118.02  3.000
 2W0  C13  C12  C11  125.93  3.000
 2W0  C14  C13  C20  125.34  3.000
 2W0  C20  C13  C12  117.35  3.000
 2W0  C14  C13  C12  117.32  3.000
 2W0  H22  C20  H21  108.76  3.000
 2W0  H22  C20  H20  106.57  3.000
 2W0  H21  C20  H20  108.91  3.000
 2W0  H22  C20  C13  110.55  3.000
 2W0  H21  C20  C13  111.22  3.000
 2W0  H20  C20  C13  110.69  3.000
 2W0  H23  C14  C15  113.37  3.000
 2W0  H23  C14  C13  116.02  3.000
 2W0  C15  C14  C13  130.60  3.000
 2W0  O1   C15  O2   125.71  3.000
 2W0  O1   C15  C14  114.21  3.000
 2W0  O2   C15  C14  120.09  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
 2W0  CONST_01  C1   C6   C5   C4      0.00   0.0  0
 2W0  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 2W0  CONST_03  C6   C5   C4   C3      0.00   0.0  0
 2W0  CONST_04  C6   C1   C2   C3      0.00   0.0  0
 2W0  CONST_05  C5   C6   C1   C2      0.00   0.0  0
 2W0  CONST_06  C5   C4   C3   C2      0.00   0.0  0
 2W0  CONST_07  C18  C5   C4   C5'     0.00   0.0  0
 2W0  CONST_08  C6   C5   C4   C5'   180.00   0.0  0
 2W0  CONST_09  C2   C3   C4   C5'   180.00   0.0  0
 2W0  CONST_10  H5   C2   C3   C4    180.00   0.0  0
 2W0  CONST_11  H6   C1   C2   C3    180.00   0.0  0
 2W0  CONST_12  H4   C3   C2   C1    180.00   0.0  0
 2W0  Var_01    C1'  C18  C5   C4    168.49  30.0  1
 2W0  Var_02    C2'  C7   C6   C1    158.36  30.0  1
 2W0  Var_03    C1'  C2'  C7   C6     50.28  30.0  1
 2W0  Var_04    C2'  C1'  C18  C5     43.65  30.0  1
 2W0  Var_05    C7   C2'  C1'  C18   -62.08  30.0  1
 2W0  Var_06    C9   C8   C7   C6    176.90  30.0  3
 2W0  Var_07    H1   C5'  C4   C3    117.08  30.0  2
 2W0  Var_08    C19  C9   C8   C7    -69.94  30.0  2
 2W0  Var_09    C11  C10  C9   C8     -2.80   0.0  2
 2W0  Var_10    C13  C12  C11  C10  -179.72   0.0  2
 2W0  Var_11    C15  C14  C13  C12   179.72   0.0  2
 2W0  Var_12    C12  C11  C10  C9   -178.97  30.0  2
 2W0  Var_13    C14  C13  C12  C11  -178.66  30.0  2
 2W0  Var_14    O2   C15  C14  C13     4.13  30.0  2
 2W0  Var_15    H14  C19  C9   C8     59.48  30.0  3
 2W0  Var_16    H20  C20  C13  C12    55.86  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
 2W0  plan-1  C14  0.020
 2W0  plan-1  C15  0.020
 2W0  plan-1  O2   0.020
 2W0  plan-1  O1   0.020
 2W0  plan-2  C5'  0.020
 2W0  plan-2  C4   0.020
 2W0  plan-2  C3   0.020
 2W0  plan-2  C2   0.020
 2W0  plan-2  C1   0.020
 2W0  plan-2  C6   0.020
 2W0  plan-2  C5   0.020
 2W0  plan-2  C18  0.020
 2W0  plan-2  C7   0.020
 2W0  plan-2  H4   0.020
 2W0  plan-2  H5   0.020
 2W0  plan-2  H6   0.020
 2W0  plan-3  C8   0.020
 2W0  plan-3  C9   0.020
 2W0  plan-3  C19  0.020
 2W0  plan-3  C10  0.020
 2W0  plan-3  C11  0.020
 2W0  plan-3  H17  0.020
 2W0  plan-4  C10  0.020
 2W0  plan-4  C11  0.020
 2W0  plan-4  C12  0.020
 2W0  plan-4  C13  0.020
 2W0  plan-4  H18  0.020
 2W0  plan-4  H19  0.020
 2W0  plan-5  C12  0.020
 2W0  plan-5  C13  0.020
 2W0  plan-5  C20  0.020
 2W0  plan-5  C14  0.020
 2W0  plan-5  C15  0.020
 2W0  plan-5  H23  0.020

