# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 18:01:21 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: (1R,2S)-1-hydroxybutane-1,2,4-tricarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]([C@H](CCC(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
 48Y  48Y  '(1R,2S)-1-hydroxybutane-1,2,4-tricarboxylic acid'  ligand  21  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_48Y
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
 48Y  OAB  O  OC    -1  -0.633  -2.8719  -0.6754  -1.8621
 48Y  CAK  C  C      0   0.366  -2.8374  -0.5355  -0.6186
 48Y  OAF  O  O      0  -0.608  -3.7333  -0.0514   0.0964
 48Y  CAM  C  CH1    0  -0.070  -1.5303  -1.0016   0.0610
 48Y  OAD  O  OH1    0  -0.713  -1.6265  -1.1125   1.4586
 48Y  CAN  C  CH1    0  -0.380  -0.3764  -0.0651  -0.3497
 48Y  CAL  C  C      0   0.437  -0.6262   1.3466   0.2036
 48Y  OAG  O  OC    -1  -0.599  -0.5985   2.3155  -0.5733
 48Y  OAC  O  O      0  -0.623  -0.8405   1.4185   1.4460
 48Y  CAI  C  CH2    0  -0.389   0.9804  -0.6011   0.1178
 48Y  CAH  C  CH2    0  -0.586   2.1588   0.1673  -0.4600
 48Y  CAJ  C  C      0   0.409   3.5555  -0.3532  -0.0791
 48Y  OAE  O  O      0  -0.611   3.6301  -1.2625   0.7712
 48Y  OAA  O  OC    -1  -0.637   4.5204   0.1949  -0.6556
 48Y  H2   H  HCH1   0   0.189  -1.2958  -2.0013  -0.3317
 48Y  H3   H  HOH1   0   0.427  -1.4418  -0.2013   1.7709
 48Y  H4   H  HCH1   0   0.197  -0.3683  -0.0211  -1.4417
 48Y  H6   H  HCH2   0   0.198   1.0291  -0.5901   1.2080
 48Y  H7   H  HCH2   0   0.196   1.0586  -1.6534  -0.1757
 48Y  H8   H  HCH2   0   0.209   2.0842   0.1846  -1.5534
 48Y  H9   H  HCH2   0   0.222   2.1035   1.2211  -0.1630

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
 48Y  OAE  CAJ  deloc   1.247  0.020  1.247
 48Y  OAA  CAJ  deloc   1.251  0.020  1.251
 48Y  CAJ  CAH  single  1.538  0.020  1.538
 48Y  CAH  CAI  single  1.521  0.020  1.521
 48Y  CAI  CAN  single  1.532  0.020  1.532
 48Y  OAD  CAM  single  1.405  0.020  1.405
 48Y  OAC  CAL  deloc   1.263  0.020  1.263
 48Y  CAM  CAN  single  1.542  0.020  1.542
 48Y  CAM  CAK  single  1.545  0.020  1.545
 48Y  CAN  CAL  single  1.537  0.020  1.537
 48Y  CAL  OAG  deloc   1.242  0.020  1.242
 48Y  CAK  OAF  deloc   1.244  0.020  1.244
 48Y  CAK  OAB  deloc   1.252  0.020  1.252
 48Y  CAM  H2   single  0.970  0.020  1.090
 48Y  OAD  H3   single  0.850  0.020  0.980
 48Y  CAN  H4   single  0.970  0.020  1.090
 48Y  CAI  H6   single  0.970  0.020  1.090
 48Y  CAI  H7   single  0.970  0.020  1.090
 48Y  CAH  H8   single  0.970  0.020  1.090
 48Y  CAH  H9   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
 48Y  CAM  CAK  OAF  118.27  3.000
 48Y  OAF  CAK  OAB  126.48  3.000
 48Y  CAM  CAK  OAB  115.25  3.000
 48Y  H2   CAM  CAN  107.31  3.000
 48Y  H2   CAM  OAD  107.34  3.000
 48Y  CAN  CAM  OAD  111.35  3.000
 48Y  H2   CAM  CAK  107.31  3.000
 48Y  CAN  CAM  CAK  109.43  3.000
 48Y  OAD  CAM  CAK  113.79  3.000
 48Y  H3   OAD  CAM  103.32  3.000
 48Y  H4   CAN  CAI  108.21  3.000
 48Y  H4   CAN  CAL  108.90  3.000
 48Y  CAI  CAN  CAL  110.83  3.000
 48Y  H4   CAN  CAM  107.23  3.000
 48Y  CAL  CAN  CAM  109.90  3.000
 48Y  CAI  CAN  CAM  111.65  3.000
 48Y  OAC  CAL  OAG  125.08  3.000
 48Y  OAG  CAL  CAN  119.19  3.000
 48Y  OAC  CAL  CAN  115.73  3.000
 48Y  H7   CAI  H6   105.92  3.000
 48Y  H7   CAI  CAH  109.16  3.000
 48Y  H6   CAI  CAH  109.87  3.000
 48Y  H7   CAI  CAN  108.52  3.000
 48Y  H6   CAI  CAN  109.93  3.000
 48Y  CAH  CAI  CAN  113.17  3.000
 48Y  H9   CAH  H8   104.57  3.000
 48Y  H9   CAH  CAJ  107.69  3.000
 48Y  H8   CAH  CAJ  108.31  3.000
 48Y  H9   CAH  CAI  110.10  3.000
 48Y  H8   CAH  CAI  109.53  3.000
 48Y  CAJ  CAH  CAI  116.01  3.000
 48Y  OAA  CAJ  OAE  125.99  3.000
 48Y  OAA  CAJ  CAH  115.99  3.000
 48Y  OAE  CAJ  CAH  118.02  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
 48Y  Var_01  CAJ  CAH  CAI  CAN  -177.56  30.0  1
 48Y  Var_02  OAE  CAJ  CAH  CAI    -7.26  30.0  2

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
 48Y  chir_01  CAM  OAD  CAN  CAK  positiv
 48Y  chir_02  CAN  CAI  CAM  CAL  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
 48Y  plan-1  OAB  0.020
 48Y  plan-1  CAK  0.020
 48Y  plan-1  OAF  0.020
 48Y  plan-1  CAM  0.020
 48Y  plan-2  CAN  0.020
 48Y  plan-2  CAL  0.020
 48Y  plan-2  OAG  0.020
 48Y  plan-2  OAC  0.020
 48Y  plan-3  CAH  0.020
 48Y  plan-3  CAJ  0.020
 48Y  plan-3  OAE  0.020
 48Y  plan-3  OAA  0.020

