# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 15:27:04 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: (1R,2R)-3-[(S)-amino(carboxy)methyl]cyclopropane-1,2-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H]([C@@H]1[C@H]([C@@H]1C(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
 2CG  2CG  '(1R,2R)-3-[(S)-amino(carboxy)methyl]cyclopropane-1,2-dicarboxylic acid'  ligand  20  14  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_2CG
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
 2CG  N    N  NH2    0  -0.803   0.0119   0.7656   2.5933
 2CG  CA   C  CH1    0  -0.201   0.4453  -0.5520   2.1346
 2CG  C    C  C      0   0.402   1.9829  -0.5994   2.0580
 2CG  O    O  O      0  -0.626   2.5390   0.3965   1.5436
 2CG  OXT  O  OC    -1  -0.607   2.5505  -1.6282   2.4713
 2CG  CB   C  CH1    0  -0.225  -0.1119  -0.8941   0.7677
 2CG  CG1  C  CH1    0  -0.404  -1.5124  -1.4047   0.6146
 2CG  CD1  C  C      0   0.418  -2.4000  -0.8749  -0.4853
 2CG  O11  O  O      0  -0.619  -1.8610  -0.5752  -1.5725
 2CG  O12  O  OC    -1  -0.630  -3.6184  -0.7723  -0.2192
 2CG  CG2  C  CH1    0  -0.389  -0.3373  -2.2937   0.2810
 2CG  CD2  C  C      0   0.433  -0.0124  -3.5155   1.1188
 2CG  O21  O  OC    -1  -0.632   0.7600  -4.3412   0.5851
 2CG  O22  O  O      0  -0.616  -0.5393  -3.6303   2.2452
 2CG  HN1  H  HNH2   0   0.328  -0.9805   0.8661   2.4110
 2CG  HN2  H  HNH2   0   0.321   0.4735   1.4597   2.0168
 2CG  HA   H  HCH1   0   0.203   0.1008  -1.3006   2.8484
 2CG  HB   H  HCH1   0   0.220   0.2028  -0.2008  -0.0091
 2CG  HG1  H  HCH1   0   0.213  -2.0062  -1.6626   1.5463
 2CG  HG2  H  HCH1   0   0.214  -0.1499  -2.4221  -0.7802

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
 2CG  O11  CD1  deloc   1.250  0.020  1.250
 2CG  O22  CD2  deloc   1.249  0.020  1.249
 2CG  CD1  CG1  single  1.509  0.020  1.509
 2CG  CD1  O12  deloc   1.251  0.020  1.251
 2CG  CG1  CG2  single  1.511  0.020  1.511
 2CG  CG1  CB   single  1.499  0.020  1.499
 2CG  CD2  CG2  single  1.517  0.020  1.517
 2CG  CD2  O21  deloc   1.250  0.020  1.250
 2CG  CG2  CB   single  1.499  0.020  1.499
 2CG  CB   CA   single  1.515  0.020  1.515
 2CG  N    CA   single  1.461  0.020  1.461
 2CG  CA   C    single  1.540  0.020  1.540
 2CG  C    O    deloc   1.251  0.020  1.251
 2CG  C    OXT  deloc   1.246  0.020  1.246
 2CG  N    HN1  single  0.890  0.020  1.040
 2CG  N    HN2  single  0.890  0.020  1.040
 2CG  CA   HA   single  0.970  0.020  1.090
 2CG  CB   HB   single  0.970  0.020  1.090
 2CG  CG1  HG1  single  0.970  0.020  1.090
 2CG  CG2  HG2  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
 2CG  HN2  N    HN1  106.00  3.000
 2CG  HN2  N    CA   107.69  3.000
 2CG  HN1  N    CA   108.86  3.000
 2CG  HA   CA   CB   108.63  3.000
 2CG  HA   CA   C    109.08  3.000
 2CG  CB   CA   C    108.38  3.000
 2CG  HA   CA   N    108.66  3.000
 2CG  C    CA   N    109.85  3.000
 2CG  CB   CA   N    112.19  3.000
 2CG  OXT  C    O    126.25  3.000
 2CG  OXT  C    CA   117.63  3.000
 2CG  O    C    CA   116.08  3.000
 2CG  HB   CB   CG2  114.00  3.000
 2CG  HB   CB   CG1  114.50  3.000
 2CG  CG2  CB   CG1   60.53  3.000
 2CG  HB   CB   CA   113.20  3.000
 2CG  CG2  CB   CA   123.99  3.000
 2CG  CG1  CB   CA   120.85  3.000
 2CG  HG1  CG1  CG2  113.80  3.000
 2CG  HG1  CG1  CD1  116.19  3.000
 2CG  CG2  CG1  CD1  120.20  3.000
 2CG  HG1  CG1  CB   114.73  3.000
 2CG  CG2  CG1  CB    59.74  3.000
 2CG  CD1  CG1  CB   120.29  3.000
 2CG  O12  CD1  O11  125.82  3.000
 2CG  O12  CD1  CG1  116.51  3.000
 2CG  O11  CD1  CG1  117.67  3.000
 2CG  HG2  CG2  CD2  114.07  3.000
 2CG  HG2  CG2  CG1  114.82  3.000
 2CG  CD2  CG2  CG1  121.25  3.000
 2CG  HG2  CG2  CB   113.70  3.000
 2CG  CD2  CG2  CB   122.73  3.000
 2CG  CG1  CG2  CB    59.72  3.000
 2CG  O22  CD2  O21  125.80  3.000
 2CG  O21  CD2  CG2  115.38  3.000
 2CG  O22  CD2  CG2  118.80  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
 2CG  Var_01  CG2  CG1  CB   CA  -114.23  30.0  1
 2CG  Var_02  CD2  CG2  CG1  CB   112.22  30.0  1
 2CG  Var_03  O11  CD1  CG1  CB    34.51  30.0  2
 2CG  Var_04  O22  CD2  CG2  CB    56.75  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
 2CG  chir_01  CA   CB   N    C    positiv
 2CG  chir_02  CB   CG1  CG2  CA   both
 2CG  chir_03  CG1  CB   CG2  CD1  both
 2CG  chir_04  CG2  CG1  CD2  CB   both

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
 2CG  plan-1  CA   0.020
 2CG  plan-1  C    0.020
 2CG  plan-1  O    0.020
 2CG  plan-1  OXT  0.020
 2CG  plan-2  CG1  0.020
 2CG  plan-2  CD1  0.020
 2CG  plan-2  O11  0.020
 2CG  plan-2  O12  0.020
 2CG  plan-3  CG2  0.020
 2CG  plan-3  CD2  0.020
 2CG  plan-3  O21  0.020
 2CG  plan-3  O22  0.020

