# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 19:43:23 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: N-(2-methylpropyl)glycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CNCC(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
 I4G  I4G  N-(2-methylpropyl)glycine  L-peptide  21  9  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I4G
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
 I4G  N     N  NH1    0  -0.605   0.0020  -0.0179  -0.2077
 I4G  CB    C  CH2    0  -0.229   1.2422  -0.7097   0.0672
 I4G  CG    C  CH1    0  -0.249   2.4745   0.0987  -0.3312
 I4G  CD1   C  CH3    0  -0.664   2.5665   1.4226   0.4214
 I4G  CD2   C  CH3    0  -0.653   3.7356  -0.7292  -0.1073
 I4G  CA    C  CH2    0  -0.400  -1.1701  -0.8105   0.0900
 I4G  C     C  C      0   0.388  -2.4609   0.0250   0.1605
 I4G  O     O  O      0  -0.609  -2.3360   1.2531   0.3361
 I4G  OXT   O  OC    -1  -0.625  -3.5294  -0.6120   0.0744
 I4G  H2    H  HNH1   0   0.331  -0.0577   0.8315   0.3383
 I4G  HB2   H  HCH2   0   0.170   1.3366  -1.0063   1.1285
 I4G  HB3   H  HCH2   0   0.209   1.2426  -1.6435  -0.5055
 I4G  HG    H  HCH1   0   0.211   2.3915   0.3160  -1.4020
 I4G  HD13  H  HCH3   0   0.225   1.7165   2.0772   0.2224
 I4G  HD11  H  HCH3   0   0.212   2.6155   1.2555   1.5007
 I4G  HD12  H  HCH3   0   0.227   3.4643   1.9720   0.1329
 I4G  HD23  H  HCH3   0   0.222   3.6961  -1.6748  -0.6516
 I4G  HD22  H  HCH3   0   0.226   4.6247  -0.1926  -0.4420
 I4G  HD21  H  HCH3   0   0.212   3.8716  -0.9608   0.9519
 I4G  HA2   H  HCH2   0   0.211  -1.2860  -1.5923  -0.6675
 I4G  HA3   H  HCH2   0   0.188  -1.0854  -1.3473   1.0541

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
 I4G  CD2  CG    single  1.525  0.020  1.525
 I4G  OXT  C     deloc   1.247  0.020  1.247
 I4G  CB   CG    single  1.527  0.020  1.527
 I4G  CB   N     single  1.446  0.020  1.446
 I4G  CG   CD1   single  1.526  0.020  1.526
 I4G  N    CA    single  1.451  0.016  1.451
 I4G  C    O     deloc   1.231  0.020  1.231
 I4G  C    CA    single  1.516  0.018  1.516
 I4G  N    H2    single  0.890  0.020  1.040
 I4G  CB   HB2   single  0.970  0.020  1.090
 I4G  CB   HB3   single  0.970  0.020  1.090
 I4G  CG   HG    single  0.970  0.020  1.090
 I4G  CD1  HD13  single  0.970  0.020  1.090
 I4G  CD1  HD11  single  0.970  0.020  1.090
 I4G  CD1  HD12  single  0.970  0.020  1.090
 I4G  CD2  HD23  single  0.970  0.020  1.090
 I4G  CD2  HD22  single  0.970  0.020  1.090
 I4G  CD2  HD21  single  0.970  0.020  1.090
 I4G  CA   HA2   single  0.970  0.020  1.090
 I4G  CA   HA3   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
 I4G  H2    N    CA    107.54  3.000
 I4G  H2    N    CB    110.46  3.000
 I4G  CA    N    CB    113.19  3.000
 I4G  HB3   CB   HB2   105.85  3.000
 I4G  HB3   CB   CG    108.34  3.000
 I4G  HB2   CB   CG    108.87  3.000
 I4G  HB3   CB   N     107.98  3.000
 I4G  HB2   CB   N     112.57  3.000
 I4G  CG    CB   N     112.91  3.000
 I4G  HG    CG   CD2   108.29  3.000
 I4G  HG    CG   CD1   108.33  3.000
 I4G  CD2   CG   CD1   110.41  3.000
 I4G  HG    CG   CB    107.39  3.000
 I4G  CD1   CG   CB    112.29  3.000
 I4G  CD2   CG   CB    109.98  3.000
 I4G  HD12  CD1  HD11  107.52  3.000
 I4G  HD12  CD1  HD13  106.89  3.000
 I4G  HD11  CD1  HD13  107.86  3.000
 I4G  HD12  CD1  CG    110.85  3.000
 I4G  HD11  CD1  CG    110.92  3.000
 I4G  HD13  CD1  CG    112.56  3.000
 I4G  HD21  CD2  HD22  107.47  3.000
 I4G  HD21  CD2  HD23  107.71  3.000
 I4G  HD22  CD2  HD23  107.60  3.000
 I4G  HD21  CD2  CG    111.12  3.000
 I4G  HD22  CD2  CG    111.21  3.000
 I4G  HD23  CD2  CG    111.53  3.000
 I4G  HA3   CA   HA2   105.34  3.000
 I4G  HA3   CA   C     106.71  3.000
 I4G  HA2   CA   C     109.30  3.000
 I4G  HA3   CA   N     112.54  3.000
 I4G  HA2   CA   N     109.56  3.000
 I4G  C     CA   N     113.30  2.900
 I4G  OXT   C    O     126.77  3.000
 I4G  O     C    CA    120.80  2.100
 I4G  OXT   C    CA    115.99  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
 I4G  Var_01  CD2   CG   CB  N   -175.93  30.0  3
 I4G  Var_02  OXT   C    CA  N    162.51  30.0  2
 I4G  Var_03  C     CA   N   CB   164.68  30.0  3
 I4G  Var_04  CA    N    CB  CG   176.39  30.0  3
 I4G  Var_05  HD23  CD2  CG  CB    56.45  30.0  3
 I4G  Var_06  HD13  CD1  CG  CB   -61.39  30.0  3

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
 I4G  plan-1  CA   0.020
 I4G  plan-1  C    0.020
 I4G  plan-1  O    0.020
 I4G  plan-1  OXT  0.020

