# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 19:21:14 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  23  14  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.770   0.0486   0.7564   2.6511
 2CG  CA    C  CH1   0  -0.266   0.4057  -0.5645   2.1860
 2CG  C     C  C     0   0.573   1.9037  -0.8150   2.2463
 2CG  O     O  O     0  -0.439   2.4669  -1.6158   1.5413
 2CG  OXT   O  OH1   0  -0.578   2.5168  -0.1069   3.1784
 2CG  CB    C  CH1   0  -0.201  -0.1072  -0.8711   0.7942
 2CG  CG1   C  CH1   0  -0.415  -1.4924  -1.4141   0.6333
 2CG  CD1   C  C     0   0.586  -2.3376  -0.8826  -0.4618
 2CG  O11   O  O     0  -0.447  -1.9161  -0.5172  -1.5323
 2CG  O12   O  OH1   0  -0.590  -3.6183  -0.8485  -0.1245
 2CG  CG2   C  CH1   0  -0.367  -0.2930  -2.2460   0.2375
 2CG  CD2   C  C     0   0.582   0.0346  -3.4427   1.0503
 2CG  O21   O  OH1   0  -0.592   0.7388  -4.3188   0.3494
 2CG  O22   O  O     0  -0.449  -0.2923  -3.6176   2.1994
 2CG  HN1   H  HNH2  0   0.360  -0.9570   0.8107   2.7486
 2CG  HN2   H  HNH2  0   0.351   0.3060   1.4564   1.9653
 2CG  HA    H  HCH1  0   0.301  -0.0249  -1.2808   2.8939
 2CG  HOXT  H  HOH1  0   0.480   3.4565  -0.3444   3.1979
 2CG  HB    H  HCH1  0   0.299   0.1986  -0.1453   0.0463
 2CG  HG1   H  HCH1  0   0.307  -2.0063  -1.7131   1.5399
 2CG  HO12  H  HOH1  0   0.485  -4.1449  -0.4941  -0.8572
 2CG  HG2   H  HCH1  0   0.306  -0.1011  -2.3451  -0.8238
 2CG  HO21  H  HOH1  0   0.484   0.9502  -5.0888   0.8987

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   double  1.207  0.020  1.207
 2CG  O22  CD2   double  1.208  0.020  1.208
 2CG  CD1  CG1   single  1.482  0.020  1.482
 2CG  CD1  O12   single  1.325  0.020  1.325
 2CG  CG1  CG2   single  1.512  0.020  1.512
 2CG  CG1  CB    single  1.497  0.020  1.497
 2CG  CD2  CG2   single  1.483  0.020  1.483
 2CG  CD2  O21   single  1.325  0.020  1.325
 2CG  CG2  CB    single  1.495  0.020  1.495
 2CG  CB   CA    single  1.515  0.020  1.515
 2CG  N    CA    single  1.445  0.020  1.445
 2CG  CA   C     single  1.520  0.020  1.520
 2CG  C    O     double  1.206  0.020  1.206
 2CG  C    OXT   single  1.321  0.020  1.321
 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  OXT  HOXT  single  0.850  0.020  0.980
 2CG  CB   HB    single  0.970  0.020  1.090
 2CG  CG1  HG1   single  0.970  0.020  1.090
 2CG  O12  HO12  single  0.850  0.020  0.980
 2CG  CG2  HG2   single  0.970  0.020  1.090
 2CG  O21  HO21  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
 2CG  HN2   N    HN1  106.30  3.000
 2CG  HN2   N    CA   110.54  3.000
 2CG  HN1   N    CA   109.01  3.000
 2CG  HA    CA   CB   109.17  3.000
 2CG  HA    CA   C    104.72  3.000
 2CG  CB    CA   C    109.68  3.000
 2CG  HA    CA   N    107.01  3.000
 2CG  C     CA   N    112.42  3.000
 2CG  CB    CA   N    113.39  3.000
 2CG  OXT   C    O    123.46  3.000
 2CG  OXT   C    CA   113.38  3.000
 2CG  O     C    CA   123.11  3.000
 2CG  HOXT  OXT  C    109.43  3.000
 2CG  HB    CB   CG2  113.15  3.000
 2CG  HB    CB   CG1  115.41  3.000
 2CG  CG2   CB   CG1   60.74  3.000
 2CG  HB    CB   CA   113.71  3.000
 2CG  CG2   CB   CA   124.78  3.000
 2CG  CG1   CB   CA   119.06  3.000
 2CG  HG1   CG1  CG2  116.30  3.000
 2CG  HG1   CG1  CD1  116.52  3.000
 2CG  CG2   CG1  CD1  117.14  3.000
 2CG  HG1   CG1  CB   116.68  3.000
 2CG  CG2   CG1  CB    59.58  3.000
 2CG  CD1   CG1  CB   118.51  3.000
 2CG  O12   CD1  O11  123.75  3.000
 2CG  O12   CD1  CG1  111.86  3.000
 2CG  O11   CD1  CG1  124.39  3.000
 2CG  HO12  O12  CD1  110.01  3.000
 2CG  HG2   CG2  CD2  115.09  3.000
 2CG  HG2   CG2  CG1  116.57  3.000
 2CG  CD2   CG2  CG1  118.39  3.000
 2CG  HG2   CG2  CB   115.28  3.000
 2CG  CD2   CG2  CB   120.70  3.000
 2CG  CG1   CG2  CB    59.68  3.000
 2CG  O22   CD2  O21  123.48  3.000
 2CG  O21   CD2  CG2  111.17  3.000
 2CG  O22   CD2  CG2  125.35  3.000
 2CG  HO21  O21  CD2  109.97  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  CONST_01  HO12  O12  CD1  CG1   180.00   0.0  0
 2CG  CONST_02  HO21  O21  CD2  CG2   180.00   0.0  0
 2CG  CONST_03  HOXT  OXT  C    CA    180.00   0.0  0
 2CG  Var_01    CG2   CG1  CB   CA   -115.90  30.0  1
 2CG  Var_02    CD2   CG2  CG1  CB    110.87  30.0  1
 2CG  Var_03    O11   CD1  CG1  CB     33.14  30.0  1
 2CG  Var_04    O22   CD2  CG2  CB     46.48  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-1  HOXT  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-2  HO12  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
 2CG  plan-3  HO21  0.020

