# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 14:04:15 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: (1Z,3E)-5-carboxy-3-methyl-5-oxo-1-phenylpenta-1,3-dien-1-olate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(\C=C([O-])\c1ccccc1)=C/C(=O)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
 HVS  HVS  (1Z,3E)-5-carboxy-3-methyl-5-oxo-1-phenylpenta-1,3-dien-1-olate  ligand  28  17  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HVS
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
 HVS  C10   C  C      0   0.320  -1.1879  -0.3063  -0.0385
 HVS  C12   C  CR6    0   0.011  -2.6929  -0.2447  -0.0781
 HVS  C13   C  CR16   0  -0.303  -3.3966   0.8409  -0.6008
 HVS  C01   C  CH3    0  -0.715   1.3108   2.5890   0.2421
 HVS  C02   C  C      0   0.203   0.8818   1.1517   0.0983
 HVS  C03   C  C1     0  -0.511   1.8473   0.1330   0.0157
 HVS  C04   C  C      0   0.189   3.2409   0.3137   0.0564
 HVS  C06   C  C      0   0.460   4.0346  -1.0023  -0.0520
 HVS  C09   C  C1     0  -0.510  -0.4951   0.9374   0.0580
 HVS  C14   C  CR16   0  -0.243  -4.7843   0.8370  -0.6404
 HVS  C15   C  CR16   0  -0.262  -5.4941  -0.2494  -0.1472
 HVS  C16   C  CR16   0  -0.243  -4.8047  -1.3378   0.3734
 HVS  C17   C  CR16   0  -0.292  -3.4183  -1.3389   0.3960
 HVS  O05   O  O      0  -0.500   3.9044   1.3520   0.1670
 HVS  O07   O  O      0  -0.436   3.5551  -2.1067  -0.1478
 HVS  O08   O  OH1    0  -0.589   5.3409  -0.7849  -0.0265
 HVS  O11   O  OC    -1  -0.491  -0.6662  -1.4284  -0.0646
 HVS  H131  H  HCR6   0   0.251  -2.8650   1.6926  -1.0045
 HVS  H012  H  HCH3   0   0.228   0.4471   3.2484   0.3119
 HVS  H011  H  HCH3   0   0.239   1.9255   2.7344   1.1300
 HVS  H013  H  HCH3   0   0.238   1.9170   2.9113  -0.6049
 HVS  H031  H  H      0   0.244   1.4929  -0.8786  -0.0860
 HVS  H091  H  H      0   0.219  -1.1142   1.8212   0.1390
 HVS  H141  H  HCR6   0   0.256  -5.3102   1.6843  -1.0613
 HVS  H151  H  HCR6   0   0.257  -6.5763  -0.2503  -0.1715
 HVS  H161  H  HCR6   0   0.255  -5.3486  -2.1898   0.7606
 HVS  H171  H  HCR6   0   0.250  -2.8921  -2.1956   0.7960
 HVS  H2    H  HOH1   0   0.475   5.8086  -1.6301  -0.0983

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
 HVS  O07  C06   double    1.208  0.020  1.208
 HVS  C06  O08   single    1.325  0.020  1.325
 HVS  C06  C04   single    1.541  0.020  1.541
 HVS  C04  O05   double    1.237  0.020  1.237
 HVS  C04  C03   single    1.406  0.020  1.406
 HVS  C03  C02   double    1.406  0.020  1.406
 HVS  C02  C01   single    1.507  0.020  1.507
 HVS  C02  C09   single    1.394  0.020  1.394
 HVS  C09  C10   double    1.427  0.020  1.427
 HVS  O11  C10   single    1.238  0.020  1.238
 HVS  C10  C12   single    1.507  0.020  1.507
 HVS  C13  C12   aromatic  1.395  0.020  1.395
 HVS  C13  C14   aromatic  1.388  0.020  1.388
 HVS  C12  C17   aromatic  1.396  0.020  1.396
 HVS  C14  C15   aromatic  1.388  0.020  1.388
 HVS  C17  C16   aromatic  1.387  0.020  1.387
 HVS  C15  C16   aromatic  1.390  0.020  1.390
 HVS  C13  H131  single    0.930  0.020  1.080
 HVS  C01  H012  single    0.970  0.020  1.090
 HVS  C01  H011  single    0.970  0.020  1.090
 HVS  C01  H013  single    0.970  0.020  1.090
 HVS  C03  H031  single    0.930  0.020  1.080
 HVS  C09  H091  single    0.930  0.020  1.080
 HVS  C14  H141  single    0.930  0.020  1.080
 HVS  C15  H151  single    0.930  0.020  1.080
 HVS  C16  H161  single    0.930  0.020  1.080
 HVS  C17  H171  single    0.930  0.020  1.080
 HVS  O08  H2    single    0.850  0.020  0.980

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
 HVS  O11   C10  C09   125.94  3.000
 HVS  O11   C10  C12   117.23  3.000
 HVS  C09   C10  C12   116.81  3.000
 HVS  C17   C12  C13   118.36  3.000
 HVS  C17   C12  C10   118.56  3.000
 HVS  C13   C12  C10   123.05  3.000
 HVS  H131  C13  C14   118.86  3.000
 HVS  H131  C13  C12   120.28  3.000
 HVS  C14   C13  C12   120.84  3.000
 HVS  H013  C01  H011  106.26  3.000
 HVS  H013  C01  H012  108.16  3.000
 HVS  H011  C01  H012  108.33  3.000
 HVS  H013  C01  C02   111.48  3.000
 HVS  H011  C01  C02   111.45  3.000
 HVS  H012  C01  C02   110.97  3.000
 HVS  C09   C02  C03   124.41  3.000
 HVS  C09   C02  C01   115.51  3.000
 HVS  C03   C02  C01   120.08  3.000
 HVS  H031  C03  C04   116.73  3.000
 HVS  H031  C03  C02   117.41  3.000
 HVS  C04   C03  C02   125.86  3.000
 HVS  O05   C04  C06   116.54  3.000
 HVS  O05   C04  C03   129.95  3.000
 HVS  C06   C04  C03   113.51  3.000
 HVS  O08   C06  O07   122.90  3.000
 HVS  O08   C06  C04   111.50  3.000
 HVS  O07   C06  C04   125.60  3.000
 HVS  H091  C09  C02   115.94  3.000
 HVS  H091  C09  C10   116.05  3.000
 HVS  C02   C09  C10   127.99  3.000
 HVS  H141  C14  C15   120.15  3.000
 HVS  H141  C14  C13   119.64  3.000
 HVS  C15   C14  C13   120.20  3.000
 HVS  H151  C15  C16   120.25  3.000
 HVS  H151  C15  C14   120.25  3.000
 HVS  C16   C15  C14   119.50  3.000
 HVS  H161  C16  C17   119.73  3.000
 HVS  H161  C16  C15   120.08  3.000
 HVS  C17   C16  C15   120.19  3.000
 HVS  H171  C17  C16   119.53  3.000
 HVS  H171  C17  C12   119.57  3.000
 HVS  C16   C17  C12   120.90  3.000
 HVS  H2    O08  C06   109.36  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
 HVS  CONST_01  C15   C14  C13  C12     0.00   0.0  0
 HVS  CONST_02  C15   C16  C17  C12     0.00   0.0  0
 HVS  CONST_03  C16   C17  C12  C13     0.00   0.0  0
 HVS  CONST_04  C16   C15  C14  C13     0.00   0.0  0
 HVS  CONST_05  C17   C12  C13  C14     0.00   0.0  0
 HVS  CONST_06  C17   C16  C15  C14     0.00   0.0  0
 HVS  CONST_07  C14   C13  C12  C10   180.00   0.0  0
 HVS  CONST_08  C16   C17  C12  C10   180.00   0.0  0
 HVS  CONST_09  H141  C14  C13  C12   180.00   0.0  0
 HVS  CONST_10  H161  C16  C17  C12   180.00   0.0  0
 HVS  CONST_11  H171  C17  C12  C13   180.00   0.0  0
 HVS  CONST_12  H151  C15  C14  C13   180.00   0.0  0
 HVS  CONST_13  H131  C13  C14  C15   180.00   0.0  0
 HVS  CONST_14  H2    O08  C06  C04   180.00   0.0  0
 HVS  Var_01    C09   C10  C12  C13    29.06  30.0  2
 HVS  Var_02    C02   C09  C10  C12  -179.35   0.0  2
 HVS  Var_03    C04   C03  C02  C01     0.11   0.0  2
 HVS  Var_04    C03   C02  C09  C10     1.60  30.0  2
 HVS  Var_05    C06   C04  C03  C02   179.76  30.0  1
 HVS  Var_06    O07   C06  C04  C03    -0.86  30.0  1
 HVS  Var_07    H012  C01  C02  C03  -178.88  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
 HVS  plan-1  C10   0.020
 HVS  plan-1  C12   0.020
 HVS  plan-1  C13   0.020
 HVS  plan-1  C14   0.020
 HVS  plan-1  C15   0.020
 HVS  plan-1  C16   0.020
 HVS  plan-1  C17   0.020
 HVS  plan-1  H131  0.020
 HVS  plan-1  H141  0.020
 HVS  plan-1  H151  0.020
 HVS  plan-1  H161  0.020
 HVS  plan-1  H171  0.020
 HVS  plan-2  C10   0.020
 HVS  plan-2  C12   0.020
 HVS  plan-2  C02   0.020
 HVS  plan-2  C09   0.020
 HVS  plan-2  O11   0.020
 HVS  plan-2  H091  0.020
 HVS  plan-3  C03   0.020
 HVS  plan-3  C04   0.020
 HVS  plan-3  C06   0.020
 HVS  plan-3  O05   0.020
 HVS  plan-4  C04   0.020
 HVS  plan-4  C06   0.020
 HVS  plan-4  O07   0.020
 HVS  plan-4  O08   0.020
 HVS  plan-4  H2    0.020
 HVS  plan-5  C01   0.020
 HVS  plan-5  C02   0.020
 HVS  plan-5  C03   0.020
 HVS  plan-5  C04   0.020
 HVS  plan-5  C09   0.020
 HVS  plan-5  H031  0.020

