# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 04:07:20 2022
#   Inital geometry file: a 75 line input string
#   Ligand name: (2S)-2-amino-7-ethoxy-7-oxoheptanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)CCCC[C@H](N)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
 XW1  XW1  '(2S)-2-amino-7-ethoxy-7-oxoheptanoic acid'  L-peptide  30  14  .  2012-08-28  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_XW1
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
 XW1  C1    C  C      0   0.580  -33.0596  30.0961  25.2544
 XW1  N     N  NH2    0  -0.793  -39.6843  32.6452  22.8903
 XW1  CA    C  CH1    0  -0.189  -38.2773  32.5981  22.4966
 XW1  C13   C  CH2    0  -0.414  -37.5211  31.7333  23.5078
 XW1  C14   C  CH2    0  -0.420  -36.0105  31.6957  23.3161
 XW1  C15   C  CH2    0  -0.409  -35.3072  30.9127  24.4178
 XW1  C17   C  CH2    0  -0.644  -33.8002  30.8917  24.2092
 XW1  C     C  C      0   0.384  -38.0398  32.0666  21.0625
 XW1  O     O  O      0  -0.610  -38.7327  31.0833  20.7228
 XW1  O91   O  O      0  -0.436  -33.5977  29.5880  26.2056
 XW1  O92   O  O2     0  -0.442  -31.7378  29.9608  25.1505
 XW1  C93   C  CH2    0  -0.206  -30.9912  30.4043  24.0114
 XW1  C94   C  CH3    0  -0.681  -30.9117  29.3332  22.9458
 XW1  OXT   O  OC    -1  -0.613  -37.1656  32.6366  20.3774
 XW1  HA    H  HCH1   0   0.192  -37.8822  33.6177  22.5648
 XW1  H13   H  HCH2   0   0.209  -37.7464  32.1099  24.5110
 XW1  H13A  H  HCH2   0   0.201  -37.9170  30.7118  23.4675
 XW1  H14   H  HCH2   0   0.217  -35.7614  31.2512  22.3490
 XW1  H14A  H  HCH2   0   0.207  -35.6225  32.7196  23.2888
 XW1  H15   H  HCH2   0   0.223  -35.5428  31.3535  25.3896
 XW1  H9    H  HCH2   0   0.223  -35.6920  29.8898  24.4393
 XW1  H17   H  HCH2   0   0.281  -33.4128  31.9165  24.2099
 XW1  H111  H  HCH2   0   0.276  -33.5704  30.4966  23.2149
 XW1  H93   H  HCH2   0   0.241  -31.3963  31.3339  23.6095
 XW1  H11   H  HCH2   0   0.258  -29.9973  30.6278  24.3974
 XW1  H94   H  HCH3   0   0.241  -30.2680  29.6773  22.1361
 XW1  H94A  H  HCH3   0   0.239  -30.4867  28.4118  23.3436
 XW1  H141  H  HCH3   0   0.236  -31.8882  29.1047  22.5176
 XW1  HN    H  HNH2   0   0.331  -40.1689  33.3024  22.2894
 XW1  H2    H  HNH2   0   0.321  -40.0904  31.7442  22.6600

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
 XW1  C1   O91   double  1.205  0.020  1.205
 XW1  C1   O92   single  1.333  0.020  1.333
 XW1  CA   N     single  1.458  0.019  1.458
 XW1  CA   C13   single  1.530  0.020  1.530
 XW1  C13  C14   single  1.523  0.020  1.523
 XW1  C14  C15   single  1.524  0.020  1.524
 XW1  C17  C1    single  1.508  0.020  1.508
 XW1  C17  C15   single  1.521  0.020  1.521
 XW1  C    CA    single  1.525  0.021  1.525
 XW1  C    O     deloc   1.231  0.020  1.231
 XW1  C    OXT   deloc   1.248  0.020  1.248
 XW1  C93  O92   single  1.432  0.020  1.432
 XW1  C94  C93   single  1.513  0.020  1.513
 XW1  N    HN    single  0.890  0.020  1.040
 XW1  N    H2    single  0.890  0.020  1.040
 XW1  CA   HA    single  0.970  0.020  0.970
 XW1  C13  H13   single  0.970  0.020  1.090
 XW1  C13  H13A  single  0.970  0.020  1.090
 XW1  C14  H14   single  0.970  0.020  1.090
 XW1  C14  H14A  single  0.970  0.020  1.090
 XW1  C15  H15   single  0.970  0.020  1.090
 XW1  C15  H9    single  0.970  0.020  1.090
 XW1  C17  H17   single  0.970  0.020  1.090
 XW1  C17  H111  single  0.970  0.020  1.090
 XW1  C93  H93   single  0.970  0.020  1.090
 XW1  C93  H11   single  0.970  0.020  1.090
 XW1  C94  H94   single  0.970  0.020  1.090
 XW1  C94  H94A  single  0.970  0.020  1.090
 XW1  C94  H141  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
 XW1  O92   C1   O91   117.49  3.000
 XW1  O92   C1   C17   119.12  3.000
 XW1  O91   C1   C17   123.37  3.000
 XW1  H2    N    HN    104.47  3.000
 XW1  H2    N    CA    107.19  3.000
 XW1  HN    N    CA    108.74  3.000
 XW1  HA    CA   C     109.00  3.000
 XW1  HA    CA   C13   107.85  3.000
 XW1  C     CA   C13   110.02  3.000
 XW1  HA    CA   N     110.00  3.000
 XW1  C     CA   N     111.00  2.800
 XW1  C13   CA   N     108.41  3.000
 XW1  H13A  C13  H13   106.25  3.000
 XW1  H13A  C13  C14   109.30  3.000
 XW1  H13   C13  C14   109.14  3.000
 XW1  H13A  C13  CA    108.89  3.000
 XW1  H13   C13  CA    108.02  3.000
 XW1  C14   C13  CA    114.89  3.000
 XW1  H14A  C14  H14   106.11  3.000
 XW1  H14A  C14  C15   109.57  3.000
 XW1  H14   C14  C15   109.00  3.000
 XW1  H14A  C14  C13   109.35  3.000
 XW1  H14   C14  C13   110.33  3.000
 XW1  C15   C14  C13   112.30  3.000
 XW1  H9    C15  H15   106.50  3.000
 XW1  H9    C15  C17   109.78  3.000
 XW1  H15   C15  C17   109.94  3.000
 XW1  H9    C15  C14   109.43  3.000
 XW1  H15   C15  C14   109.65  3.000
 XW1  C17   C15  C14   111.42  3.000
 XW1  H111  C17  H17   105.31  3.000
 XW1  H111  C17  C15   109.73  3.000
 XW1  H17   C17  C15   109.71  3.000
 XW1  H111  C17  C1    109.64  3.000
 XW1  H17   C17  C1    108.63  3.000
 XW1  C15   C17  C1    113.50  3.000
 XW1  OXT   C    O     126.75  3.000
 XW1  OXT   C    CA    117.33  3.000
 XW1  O     C    CA    120.80  1.700
 XW1  C93   O92  C1    123.20  3.000
 XW1  H11   C93  H93   107.13  3.000
 XW1  H11   C93  C94   110.30  3.000
 XW1  H93   C93  C94   111.31  3.000
 XW1  H11   C93  O92   104.91  3.000
 XW1  H93   C93  O92   111.30  3.000
 XW1  C94   C93  O92   111.61  3.000
 XW1  H141  C94  H94A  108.38  3.000
 XW1  H141  C94  H94   107.66  3.000
 XW1  H94A  C94  H94   107.92  3.000
 XW1  H141  C94  C93   112.20  3.000
 XW1  H94A  C94  C93   111.22  3.000
 XW1  H94   C94  C93   109.31  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
 XW1  Var_01  C94  C93  O92  C1    -88.32  30.0  2
 XW1  Var_02  C14  C15  C17  C1   -178.43  30.0  3
 XW1  Var_03  C15  C14  C13  CA    175.35  30.0  3
 XW1  Var_04  C17  C15  C14  C13  -179.82  30.0  3
 XW1  Var_05  O91  C1   C17  C15    -3.94  30.0  3
 XW1  Var_06  H94  C94  C93  O92  -175.27  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
 XW1  chir_01  CA  N  C13  C  negativ

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
 XW1  plan-1  CA   0.020
 XW1  plan-1  C    0.020
 XW1  plan-1  O    0.020
 XW1  plan-1  OXT  0.020
 XW1  plan-2  C1   0.020
 XW1  plan-2  C17  0.020
 XW1  plan-2  O91  0.020
 XW1  plan-2  O92  0.020

