# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 25 05:06:49 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: (2R)-2-tert-butylbutanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)[C@@H](CC(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
 R35  R35  '(2R)-2-tert-butylbutanedioic acid'  ligand  26  12  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_R35
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
 R35  C1   C  C     0   0.555   0.2052  -1.3449  -0.0754
 R35  O1   O  O     0  -0.448  -0.1382  -1.7247  -1.1695
 R35  C2   C  CH1   0  -0.319   0.2845   0.1111   0.3296
 R35  C3   C  CT    0  -0.099   1.6650   0.7390  -0.0419
 R35  C4   C  CH3   0  -0.646   1.9326   0.7209  -1.5480
 R35  C5   C  CH3   0  -0.653   1.6929   2.1886   0.4547
 R35  C6   C  CH3   0  -0.637   2.7898  -0.0208   0.6687
 R35  C7   C  CH2   0  -0.597  -0.8963   0.8588  -0.2779
 R35  C8   C  C     0   0.565  -2.2213   0.2764   0.1296
 R35  O2   O  O     0  -0.440  -2.3631  -0.6544   0.8841
 R35  O3   O  OH1   0  -0.594  -3.2372   0.9159  -0.4357
 R35  H1   H  HCH1  0   0.271   0.2070   0.1653   1.4193
 R35  H2   H  HCH3  0   0.229   1.1727   1.2613  -2.1144
 R35  H3   H  HCH3  0   0.231   2.8899   1.2027  -1.7549
 R35  H4   H  HCH3  0   0.231   1.9890  -0.2927  -1.9449
 R35  H5   H  HCH3  0   0.231   1.4254   2.2555   1.5117
 R35  H6   H  HCH3  0   0.237   2.6975   2.5986   0.3394
 R35  H7   H  HCH3  0   0.233   1.0181   2.8371  -0.1051
 R35  H8   H  HCH3  0   0.229   2.9143  -1.0372   0.2932
 R35  H9   H  HCH3  0   0.230   3.7377   0.4966   0.5117
 R35  H10  H  HCH3  0   0.228   2.6194  -0.0785   1.7458
 R35  H11  H  HCH2  0   0.303  -0.8872   1.9037   0.0399
 R35  H12  H  HCH2  0   0.289  -0.8462   0.8792  -1.3684
 R35  O4   O  OH1   0  -0.587   0.5728  -2.1771   0.8900
 R35  H13  H  HOH1  0   0.481  -4.0771   0.5257  -0.1502
 R35  H14  H  HOH1  0   0.476   0.5385  -3.0901   0.5662

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
 R35  C1  O1   double  1.208  0.020  1.208
 R35  C1  C2   single  1.513  0.020  1.513
 R35  C2  C3   single  1.561  0.020  1.561
 R35  C2  C7   single  1.524  0.020  1.524
 R35  C2  H1   single  0.970  0.020  1.090
 R35  C3  C4   single  1.530  0.020  1.530
 R35  C3  C5   single  1.533  0.020  1.533
 R35  C3  C6   single  1.532  0.020  1.532
 R35  C4  H2   single  0.970  0.020  1.090
 R35  C4  H3   single  0.970  0.020  1.090
 R35  C4  H4   single  0.970  0.020  1.090
 R35  C5  H5   single  0.970  0.020  1.090
 R35  C5  H6   single  0.970  0.020  1.090
 R35  C5  H7   single  0.970  0.020  1.090
 R35  C6  H8   single  0.970  0.020  1.090
 R35  C6  H9   single  0.970  0.020  1.090
 R35  C6  H10  single  0.970  0.020  1.090
 R35  C7  C8   single  1.504  0.020  1.504
 R35  C7  H11  single  0.970  0.020  1.090
 R35  C7  H12  single  0.970  0.020  1.090
 R35  C8  O2   double  1.207  0.020  1.207
 R35  C8  O3   single  1.327  0.020  1.327
 R35  C1  O4   single  1.327  0.020  1.327
 R35  O3  H13  single  0.850  0.020  0.980
 R35  O4  H14  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
 R35  O4   C1  C2   113.22  3.000
 R35  O4   C1  O1   122.74  3.000
 R35  C2   C1  O1   124.03  3.000
 R35  H1   C2  C7   108.54  3.000
 R35  H1   C2  C3   106.24  3.000
 R35  C7   C2  C3   113.14  3.000
 R35  H1   C2  C1   108.09  3.000
 R35  C7   C2  C1   108.95  3.000
 R35  C3   C2  C1   111.69  3.000
 R35  C6   C3  C5   107.79  3.000
 R35  C6   C3  C4   108.81  3.000
 R35  C5   C3  C4   109.08  3.000
 R35  C6   C3  C2   109.84  3.000
 R35  C5   C3  C2   108.62  3.000
 R35  C4   C3  C2   112.59  3.000
 R35  H4   C4  H3   107.22  3.000
 R35  H4   C4  H2   107.92  3.000
 R35  H3   C4  H2   107.09  3.000
 R35  H4   C4  C3   112.24  3.000
 R35  H3   C4  C3   109.56  3.000
 R35  H2   C4  C3   112.55  3.000
 R35  H7   C5  H6   106.98  3.000
 R35  H7   C5  H5   107.98  3.000
 R35  H6   C5  H5   107.74  3.000
 R35  H7   C5  C3   112.64  3.000
 R35  H6   C5  C3   109.75  3.000
 R35  H5   C5  C3   111.53  3.000
 R35  H10  C6  H9   107.60  3.000
 R35  H10  C6  H8   107.95  3.000
 R35  H9   C6  H8   107.05  3.000
 R35  H10  C6  C3   111.66  3.000
 R35  H9   C6  C3   109.62  3.000
 R35  H8   C6  C3   112.73  3.000
 R35  H12  C7  H11  105.80  3.000
 R35  H12  C7  C8   108.56  3.000
 R35  H11  C7  C8   107.40  3.000
 R35  H12  C7  C2   111.82  3.000
 R35  H11  C7  C2   110.30  3.000
 R35  C8   C7  C2   112.63  3.000
 R35  O3   C8  O2   123.25  3.000
 R35  O3   C8  C7   111.87  3.000
 R35  O2   C8  C7   124.88  3.000
 R35  H13  O3  C8   110.12  3.000
 R35  H14  O4  C1   109.75  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
 R35  CONST_01  H14  O4  C1  O1    0.00   0.0  0
 R35  CONST_02  H13  O3  C8  C7  180.00   0.0  0
 R35  Var_01    O2   C8  C7  C2    2.09  30.0  3
 R35  Var_02    H2   C4  C3  C2   58.90  30.0  3
 R35  Var_03    H5   C5  C3  C2   52.29  30.0  3
 R35  Var_04    H8   C6  C3  C2   68.14  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 R35  chir_01  C2  C1  C3  C7  negativ

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
 R35  plan-1  C1   0.020
 R35  plan-1  O1   0.020
 R35  plan-1  C2   0.020
 R35  plan-1  O4   0.020
 R35  plan-1  H14  0.020
 R35  plan-2  C7   0.020
 R35  plan-2  C8   0.020
 R35  plan-2  O2   0.020
 R35  plan-2  O3   0.020
 R35  plan-2  H13  0.020

