# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 26 00:01:53 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: (2R)-2-amino-7-{[(1R)-1-carboxyethyl]amino}-7-oxoheptanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](NC(=O)CCCC[C@@H](N)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
 REZ  REZ  '(2R)-2-amino-7-{[(1R)-1-carboxyethyl]amino}-7-oxoheptanoic acid'  ligand  35  17  .  2022-07-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_REZ
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
 REZ  CA1   C  CH2   0  -0.557   0.2044  -6.5474   7.4345
 REZ  CB1   C  CH2   0  -0.418  -0.9019  -5.4959   7.5185
 REZ  CG1   C  CH2   0  -0.443  -1.8728  -5.5830   6.3475
 REZ  CD1   C  CH2   0  -0.422  -2.9588  -4.5180   6.4374
 REZ  CE1   C  CH1   0  -0.224  -3.9634  -4.5283   5.2766
 REZ  NZ1   N  NH2   0  -0.782  -3.3157  -4.2082   4.0261
 REZ  CZ1   C  C     0   0.516  -4.7255  -5.8471   5.2472
 REZ  OH1   O  OH1   0  -0.593  -5.4736  -6.0161   6.3322
 REZ  OH2   O  O     0  -0.441  -4.6643  -6.6575   4.3563
 REZ  C1    C  C     0   0.544   1.1189  -6.4642   8.6326
 REZ  O1    O  O     0  -0.502   0.7737  -6.8348   9.7469
 REZ  N     N  NH1   0  -0.626   2.3228  -5.9052   8.4136
 REZ  CA    C  CH1   0  -0.186   3.2866  -5.7547   9.4684
 REZ  CB    C  CH3   0  -0.688   4.4497  -4.8852   8.9964
 REZ  C     C  C     0   0.545   3.8030  -7.1128   9.9188
 REZ  O     O  O     0  -0.435   3.7707  -8.1144   9.2538
 REZ  OXT   O  OH1   0  -0.592   4.3360  -7.0438  11.1311
 REZ  HA11  H  HCH2  0   0.260  -0.2390  -7.5457   7.4143
 REZ  HA12  H  HCH2  0   0.249   0.7625  -6.4244   6.5035
 REZ  HB11  H  HCH2  0   0.232  -0.4546  -4.4975   7.5463
 REZ  HB12  H  HCH2  0   0.232  -1.4523  -5.6170   8.4552
 REZ  HG11  H  HCH2  0   0.226  -2.3177  -6.5840   6.3290
 REZ  HG12  H  HCH2  0   0.224  -1.3123  -5.4780   5.4135
 REZ  HD11  H  HCH2  0   0.236  -3.4952  -4.6205   7.3834
 REZ  HD12  H  HCH2  0   0.240  -2.4963  -3.5279   6.4520
 REZ  HE1   H  HCH1  0   0.282  -4.6992  -3.7436   5.4804
 REZ  HZ11  H  HNH2  0   0.355  -4.0075  -4.0643   3.3018
 REZ  HZ12  H  HNH2  0   0.346  -2.7429  -4.9811   3.7115
 REZ  HH1   H  HOH1  0   0.480  -5.9303  -6.8702   6.2938
 REZ  H     H  HNH1  0   0.406   2.6033  -5.6851   7.4716
 REZ  HA    H  HCH1  0   0.285   2.8141  -5.2696  10.3260
 REZ  HBC1  H  HCH3  0   0.262   4.0815  -3.8996   8.7144
 REZ  HBC2  H  HCH3  0   0.260   5.1846  -4.7543   9.7881
 REZ  HBC3  H  HCH3  0   0.245   4.9503  -5.3273   8.1340
 REZ  HOT   H  HOH1  0   0.483   4.7015  -7.9043  11.3861

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
 REZ  CA1  CB1   single  1.529  0.020  1.529
 REZ  CA1  C1    single  1.509  0.020  1.509
 REZ  CA1  HA11  single  0.970  0.020  1.090
 REZ  CA1  HA12  single  0.970  0.020  1.090
 REZ  CB1  CG1   single  1.524  0.020  1.524
 REZ  CB1  HB11  single  0.970  0.020  1.090
 REZ  CB1  HB12  single  0.970  0.020  1.090
 REZ  CG1  CD1   single  1.524  0.020  1.524
 REZ  CG1  HG11  single  0.970  0.020  1.090
 REZ  CG1  HG12  single  0.970  0.020  1.090
 REZ  CD1  CE1   single  1.535  0.020  1.535
 REZ  CD1  HD11  single  0.970  0.020  1.090
 REZ  CD1  HD12  single  0.970  0.020  1.090
 REZ  CE1  NZ1   single  1.444  0.020  1.444
 REZ  CE1  CZ1   single  1.523  0.020  1.523
 REZ  CE1  HE1   single  0.970  0.020  1.090
 REZ  NZ1  HZ11  single  0.890  0.020  1.040
 REZ  NZ1  HZ12  single  0.890  0.020  1.040
 REZ  CZ1  OH1   single  1.329  0.020  1.329
 REZ  CZ1  OH2   double  1.206  0.020  1.206
 REZ  OH1  HH1   single  0.850  0.020  0.980
 REZ  C1   O1    double  1.224  0.020  1.224
 REZ  C1   N     single  1.345  0.020  1.345
 REZ  N    CA    single  1.437  0.020  1.437
 REZ  N    H     single  0.860  0.020  1.020
 REZ  CA   CB    single  1.527  0.020  1.527
 REZ  CA   C     single  1.521  0.020  1.521
 REZ  CA   HA    single  0.970  0.020  1.090
 REZ  CB   HBC1  single  0.970  0.020  1.090
 REZ  CB   HBC2  single  0.970  0.020  1.090
 REZ  CB   HBC3  single  0.970  0.020  1.090
 REZ  C    O     double  1.203  0.020  1.203
 REZ  C    OXT   single  1.326  0.020  1.326
 REZ  OXT  HOT   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
 REZ  HA12  CA1  HA11  107.12  3.000
 REZ  HA12  CA1  C1    111.14  3.000
 REZ  HA11  CA1  C1    108.12  3.000
 REZ  HA12  CA1  CB1   109.82  3.000
 REZ  HA11  CA1  CB1   109.63  3.000
 REZ  C1    CA1  CB1   110.91  3.000
 REZ  HB12  CB1  HB11  106.57  3.000
 REZ  HB12  CB1  CG1   109.35  3.000
 REZ  HB11  CB1  CG1   109.40  3.000
 REZ  HB12  CB1  CA1   109.59  3.000
 REZ  HB11  CB1  CA1   109.46  3.000
 REZ  CG1   CB1  CA1   112.31  3.000
 REZ  HG12  CG1  HG11  106.34  3.000
 REZ  HG12  CG1  CD1   110.38  3.000
 REZ  HG11  CG1  CD1   110.50  3.000
 REZ  HG12  CG1  CB1   108.91  3.000
 REZ  HG11  CG1  CB1   108.91  3.000
 REZ  CD1   CG1  CB1   111.65  3.000
 REZ  HD12  CD1  HD11  106.34  3.000
 REZ  HD12  CD1  CE1   107.05  3.000
 REZ  HD11  CD1  CE1   109.44  3.000
 REZ  HD12  CD1  CG1   109.41  3.000
 REZ  HD11  CD1  CG1   109.60  3.000
 REZ  CE1   CD1  CG1   114.65  3.000
 REZ  HE1   CE1  CZ1   106.72  3.000
 REZ  HE1   CE1  NZ1   107.68  3.000
 REZ  CZ1   CE1  NZ1   113.55  3.000
 REZ  HE1   CE1  CD1   107.12  3.000
 REZ  CZ1   CE1  CD1   110.35  3.000
 REZ  NZ1   CE1  CD1   111.09  3.000
 REZ  HZ12  NZ1  HZ11  105.84  3.000
 REZ  HZ12  NZ1  CE1   110.72  3.000
 REZ  HZ11  NZ1  CE1   110.16  3.000
 REZ  OH2   CZ1  OH1   123.12  3.000
 REZ  OH2   CZ1  CE1   124.79  3.000
 REZ  OH1   CZ1  CE1   112.09  3.000
 REZ  HH1   OH1  CZ1   110.19  3.000
 REZ  N     C1   O1    121.76  3.000
 REZ  N     C1   CA1   115.84  3.000
 REZ  O1    C1   CA1   122.34  3.000
 REZ  H     N    CA    118.49  3.000
 REZ  H     N    C1    119.49  3.000
 REZ  CA    N    C1    121.62  3.000
 REZ  HA    CA   C     108.10  3.000
 REZ  HA    CA   CB    108.61  3.000
 REZ  C     CA   CB    109.96  3.000
 REZ  HA    CA   N     109.43  3.000
 REZ  C     CA   N     110.59  3.000
 REZ  CB    CA   N     110.10  3.000
 REZ  HBC3  CB   HBC2  108.31  3.000
 REZ  HBC3  CB   HBC1  108.49  3.000
 REZ  HBC2  CB   HBC1  107.93  3.000
 REZ  HBC3  CB   CA    111.29  3.000
 REZ  HBC2  CB   CA    110.98  3.000
 REZ  HBC1  CB   CA    109.74  3.000
 REZ  OXT   C    O     124.03  3.000
 REZ  OXT   C    CA    111.15  3.000
 REZ  O     C    CA    124.80  3.000
 REZ  HOT   OXT  C     110.25  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
 REZ  CONST_01  CA   N    C1   CA1   180.00   0.0  0
 REZ  CONST_02  CA   N    C1   O1      0.00   0.0  0
 REZ  CONST_03  H    N    C1   CA1     0.00   0.0  0
 REZ  CONST_04  HH1  OH1  CZ1  CE1   180.00   0.0  0
 REZ  CONST_05  HOT  OXT  C    CA    180.00   0.0  0
 REZ  Var_01    CD1  CG1  CB1  CA1  -179.31  30.0  3
 REZ  Var_02    O1   C1   CA1  CB1    72.54  30.0  3
 REZ  Var_03    CE1  CD1  CG1  CB1   179.03  30.0  3
 REZ  Var_04    C1   CA1  CB1  CG1  -178.03  30.0  1

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
 REZ  chir_01  CE1  CD1  NZ1  CZ1  negativ
 REZ  chir_02  CA   N    CB   C    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
 REZ  plan-1  CA1  0.020
 REZ  plan-1  C1   0.020
 REZ  plan-1  O1   0.020
 REZ  plan-1  N    0.020
 REZ  plan-1  CA   0.020
 REZ  plan-1  H    0.020
 REZ  plan-2  CE1  0.020
 REZ  plan-2  CZ1  0.020
 REZ  plan-2  OH1  0.020
 REZ  plan-2  OH2  0.020
 REZ  plan-2  HH1  0.020
 REZ  plan-3  CA   0.020
 REZ  plan-3  C    0.020
 REZ  plan-3  O    0.020
 REZ  plan-3  OXT  0.020
 REZ  plan-3  HOT  0.020

