# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 01:58:05 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  33  17  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

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  -0.569   0.1164  -6.1774   7.6326
 REZ  CB1   C  CH2    0  -0.411  -0.9059  -5.0607   7.4552
 REZ  CG1   C  CH2    0  -0.429  -1.9197  -5.3870   6.3649
 REZ  CD1   C  CH2    0  -0.405  -2.8806  -4.2356   6.0913
 REZ  CE1   C  CH1    0  -0.220  -3.9585  -4.5480   5.0460
 REZ  NZ1   N  NH2    0  -0.797  -3.3376  -4.8908   3.7726
 REZ  CZ1   C  C      0   0.385  -4.9439  -5.6003   5.6089
 REZ  OH1   O  OC    -1  -0.624  -5.6936  -5.2098   6.5290
 REZ  OH2   O  O      0  -0.612  -4.9024  -6.7505   5.1270
 REZ  C1    C  C      0   0.551   1.0703  -5.9471   8.7870
 REZ  O1    O  O      0  -0.521   0.6766  -5.5393   9.8766
 REZ  N     N  NH1    0  -0.634   2.3482  -6.2482   8.5363
 REZ  CA    C  CH1    0  -0.204   3.4131  -6.2384   9.5137
 REZ  CB    C  CH3    0  -0.656   3.8897  -4.8220   9.8320
 REZ  C     C  C      0   0.417   4.5905  -7.0978   8.9897
 REZ  O     O  O      0  -0.600   4.5073  -7.5323   7.8232
 REZ  OXT   O  OC    -1  -0.605   5.5292  -7.2640   9.7874
 REZ  HA11  H  HCH2   0   0.255  -0.4075  -7.1188   7.8323
 REZ  HA12  H  HCH2   0   0.241   0.6650  -6.3285   6.6996
 REZ  HB11  H  HCH2   0   0.217  -0.3897  -4.1273   7.2094
 REZ  HB12  H  HCH2   0   0.220  -1.4280  -4.8862   8.3989
 REZ  HG11  H  HCH2   0   0.214  -2.4737  -6.2854   6.6550
 REZ  HG12  H  HCH2   0   0.207  -1.3863  -5.6417   5.4432
 REZ  HD11  H  HCH2   0   0.208  -3.3693  -3.9344   7.0217
 REZ  HD12  H  HCH2   0   0.207  -2.3050  -3.3698   5.7488
 REZ  HE1   H  HCH1   0   0.215  -4.5240  -3.6224   4.8920
 REZ  HZ11  H  HNH2   0   0.334  -4.0496  -4.8713   3.0522
 REZ  HZ12  H  HNH2   0   0.327  -3.0608  -5.8651   3.8166
 REZ  H     H  HNH1   0   0.382   2.6125  -6.6362   7.6421
 REZ  HA    H  HCH1   0   0.234   3.0510  -6.6963  10.4404
 REZ  HBC1  H  HCH3   0   0.230   3.0739  -4.2148  10.2224
 REZ  HBC2  H  HCH3   0   0.225   4.6806  -4.8464  10.5797
 REZ  HBC3  H  HCH3   0   0.216   4.2798  -4.3318   8.9381

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  1.524  0.020  1.524
 REZ  CA1  C1    single  1.515  0.020  1.515
 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  1.534  0.020  1.534
 REZ  CD1  HD11  single  0.970  0.020  1.090
 REZ  CD1  HD12  single  0.970  0.020  1.090
 REZ  CE1  NZ1   single  1.458  0.020  1.458
 REZ  CE1  CZ1   single  1.548  0.020  1.548
 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   deloc   1.249  0.020  1.249
 REZ  CZ1  OH2   deloc   1.248  0.020  1.248
 REZ  C1   O1    double  1.228  0.020  1.228
 REZ  C1   N     single  1.337  0.020  1.337
 REZ  N    CA    single  1.445  0.020  1.445
 REZ  N    H     single  0.860  0.020  1.020
 REZ  CA   CB    single  1.528  0.020  1.528
 REZ  CA   C     single  1.549  0.020  1.549
 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     deloc   1.248  0.020  1.248
 REZ  C    OXT   deloc   1.243  0.020  1.243

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  106.07  3.000
 REZ  HA12  CA1  C1    110.82  3.000
 REZ  HA11  CA1  C1    107.02  3.000
 REZ  HA12  CA1  CB1   109.79  3.000
 REZ  HA11  CA1  CB1   109.27  3.000
 REZ  C1    CA1  CB1   113.55  3.000
 REZ  HB12  CB1  HB11  106.45  3.000
 REZ  HB12  CB1  CG1   109.52  3.000
 REZ  HB11  CB1  CG1   109.61  3.000
 REZ  HB12  CB1  CA1   109.70  3.000
 REZ  HB11  CB1  CA1   109.55  3.000
 REZ  CG1   CB1  CA1   111.87  3.000
 REZ  HG12  CG1  HG11  106.19  3.000
 REZ  HG12  CG1  CD1   109.37  3.000
 REZ  HG11  CG1  CD1   110.39  3.000
 REZ  HG12  CG1  CB1   109.14  3.000
 REZ  HG11  CG1  CB1   108.83  3.000
 REZ  CD1   CG1  CB1   112.71  3.000
 REZ  HD12  CD1  HD11  106.46  3.000
 REZ  HD12  CD1  CE1   108.51  3.000
 REZ  HD11  CD1  CE1   108.79  3.000
 REZ  HD12  CD1  CG1   108.78  3.000
 REZ  HD11  CD1  CG1   109.70  3.000
 REZ  CE1   CD1  CG1   114.30  3.000
 REZ  HE1   CE1  CZ1   107.27  3.000
 REZ  HE1   CE1  NZ1   107.21  3.000
 REZ  CZ1   CE1  NZ1   115.41  3.000
 REZ  HE1   CE1  CD1   106.65  3.000
 REZ  CZ1   CE1  CD1   109.76  3.000
 REZ  NZ1   CE1  CD1   110.12  3.000
 REZ  HZ12  NZ1  HZ11  103.97  3.000
 REZ  HZ12  NZ1  CE1   107.72  3.000
 REZ  HZ11  NZ1  CE1   108.50  3.000
 REZ  OH2   CZ1  OH1   126.33  3.000
 REZ  OH2   CZ1  CE1   117.72  3.000
 REZ  OH1   CZ1  CE1   115.93  3.000
 REZ  N     C1   O1    123.21  3.000
 REZ  N     C1   CA1   115.14  3.000
 REZ  O1    C1   CA1   121.64  3.000
 REZ  H     N    CA    114.11  3.000
 REZ  H     N    C1    120.18  3.000
 REZ  CA    N    C1    125.17  3.000
 REZ  HA    CA   C     107.79  3.000
 REZ  HA    CA   CB    108.33  3.000
 REZ  C     CA   CB    110.35  3.000
 REZ  HA    CA   N     109.01  3.000
 REZ  C     CA   N     109.11  3.000
 REZ  CB    CA   N     112.14  3.000
 REZ  HBC3  CB   HBC2  108.23  3.000
 REZ  HBC3  CB   HBC1  108.11  3.000
 REZ  HBC2  CB   HBC1  108.09  3.000
 REZ  HBC3  CB   CA    110.93  3.000
 REZ  HBC2  CB   CA    110.41  3.000
 REZ  HBC1  CB   CA    110.96  3.000
 REZ  OXT   C    O     127.15  3.000
 REZ  OXT   C    CA    115.53  3.000
 REZ  O     C    CA    117.31  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  Var_01    CD1  CG1  CB1  CA1  -175.24  30.0  3
 REZ  Var_02    O1   C1   CA1  CB1    43.67  30.0  3
 REZ  Var_03    CE1  CD1  CG1  CB1  -177.28  30.0  3
 REZ  Var_04    C1   CA1  CB1  CG1  -175.02  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-3  CA   0.020
 REZ  plan-3  C    0.020
 REZ  plan-3  O    0.020
 REZ  plan-3  OXT  0.020

