# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 12:51:13 2022
#   Inital geometry file: a 95 line input string
#   Ligand name: (3S,5S,7S)-octane-1,3,5,7-tetracarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](C[C@@H](C[C@H](CCC(O)=O)C(O)=O)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
 TA8  TA8  '(3S,5S,7S)-octane-1,3,5,7-tetracarboxylic acid'  ligand  34  20  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TA8
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
 TA8  O42   O  OC    -1  -0.638   6.3826   0.4040   0.1277
 TA8  O41   O  O      0  -0.612   5.1224   1.8908  -0.9447
 TA8  C4    C  C      0   0.408   5.2839   0.8670  -0.2504
 TA8  C41   C  CH2    0  -0.588   4.0340   0.0946   0.2065
 TA8  C32   C  CH2    0  -0.393   2.7104   0.5616  -0.3786
 TA8  C3    C  C      0   0.413   1.5827  -1.6791  -0.1670
 TA8  O31   O  O      0  -0.628   1.4049  -2.0032  -1.3627
 TA8  O32   O  OC    -1  -0.626   1.8662  -2.4641   0.7622
 TA8  C22   C  CH2    0  -0.370   0.2108   0.4465  -0.4082
 TA8  C2    C  C      0   0.416  -1.2297  -0.0449   1.6180
 TA8  O21   O  O      0  -0.633  -1.1395   1.1052   2.1055
 TA8  O22   O  OC    -1  -0.622  -1.4286  -1.0925   2.2686
 TA8  C10   C  CH3    0  -0.667  -3.8594  -1.4144  -0.3630
 TA8  C11   C  CH1    0  -0.376  -3.6698   0.0931  -0.1896
 TA8  C12   C  CH2    0  -0.374  -2.2739   0.5479  -0.6052
 TA8  C1    C  C      0   0.421  -4.8010   0.8559  -0.9187
 TA8  O12   O  OC    -1  -0.631  -5.9682   0.5823  -0.5616
 TA8  O11   O  O      0  -0.607  -4.4877   1.6811  -1.8011
 TA8  C21   C  CH1    0  -0.339  -1.1027  -0.1542   0.0912
 TA8  C31   C  CH1    0  -0.326   1.4813  -0.1794   0.1616
 TA8  H411  H  HCH2   0   0.216   4.1913  -0.9672  -0.0074
 TA8  H412  H  HCH2   0   0.211   3.9875   0.1537   1.3014
 TA8  H321  H  HCH2   0   0.194   2.5871   1.6310  -0.1816
 TA8  H322  H  HCH2   0   0.190   2.7283   0.4596  -1.4683
 TA8  H31   H  HCH1   0   0.180   1.4721  -0.0635   1.2521
 TA8  H221  H  HCH2   0   0.185   0.2421   0.3642  -1.4997
 TA8  H222  H  HCH2   0   0.184   0.2131   1.5193  -0.1861
 TA8  H21   H  HCH1   0   0.191  -1.1172  -1.2135  -0.1840
 TA8  H103  H  HCH3   0   0.215  -4.8747  -1.7124  -0.1039
 TA8  H11   H  HCH1   0   0.206  -3.7973   0.3113   0.8792
 TA8  H121  H  HCH2   0   0.186  -2.1622   0.4118  -1.6864
 TA8  H122  H  HCH2   0   0.190  -2.1804   1.6233  -0.4298
 TA8  H101  H  HCH3   0   0.199  -3.6746  -1.7189  -1.3973
 TA8  H102  H  HCH3   0   0.222  -3.1755  -1.9729   0.2757

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
 TA8  O42  C4    deloc   1.251  0.020  1.251
 TA8  O41  C4    deloc   1.247  0.020  1.247
 TA8  C4   C41   single  1.539  0.020  1.539
 TA8  C41  C32   single  1.521  0.020  1.521
 TA8  C32  C31   single  1.533  0.020  1.533
 TA8  C3   O31   deloc   1.252  0.020  1.252
 TA8  C3   O32   deloc   1.249  0.020  1.249
 TA8  C3   C31   single  1.539  0.020  1.539
 TA8  C22  C21   single  1.528  0.020  1.528
 TA8  C22  C31   single  1.527  0.020  1.527
 TA8  C2   O21   deloc   1.252  0.020  1.252
 TA8  C2   O22   deloc   1.249  0.020  1.249
 TA8  C2   C21   single  1.536  0.020  1.536
 TA8  C10  C11   single  1.529  0.020  1.529
 TA8  C11  C12   single  1.526  0.020  1.526
 TA8  C11  C1    single  1.547  0.020  1.547
 TA8  C12  C21   single  1.533  0.020  1.533
 TA8  C1   O12   deloc   1.251  0.020  1.251
 TA8  C1   O11   deloc   1.248  0.020  1.248
 TA8  C41  H411  single  0.970  0.020  1.090
 TA8  C41  H412  single  0.970  0.020  1.090
 TA8  C32  H321  single  0.970  0.020  1.090
 TA8  C32  H322  single  0.970  0.020  1.090
 TA8  C31  H31   single  0.970  0.020  1.090
 TA8  C22  H221  single  0.970  0.020  1.090
 TA8  C22  H222  single  0.970  0.020  1.090
 TA8  C21  H21   single  0.970  0.020  1.090
 TA8  C10  H101  single  0.970  0.020  1.090
 TA8  C10  H102  single  0.970  0.020  1.090
 TA8  C10  H103  single  0.970  0.020  1.090
 TA8  C11  H11   single  0.970  0.020  1.090
 TA8  C12  H121  single  0.970  0.020  1.090
 TA8  C12  H122  single  0.970  0.020  1.090

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
 TA8  C41   C4   O41   118.17  3.000
 TA8  C41   C4   O42   115.97  3.000
 TA8  O41   C4   O42   125.85  3.000
 TA8  H412  C41  H411  104.67  3.000
 TA8  H412  C41  C32   109.29  3.000
 TA8  H411  C41  C32   110.36  3.000
 TA8  H412  C41  C4    107.68  3.000
 TA8  H411  C41  C4    108.19  3.000
 TA8  C32   C41  C4    116.02  3.000
 TA8  H322  C32  H321  105.79  3.000
 TA8  H322  C32  C31   108.59  3.000
 TA8  H321  C32  C31   108.57  3.000
 TA8  H322  C32  C41   109.89  3.000
 TA8  H321  C32  C41   109.20  3.000
 TA8  C31   C32  C41   114.44  3.000
 TA8  C31   C3   O32   117.95  3.000
 TA8  C31   C3   O31   116.55  3.000
 TA8  O32   C3   O31   125.46  3.000
 TA8  H222  C22  H221  105.99  3.000
 TA8  H222  C22  C31   108.92  3.000
 TA8  H221  C22  C31   108.51  3.000
 TA8  H222  C22  C21   108.69  3.000
 TA8  H221  C22  C21   108.70  3.000
 TA8  C31   C22  C21   115.61  3.000
 TA8  C21   C2   O22   118.11  3.000
 TA8  C21   C2   O21   116.51  3.000
 TA8  O22   C2   O21   125.37  3.000
 TA8  H103  C10  H102  107.77  3.000
 TA8  H103  C10  H101  107.82  3.000
 TA8  H102  C10  H101  107.79  3.000
 TA8  H103  C10  C11   110.99  3.000
 TA8  H102  C10  C11   111.16  3.000
 TA8  H101  C10  C11   111.14  3.000
 TA8  H11   C11  C1    106.01  3.000
 TA8  H11   C11  C12   108.18  3.000
 TA8  C1    C11  C12   113.19  3.000
 TA8  H11   C11  C10   106.96  3.000
 TA8  C1    C11  C10   110.00  3.000
 TA8  C12   C11  C10   112.10  3.000
 TA8  H122  C12  H121  105.76  3.000
 TA8  H122  C12  C21   108.19  3.000
 TA8  H121  C12  C21   108.28  3.000
 TA8  H122  C12  C11   109.13  3.000
 TA8  H121  C12  C11   108.97  3.000
 TA8  C21   C12  C11   116.03  3.000
 TA8  O11   C1   O12   125.50  3.000
 TA8  O11   C1   C11   118.40  3.000
 TA8  O12   C1   C11   116.10  3.000
 TA8  H21   C21  C12   108.59  3.000
 TA8  H21   C21  C2    108.52  3.000
 TA8  C12   C21  C2    110.84  3.000
 TA8  H21   C21  C22   108.04  3.000
 TA8  C12   C21  C22   109.16  3.000
 TA8  C2    C21  C22   111.59  3.000
 TA8  H31   C31  C22   108.71  3.000
 TA8  H31   C31  C3    108.42  3.000
 TA8  C22   C31  C3    112.01  3.000
 TA8  H31   C31  C32   107.81  3.000
 TA8  C22   C31  C32   109.72  3.000
 TA8  C3    C31  C32   110.06  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
 TA8  Var_01  C32  C41  C4   O42  -173.36  30.0  3
 TA8  Var_02  C31  C32  C41  C4   -176.67  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
 TA8  chir_01  C11  C10  C12  C1   negativ
 TA8  chir_02  C21  C12  C2   C22  positiv
 TA8  chir_03  C31  C32  C3   C22  positiv

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
 TA8  plan-1  O42  0.020
 TA8  plan-1  O41  0.020
 TA8  plan-1  C4   0.020
 TA8  plan-1  C41  0.020
 TA8  plan-2  C3   0.020
 TA8  plan-2  O31  0.020
 TA8  plan-2  O32  0.020
 TA8  plan-2  C31  0.020
 TA8  plan-3  C2   0.020
 TA8  plan-3  O21  0.020
 TA8  plan-3  O22  0.020
 TA8  plan-3  C21  0.020
 TA8  plan-4  C11  0.020
 TA8  plan-4  C1   0.020
 TA8  plan-4  O12  0.020
 TA8  plan-4  O11  0.020

