# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 28 12:45:14 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: (2E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)C\C(=C/C(O)=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
 T8N  T8N  '(2E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid'  ligand  21  13  .  2021-08-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T8N
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
 T8N  OG1   O  O     0  -0.441  -1.3907   0.4751   1.2548
 T8N  CGC   C  C     0   0.616  -1.5570   0.3323   0.0715
 T8N  OG2   O  O2    0  -0.451  -2.7393   0.1634  -0.4977
 T8N  C16   C  CH3   0  -0.422  -3.8851   0.1526   0.3564
 T8N  CG    C  CH2   0  -0.680  -0.4550   0.3407  -0.9594
 T8N  CB    C  C     0   0.026   0.8954   0.3832  -0.3124
 T8N  C2C   C  C     0   0.539   1.5271   1.7145  -0.0424
 T8N  OB2   O  OH1   0  -0.584   0.6743   2.7093  -0.2152
 T8N  OB1   O  O     0  -0.426   2.6706   1.8642   0.3081
 T8N  CA    C  C1    0  -0.341   1.5948  -0.6865   0.0720
 T8N  C1C   C  C     0   0.535   1.1003  -2.0784  -0.0141
 T8N  OA1   O  O     0  -0.428  -0.0560  -2.4026  -0.1361
 T8N  OA2   O  OH1   0  -0.590   2.1012  -2.9409   0.0859
 T8N  H16   H  HCH3  0   0.253  -4.7433   0.0301  -0.2975
 T8N  H16A  H  HCH3  0   0.241  -3.8456  -0.6773   1.0611
 T8N  H16B  H  HCH3  0   0.241  -3.9795   1.0883   0.9063
 T8N  HG    H  HCH2  0   0.312  -0.5563  -0.5372  -1.5959
 T8N  HGA   H  HCH2  0   0.318  -0.6012   1.2014  -1.6151
 T8N  HOB2  H  HOH1  0   0.493   1.1043   3.5576  -0.0280
 T8N  HA    H  H     0   0.301   2.5798  -0.5529   0.5022
 T8N  HOA2  H  HOH1  0   0.489   1.7668  -3.8497   0.0417

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
 T8N  OG1  CGC   double  1.203  0.020  1.203
 T8N  CGC  CG    single  1.509  0.020  1.509
 T8N  CGC  OG2   single  1.323  0.020  1.323
 T8N  C16  OG2   single  1.429  0.020  1.429
 T8N  C16  H16   single  0.970  0.020  1.090
 T8N  C16  H16A  single  0.970  0.020  1.090
 T8N  C16  H16B  single  0.970  0.020  1.090
 T8N  CG   CB    single  1.498  0.020  1.498
 T8N  CG   HG    single  0.970  0.020  1.090
 T8N  CG   HGA   single  0.970  0.020  1.090
 T8N  CB   CA    double  1.335  0.020  1.335
 T8N  CB   C2C   single  1.498  0.020  1.498
 T8N  OB1  C2C   double  1.205  0.020  1.205
 T8N  C2C  OB2   single  1.322  0.020  1.322
 T8N  OB2  HOB2  single  0.850  0.020  0.980
 T8N  C1C  CA    single  1.480  0.020  1.480
 T8N  CA   HA    single  0.930  0.020  1.080
 T8N  OA1  C1C   double  1.207  0.020  1.207
 T8N  C1C  OA2   single  1.325  0.020  1.325
 T8N  OA2  HOA2  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
 T8N  CG    CGC  OG2   111.06  3.000
 T8N  OG2   CGC  OG1   124.17  3.000
 T8N  CG    CGC  OG1   124.76  3.000
 T8N  C16   OG2  CGC   117.41  3.000
 T8N  H16B  C16  H16A  109.32  3.000
 T8N  H16B  C16  H16   109.41  3.000
 T8N  H16A  C16  H16   109.40  3.000
 T8N  H16B  C16  OG2   111.39  3.000
 T8N  H16A  C16  OG2   111.30  3.000
 T8N  H16   C16  OG2   105.94  3.000
 T8N  HGA   CG   HG    105.79  3.000
 T8N  HGA   CG   CB    110.96  3.000
 T8N  HG    CG   CB    111.05  3.000
 T8N  HGA   CG   CGC   108.47  3.000
 T8N  HG    CG   CGC   109.08  3.000
 T8N  CB    CG   CGC   111.31  3.000
 T8N  CA    CB   C2C   116.07  3.000
 T8N  C2C   CB   CG    118.89  3.000
 T8N  CA    CB   CG    125.03  3.000
 T8N  OB1   C2C  OB2   123.83  3.000
 T8N  OB2   C2C  CB    111.92  3.000
 T8N  OB1   C2C  CB    124.25  3.000
 T8N  HOB2  OB2  C2C   110.32  3.000
 T8N  HA    CA   C1C   116.30  3.000
 T8N  HA    CA   CB    119.47  3.000
 T8N  C1C   CA   CB    124.20  3.000
 T8N  OA2   C1C  OA1   123.81  3.000
 T8N  OA2   C1C  CA    110.83  3.000
 T8N  OA1   C1C  CA    125.36  3.000
 T8N  HOA2  OA2  C1C   110.26  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
 T8N  CONST_01  HOB2  OB2  C2C  CB    180.00   0.0  0
 T8N  CONST_02  HOA2  OA2  C1C  CA    180.00   0.0  0
 T8N  Var_01    C1C   CA   CB   CG     -3.74   0.0  2
 T8N  Var_02    CB    CG   CGC  OG1     6.90  30.0  3
 T8N  Var_03    CA    CB   CG   CGC    87.96  30.0  3
 T8N  Var_04    CG    CGC  OG2  C16  -179.16  30.0  2
 T8N  Var_05    OB1   C2C  CB   CG   -169.86  30.0  2
 T8N  Var_06    OA1   C1C  CA   CB    -18.11  30.0  2
 T8N  Var_07    H16   C16  OG2  CGC   178.57  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
 T8N  plan-1  CB    0.020
 T8N  plan-1  C2C   0.020
 T8N  plan-1  OB2   0.020
 T8N  plan-1  OB1   0.020
 T8N  plan-1  HOB2  0.020
 T8N  plan-2  CA    0.020
 T8N  plan-2  C1C   0.020
 T8N  plan-2  OA1   0.020
 T8N  plan-2  OA2   0.020
 T8N  plan-2  HOA2  0.020
 T8N  plan-3  OG1   0.020
 T8N  plan-3  CGC   0.020
 T8N  plan-3  OG2   0.020
 T8N  plan-3  CG    0.020
 T8N  plan-4  CG    0.020
 T8N  plan-4  CB    0.020
 T8N  plan-4  C2C   0.020
 T8N  plan-4  CA    0.020
 T8N  plan-4  C1C   0.020
 T8N  plan-4  HA    0.020

