# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 16:14:07 2022
#   Inital geometry file: a 60 line input string
#   Ligand name: (3S)-3-aminopropane-1,1,3-tricarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC(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
 CGU  CGU  '(3S)-3-aminopropane-1,1,3-tricarboxylic acid'  L-peptide  19  13  .  2013-03-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_CGU
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
 CGU  N     N  NH2    0  -0.839  83.6280  40.4412  35.1561
 CGU  CA    C  CH1    0  -0.182  84.2939  40.8439  36.3921
 CGU  C     C  C      0   0.391  85.8100  41.0478  36.1498
 CGU  O     O  O      0  -0.615  86.4033  41.7809  36.9664
 CGU  OXT   O  OC    -1  -0.605  86.3245  40.4436  35.1844
 CGU  CB    C  CH2    0  -0.418  84.0920  39.8684  37.5707
 CGU  CG    C  CH1    0  -0.450  82.7765  40.0511  38.3243
 CGU  CD1   C  C      0   0.398  82.6197  39.1100  39.5449
 CGU  CD2   C  C      0   0.397  81.5205  39.8528  37.4483
 CGU  OE11  O  O      0  -0.625  81.6461  39.3512  40.2922
 CGU  OE12  O  OC    -1  -0.603  83.4461  38.1864  39.6883
 CGU  OE21  O  O      0  -0.627  81.4399  38.7585  36.8390
 CGU  OE22  O  OC    -1  -0.606  80.6734  40.7668  37.4180
 CGU  H     H  HNH2   0   0.333  82.8705  39.8035  35.3670
 CGU  HN2   H  HNH2   0   0.318  84.3104  39.9077  34.6291
 CGU  HA    H  HCH1   0   0.173  83.8985  41.8188  36.7094
 CGU  HB2   H  HCH2   0   0.188  84.1848  38.8431  37.2020
 CGU  HB3   H  HCH2   0   0.194  84.9048  40.0097  38.2879
 CGU  HG    H  HCH1   0   0.178  82.7566  41.0794  38.7056

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
 CGU  N    CA    single  1.458  0.019  1.458
 CGU  N    H     single  0.860  0.020  0.860
 CGU  N    HN2   single  0.890  0.020  1.040
 CGU  CA   C     single  1.525  0.021  1.525
 CGU  CA   CB    single  1.530  0.020  1.530
 CGU  CA   HA    single  0.970  0.020  0.970
 CGU  C    O     deloc   1.231  0.020  1.231
 CGU  C    OXT   deloc   1.250  0.020  1.250
 CGU  CB   CG    single  1.527  0.020  1.527
 CGU  CB   HB2   single  0.970  0.020  1.090
 CGU  CB   HB3   single  0.970  0.020  1.090
 CGU  CG   CD1   single  1.549  0.020  1.549
 CGU  CG   CD2   single  1.544  0.020  1.544
 CGU  CG   HG    single  0.970  0.020  1.090
 CGU  CD1  OE11  deloc   1.251  0.020  1.251
 CGU  CD1  OE12  deloc   1.248  0.020  1.248
 CGU  CD2  OE21  deloc   1.255  0.020  1.255
 CGU  CD2  OE22  deloc   1.247  0.020  1.247

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
 CGU  HN2   N    H     106.28  3.000
 CGU  HN2   N    CA    106.14  3.000
 CGU  H     N    CA    114.00  3.000
 CGU  HA    CA   CB    109.00  3.000
 CGU  HA    CA   C     109.00  3.000
 CGU  CB    CA   C     110.10  1.900
 CGU  HA    CA   N     110.00  3.000
 CGU  CB    CA   N     110.50  1.700
 CGU  C     CA   N     111.00  2.800
 CGU  OXT   C    O     126.44  3.000
 CGU  OXT   C    CA    117.41  3.000
 CGU  O     C    CA    120.80  1.700
 CGU  HB3   CB   HB2   106.22  3.000
 CGU  HB3   CB   CG    107.53  3.000
 CGU  HB2   CB   CG    110.59  3.000
 CGU  HB3   CB   CA    108.79  3.000
 CGU  HB2   CB   CA    108.91  3.000
 CGU  CG    CB   CA    114.46  3.000
 CGU  HG    CG   CD2   107.62  3.000
 CGU  HG    CG   CD1   107.08  3.000
 CGU  CD2   CG   CD1   106.66  3.000
 CGU  HG    CG   CB    107.42  3.000
 CGU  CD2   CG   CB    113.92  3.000
 CGU  CD1   CG   CB    113.79  3.000
 CGU  OE12  CD1  OE11  126.13  3.000
 CGU  OE12  CD1  CG    118.24  3.000
 CGU  OE11  CD1  CG    115.62  3.000
 CGU  OE22  CD2  OE21  125.72  3.000
 CGU  OE22  CD2  CG    118.19  3.000
 CGU  OE21  CD2  CG    116.08  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
 CGU  Var_01  CD1   CG   CB  CA  -177.24  30.0  3
 CGU  Var_02  OE11  CD1  CG  CB   170.62  30.0  3
 CGU  Var_03  OE21  CD2  CG  CB    55.36  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
 CGU  chir_01  CA  N  C  CB  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
 CGU  plan-1  CA    0.020
 CGU  plan-1  C     0.020
 CGU  plan-1  O     0.020
 CGU  plan-1  OXT   0.020
 CGU  plan-2  CG    0.020
 CGU  plan-2  CD1   0.020
 CGU  plan-2  OE11  0.020
 CGU  plan-2  OE12  0.020
 CGU  plan-3  CG    0.020
 CGU  plan-3  CD2   0.020
 CGU  plan-3  OE21  0.020
 CGU  plan-3  OE22  0.020

