# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 22:38:56 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  19  13  .  2021-08-23  2021-08-23  
;
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  -0.471  -1.4158   0.5108   1.3195
 T8N  CGC   C  C      0   0.618  -1.4969   0.3258   0.1296
 T8N  OG2   O  O2     0  -0.461  -2.6297  -0.0412  -0.4669
 T8N  C16   C  CH3    0  -0.418  -3.7514  -0.2963   0.3686
 T8N  CG    C  CH2    0  -0.642  -0.4148   0.6170  -0.8694
 T8N  CB    C  C      0  -0.051   0.9702   0.4847  -0.3042
 T8N  C2C   C  C      0   0.391   1.8379   1.7466  -0.2689
 T8N  OB2   O  OC    -1  -0.599   1.3357   2.7805  -0.7572
 T8N  OB1   O  O      0  -0.597   2.9726   1.6531   0.2379
 T8N  CA    C  C1     0  -0.406   1.4710  -0.6735   0.1338
 T8N  C1C   C  C      0   0.402   0.7836  -2.0137   0.1610
 T8N  OA1   O  O      0  -0.586  -0.4306  -2.0714  -0.1308
 T8N  OA2   O  OC    -1  -0.619   1.5077  -2.9813   0.4811
 T8N  H16   H  HCH3   0   0.242  -4.5602  -0.5933  -0.2941
 T8N  H16A  H  HCH3   0   0.229  -3.5520  -1.1048   1.0727
 T8N  H16B  H  HCH3   0   0.228  -4.0549   0.5912   0.9250
 T8N  HG    H  HCH2   0   0.258  -0.5509  -0.0157  -1.7460
 T8N  HGA   H  HCH2   0   0.274  -0.5516   1.6503  -1.1998
 T8N  HA    H  H      0   0.212   2.4895  -0.6623   0.5067

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  1.207  0.020  1.207
 T8N  CGC  CG    single  1.501  0.020  1.501
 T8N  CGC  OG2   single  1.332  0.020  1.332
 T8N  C16  OG2   single  1.422  0.020  1.422
 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  1.502  0.020  1.502
 T8N  CG   HG    single  0.970  0.020  1.090
 T8N  CG   HGA   single  0.970  0.020  1.090
 T8N  CB   CA    double  1.336  0.020  1.336
 T8N  CB   C2C   single  1.532  0.020  1.532
 T8N  OB1  C2C   deloc   1.246  0.020  1.246
 T8N  C2C  OB2   deloc   1.249  0.020  1.249
 T8N  C1C  CA    single  1.506  0.020  1.506
 T8N  CA   HA    single  0.930  0.020  1.080
 T8N  OA1  C1C   deloc   1.250  0.020  1.250
 T8N  C1C  OA2   deloc   1.250  0.020  1.250

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   111.62  3.000
 T8N  OG2   CGC  OG1   122.75  3.000
 T8N  CG    CGC  OG1   125.30  3.000
 T8N  C16   OG2  CGC   117.21  3.000
 T8N  H16B  C16  H16A  108.95  3.000
 T8N  H16B  C16  H16   109.04  3.000
 T8N  H16A  C16  H16   109.09  3.000
 T8N  H16B  C16  OG2   111.93  3.000
 T8N  H16A  C16  OG2   111.61  3.000
 T8N  H16   C16  OG2   106.13  3.000
 T8N  HGA   CG   HG    106.86  3.000
 T8N  HGA   CG   CB    108.20  3.000
 T8N  HG    CG   CB    111.52  3.000
 T8N  HGA   CG   CGC   107.11  3.000
 T8N  HG    CG   CGC   109.43  3.000
 T8N  CB    CG   CGC   113.41  3.000
 T8N  CA    CB   C2C   119.63  3.000
 T8N  C2C   CB   CG    117.29  3.000
 T8N  CA    CB   CG    123.07  3.000
 T8N  OB1   C2C  OB2   125.96  3.000
 T8N  OB2   C2C  CB    116.44  3.000
 T8N  OB1   C2C  CB    117.60  3.000
 T8N  HA    CA   C1C   115.56  3.000
 T8N  HA    CA   CB    117.12  3.000
 T8N  C1C   CA   CB    127.32  3.000
 T8N  OA2   C1C  OA1   125.91  3.000
 T8N  OA2   C1C  CA    115.40  3.000
 T8N  OA1   C1C  CA    118.69  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  Var_01  C1C  CA   CB   CG     -0.52   0.0  2
 T8N  Var_02  CB   CG   CGC  OG1    29.93  30.0  3
 T8N  Var_03  CA   CB   CG   CGC    64.35  30.0  3
 T8N  Var_04  CG   CGC  OG2  C16  -177.64  30.0  1
 T8N  Var_05  OB1  C2C  CB   CG    177.77  30.0  2
 T8N  Var_06  OA1  C1C  CA   CB     -7.47  30.0  2
 T8N  Var_07  H16  C16  OG2  CGC  -179.10  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-2  CA   0.020
 T8N  plan-2  C1C  0.020
 T8N  plan-2  OA1  0.020
 T8N  plan-2  OA2  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

