# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 15:49:34 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  22  9  .  2022-03-22  2022-11-17
;
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  -0.0214   0.0506  -0.1013
 I4G  CB    C  CH2   0  -0.237   1.2129  -0.6891   0.0849
 I4G  CG    C  CH1   0  -0.253   2.4448   0.1180  -0.3156
 I4G  CD1   C  CH3   0  -0.666   2.6079   1.3839   0.5203
 I4G  CD2   C  CH3   0  -0.654   3.6893  -0.7570  -0.2080
 I4G  CA    C  CH2   0  -0.380  -1.1845  -0.7459   0.1913
 I4G  C     C  C     0   0.517  -2.4556   0.0419   0.0038
 I4G  O     O  O     0  -0.440  -2.5103   1.2138  -0.2681
 I4G  OXT   O  OH1   0  -0.595  -3.5279  -0.7183   0.1955
 I4G  H2    H  HNH1  0   0.348  -0.0218   0.8644   0.5005
 I4G  HB2   H  HCH2  0   0.186   1.3388  -1.0476   1.1212
 I4G  HB3   H  HCH2  0   0.223   1.1651  -1.5838  -0.5440
 I4G  HG    H  HCH1  0   0.217   2.3190   0.4101  -1.3640
 I4G  HD13  H  HCH3  0   0.225   1.7692   2.0726   0.4067
 I4G  HD11  H  HCH3  0   0.216   2.7030   1.1423   1.5821
 I4G  HD12  H  HCH3  0   0.231   3.5061   1.9285   0.2251
 I4G  HD23  H  HCH3  0   0.225   3.6008  -1.6578  -0.8184
 I4G  HD22  H  HCH3  0   0.228   4.5780  -0.2193  -0.5413
 I4G  HD21  H  HCH3  0   0.215   3.8633  -1.0707   0.8240
 I4G  HA2   H  HCH2  0   0.272  -1.2156  -1.6074  -0.4835
 I4G  HA3   H  HCH2  0   0.245  -1.2009  -1.1687   1.2096
 I4G  HXT   H  HOH1  0   0.483  -4.3327  -0.1892   0.0912

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     single  1.328  0.020  1.328
 I4G  CB   CG    single  1.526  0.020  1.526
 I4G  CB   N     single  1.451  0.020  1.451
 I4G  CG   CD1   single  1.526  0.020  1.526
 I4G  N    CA    single  1.451  0.016  1.451
 I4G  C    O     double  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
 I4G  OXT  HXT   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
 I4G  H2    N    CA    108.89  3.000
 I4G  H2    N    CB    109.51  3.000
 I4G  CA    N    CB    112.28  3.000
 I4G  HB3   CB   HB2   106.20  3.000
 I4G  HB3   CB   CG    108.46  3.000
 I4G  HB2   CB   CG    109.03  3.000
 I4G  HB3   CB   N     107.80  3.000
 I4G  HB2   CB   N     112.53  3.000
 I4G  CG    CB   N     112.54  3.000
 I4G  HG    CG   CD2   108.32  3.000
 I4G  HG    CG   CD1   108.38  3.000
 I4G  CD2   CG   CD1   110.49  3.000
 I4G  HG    CG   CB    107.42  3.000
 I4G  CD1   CG   CB    112.41  3.000
 I4G  CD2   CG   CB    109.68  3.000
 I4G  HD12  CD1  HD11  107.55  3.000
 I4G  HD12  CD1  HD13  106.83  3.000
 I4G  HD11  CD1  HD13  107.91  3.000
 I4G  HD12  CD1  CG    110.72  3.000
 I4G  HD11  CD1  CG    110.98  3.000
 I4G  HD13  CD1  CG    112.61  3.000
 I4G  HD21  CD2  HD22  107.48  3.000
 I4G  HD21  CD2  HD23  107.70  3.000
 I4G  HD22  CD2  HD23  107.58  3.000
 I4G  HD21  CD2  CG    111.18  3.000
 I4G  HD22  CD2  CG    111.12  3.000
 I4G  HD23  CD2  CG    111.58  3.000
 I4G  HA3   CA   HA2   105.49  3.000
 I4G  HA3   CA   C     107.62  3.000
 I4G  HA2   CA   C     108.10  3.000
 I4G  HA3   CA   N     114.32  3.000
 I4G  HA2   CA   N     109.45  3.000
 I4G  C     CA   N     113.30  2.900
 I4G  OXT   C    O     123.56  3.000
 I4G  O     C    CA    120.80  2.100
 I4G  OXT   C    CA    111.33  3.000
 I4G  HXT   OXT  C     110.03  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  CONST_01  HXT   OXT  C   CA   180.00   0.0  0
 I4G  Var_01    CD2   CG   CB  N   -175.19  30.0  3
 I4G  Var_02    OXT   C    CA  N    176.20  30.0  2
 I4G  Var_03    C     CA   N   CB   179.52  30.0  3
 I4G  Var_04    CA    N    CB  CG   176.04  30.0  3
 I4G  Var_05    HD23  CD2  CG  CB    56.84  30.0  3
 I4G  Var_06    HD13  CD1  CG  CB   -61.60  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
 I4G  plan-1  HXT  0.020

