# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar  7 18:07:03 2022
#   Inital geometry file: a 75 line input string
#   Ligand name: N-(ethoxycarbonyl)-L-leucine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)N[C@@H](CC(C)C)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
 0AG  0AG  N-(ethoxycarbonyl)-L-leucine  peptide  30  14  .  2016-04-22  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0AG
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
 0AG  C3    C  CH3    0  -0.687  24.7084   7.9591  -0.2737
 0AG  C4    C  CH2    0  -0.166  25.9264   7.6939  -1.1264
 0AG  O2    O  O2     0  -0.487  27.0812   7.9190  -0.3175
 0AG  C1    C  C      0   0.742  28.2816   7.8201  -0.9065
 0AG  O1    O  O      0  -0.525  28.4352   7.5376  -2.0786
 0AG  N     N  NH1    0  -0.647  29.2648   8.1248  -0.0416
 0AG  CA    C  CH1    0  -0.206  30.6480   7.8359  -0.3457
 0AG  C     C  C      0   0.413  30.9796   6.3173  -0.3230
 0AG  O     O  O      0  -0.593  30.1071   5.5417   0.1044
 0AG  CB    C  CH2    0  -0.434  31.5516   8.5921   0.6291
 0AG  CG    C  CH1    0  -0.224  31.3429  10.1068   0.6992
 0AG  CD1   C  CH3    0  -0.648  32.3193  10.7114   1.7042
 0AG  CD2   C  CH3    0  -0.658  31.4966  10.7736  -0.6632
 0AG  OXT   O  OC    -1  -0.610  32.1202   6.0267  -0.7351
 0AG  H31   H  HCH3   0   0.235  23.8097   7.7879  -0.8656
 0AG  H32   H  HCH3   0   0.233  24.6695   7.2962   0.5908
 0AG  H33   H  HCH3   0   0.232  24.6841   8.9902   0.0792
 0AG  H41   H  HCH2   0   0.223  25.9216   6.6653  -1.4952
 0AG  H42   H  HCH2   0   0.223  25.9365   8.3567  -1.9947
 0AG  H     H  HNH1   0   0.381  29.0113   8.1786   0.9333
 0AG  HA    H  HCH1   0   0.233  30.8514   8.2014  -1.3554
 0AG  HBC1  H  HCH2   0   0.219  31.4237   8.1731   1.6349
 0AG  HBC2  H  HCH2   0   0.225  32.5874   8.3926   0.3444
 0AG  HG    H  HCH1   0   0.212  30.3276  10.3038   1.0603
 0AG  HD11  H  HCH3   0   0.222  32.1578  11.7846   1.8188
 0AG  HD12  H  HCH3   0   0.221  32.2153  10.2525   2.6891
 0AG  HD13  H  HCH3   0   0.211  33.3526  10.5660   1.3791
 0AG  HD21  H  HCH3   0   0.224  31.3939  11.8569  -0.5802
 0AG  HD22  H  HCH3   0   0.211  32.4815  10.5660  -1.0887
 0AG  HD23  H  HCH3   0   0.227  30.7471  10.4292  -1.3768

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
 0AG  C3   C4    single  1.510  0.020  1.510
 0AG  C3   H31   single  0.970  0.020  1.090
 0AG  C3   H32   single  0.970  0.020  1.090
 0AG  C3   H33   single  0.970  0.020  1.090
 0AG  C4   O2    single  1.428  0.020  1.428
 0AG  C4   H41   single  0.970  0.020  1.090
 0AG  C4   H42   single  0.970  0.020  1.090
 0AG  O2   C1    single  1.341  0.020  1.341
 0AG  C1   O1    double  1.215  0.020  1.215
 0AG  C1   N     single  1.344  0.020  1.344
 0AG  N    CA    single  1.458  0.019  1.458
 0AG  N    H     single  0.860  0.020  0.860
 0AG  CA   C     single  1.525  0.021  1.525
 0AG  CA   CB    single  1.530  0.020  1.530
 0AG  CA   HA    single  0.970  0.020  0.970
 0AG  C    O     deloc   1.231  0.020  1.231
 0AG  C    OXT   deloc   1.247  0.020  1.247
 0AG  CB   CG    single  1.531  0.020  1.531
 0AG  CB   HBC1  single  0.970  0.020  1.090
 0AG  CB   HBC2  single  0.970  0.020  1.090
 0AG  CG   CD1   single  1.526  0.020  1.526
 0AG  CG   CD2   single  1.525  0.020  1.525
 0AG  CG   HG    single  0.970  0.020  1.090
 0AG  CD1  HD11  single  0.970  0.020  1.090
 0AG  CD1  HD12  single  0.970  0.020  1.090
 0AG  CD1  HD13  single  0.970  0.020  1.090
 0AG  CD2  HD21  single  0.970  0.020  1.090
 0AG  CD2  HD22  single  0.970  0.020  1.090
 0AG  CD2  HD23  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
 0AG  H33   C3   H32   108.52  3.000
 0AG  H33   C3   H31   107.82  3.000
 0AG  H32   C3   H31   107.81  3.000
 0AG  H33   C3   C4    111.51  3.000
 0AG  H32   C3   C4    111.70  3.000
 0AG  H31   C3   C4    109.32  3.000
 0AG  H42   C4   H41   107.63  3.000
 0AG  H42   C4   O2    110.32  3.000
 0AG  H41   C4   O2    110.07  3.000
 0AG  H42   C4   C3    110.47  3.000
 0AG  H41   C4   C3    110.62  3.000
 0AG  O2    C4   C3    107.74  3.000
 0AG  C1    O2   C4    117.63  3.000
 0AG  N     C1   O1    125.50  3.000
 0AG  N     C1   O2    110.82  3.000
 0AG  O1    C1   O2    123.63  3.000
 0AG  H     N    CA    114.00  3.000
 0AG  H     N    C1    116.75  3.000
 0AG  CA    N    C1    121.28  3.000
 0AG  HA    CA   CB    109.00  3.000
 0AG  HA    CA   C     109.00  3.000
 0AG  CB    CA   C     110.10  1.900
 0AG  HA    CA   N     110.00  3.000
 0AG  CB    CA   N     110.50  1.700
 0AG  C     CA   N     111.00  2.800
 0AG  OXT   C    O     127.60  3.000
 0AG  OXT   C    CA    114.70  3.000
 0AG  O     C    CA    120.80  1.700
 0AG  HBC2  CB   HBC1  106.24  3.000
 0AG  HBC2  CB   CG    108.78  3.000
 0AG  HBC1  CB   CG    108.67  3.000
 0AG  HBC2  CB   CA    107.68  3.000
 0AG  HBC1  CB   CA    109.07  3.000
 0AG  CG    CB   CA    115.97  3.000
 0AG  HG    CG   CD2   108.02  3.000
 0AG  HG    CG   CD1   107.73  3.000
 0AG  CD2   CG   CD1   110.53  3.000
 0AG  HG    CG   CB    108.63  3.000
 0AG  CD2   CG   CB    112.22  3.000
 0AG  CD1   CG   CB    109.57  3.000
 0AG  HD13  CD1  HD12  107.62  3.000
 0AG  HD13  CD1  HD11  107.58  3.000
 0AG  HD12  CD1  HD11  107.73  3.000
 0AG  HD13  CD1  CG    110.87  3.000
 0AG  HD12  CD1  CG    111.51  3.000
 0AG  HD11  CD1  CG    111.35  3.000
 0AG  HD23  CD2  HD22  107.73  3.000
 0AG  HD23  CD2  HD21  107.37  3.000
 0AG  HD22  CD2  HD21  107.64  3.000
 0AG  HD23  CD2  CG    112.16  3.000
 0AG  HD22  CD2  CG    110.83  3.000
 0AG  HD21  CD2  CG    110.90  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
 0AG  Var_01  O1    C1   O2  C4    -0.80  30.0  3
 0AG  Var_02  CA    N    C1  O2   167.33  30.0  2
 0AG  Var_03  CD1   CG   CB  CA  -179.68  30.0  3
 0AG  Var_04  H31   C3   C4  O2  -179.62  30.0  3
 0AG  Var_05  H41   C4   O2  C1    63.39  30.0  1
 0AG  Var_06  HD11  CD1  CG  CB  -176.81  30.0  3
 0AG  Var_07  HD21  CD2  CG  CB  -177.12  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
 0AG  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
 0AG  plan-1  CA   0.020
 0AG  plan-1  C    0.020
 0AG  plan-1  O    0.020
 0AG  plan-1  OXT  0.020
 0AG  plan-2  O2   0.020
 0AG  plan-2  C1   0.020
 0AG  plan-2  O1   0.020
 0AG  plan-2  N    0.020

