# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Nov 18 23:05:22 2022
#   Inital geometry file: a 41 line input string
#   Ligand name: butanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCC(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
 SIN  SIN  "SUCCINIC ACID"  ligand  14  8  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SIN
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
 SIN  C1   C  C     0   0.541  -29.0383  -83.4538  58.4960
 SIN  O1   O  O     0  -0.435  -30.1604  -83.4347  58.9344
 SIN  O2   O  OH1   0  -0.589  -28.7684  -83.4794  57.1951
 SIN  C2   C  CH2   0  -0.564  -27.7954  -83.4125  59.3479
 SIN  C3   C  CH2   0  -0.581  -26.6919  -84.3567  58.8795
 SIN  C4   C  C     0   0.551  -25.4263  -84.3391  59.6994
 SIN  O3   O  O     0  -0.442  -24.3710  -84.7577  59.2948
 SIN  O4   O  OH1   0  -0.586  -25.5916  -83.8435  60.9192
 SIN  HO2  H  HOH1  0   0.480  -29.5932  -83.4830  56.6852
 SIN  H21  H  HCH2  0   0.288  -27.4343  -82.3790  59.3382
 SIN  H22  H  HCH2  0   0.277  -28.0974  -83.6315  60.3703
 SIN  H31  H  HCH2  0   0.293  -27.0532  -85.3905  58.8873
 SIN  H32  H  HCH2  0   0.286  -26.4025  -84.1498  57.8495
 SIN  HO4  H  HOH1  0   0.481  -24.7537  -83.8750  61.4065

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
 SIN  C1  O1   double  1.205  0.020  1.205
 SIN  C1  O2   single  1.329  0.020  1.329
 SIN  C1  C2   single  1.507  0.020  1.507
 SIN  O2  HO2  single  0.850  0.020  0.980
 SIN  C2  C3   single  1.526  0.020  1.526
 SIN  C2  H21  single  0.970  0.020  1.090
 SIN  C2  H22  single  0.970  0.020  1.090
 SIN  C3  C4   single  1.508  0.020  1.508
 SIN  C3  H31  single  0.970  0.020  1.090
 SIN  C3  H32  single  0.970  0.020  1.090
 SIN  C4  O3   double  1.205  0.020  1.205
 SIN  C4  O4   single  1.327  0.020  1.327
 SIN  O4  HO4  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
 SIN  C2   C1  O2   112.73  3.000
 SIN  C2   C1  O1   124.19  3.000
 SIN  O2   C1  O1   123.07  3.000
 SIN  HO2  O2  C1   110.00  3.000
 SIN  H22  C2  H21  106.85  3.000
 SIN  H22  C2  C3   111.38  3.000
 SIN  H21  C2  C3   110.05  3.000
 SIN  H22  C2  C1   107.25  3.000
 SIN  H21  C2  C1   107.03  3.000
 SIN  C3   C2  C1   113.94  3.000
 SIN  H32  C3  H31  105.88  3.000
 SIN  H32  C3  C4   106.78  3.000
 SIN  H31  C3  C4   106.50  3.000
 SIN  H32  C3  C2   111.39  3.000
 SIN  H31  C3  C2   110.08  3.000
 SIN  C4   C3  C2   115.64  3.000
 SIN  O4   C4  O3   123.19  3.000
 SIN  O4   C4  C3   113.55  3.000
 SIN  O3   C4  C3   123.24  3.000
 SIN  HO4  O4  C4   110.01  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
 SIN  CONST_01  HO2  O2  C1  O1     0.00   0.0  0
 SIN  CONST_02  HO2  O2  C1  C2   180.00   0.0  0
 SIN  CONST_03  HO4  O4  C4  C3   180.00   0.0  0
 SIN  CONST_04  HO4  O4  C4  O3     0.00   0.0  0
 SIN  Var_01    C4   C3  C2  C1   179.58  30.0  3
 SIN  Var_02    C3   C2  C1  O1   138.58  30.0  3
 SIN  Var_03    C3   C2  C1  O2   -43.05  30.0  3
 SIN  Var_04    O3   C4  C3  C2  -161.24  30.0  3
 SIN  Var_05    O4   C4  C3  C2    20.07  30.0  3
 SIN  Var_06    H31  C3  C2  C1   -59.69  30.0  3
 SIN  Var_07    H32  C3  C2  C1    57.45  30.0  3
 SIN  Var_08    H21  C2  C1  O1   -99.53  30.0  3
 SIN  Var_09    H22  C2  C1  O1    14.83  30.0  3
 SIN  Var_10    H21  C2  C1  O2    78.84  30.0  3
 SIN  Var_11    H22  C2  C1  O2  -166.80  30.0  3
 SIN  Var_12    H21  C2  C3  C4    59.38  30.0  1
 SIN  Var_13    H22  C2  C3  C4   -58.93  30.0  1
 SIN  Var_14    H31  C3  C4  O3    76.12  30.0  2
 SIN  Var_15    H32  C3  C4  O3   -36.68  30.0  2
 SIN  Var_16    H31  C3  C4  O4  -102.58  30.0  2
 SIN  Var_17    H32  C3  C4  O4   144.63  30.0  2

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
 SIN  plan-1  C1   0.020
 SIN  plan-1  O1   0.020
 SIN  plan-1  O2   0.020
 SIN  plan-1  C2   0.020
 SIN  plan-1  HO2  0.020
 SIN  plan-2  C3   0.020
 SIN  plan-2  C4   0.020
 SIN  plan-2  O3   0.020
 SIN  plan-2  O4   0.020
 SIN  plan-2  HO4  0.020

