# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 10:04:10 2022
#   Inital geometry file: a 48 line input string
#   Ligand name: N-(1-methylethyl)glycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)NCC(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
 IPG  IPG  'N-(1-methylethyl)glycine '  L-peptide  18  8  .  2012-08-28  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IPG
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
 IPG  N     N  NH1    0  -0.602  -17.1862  22.8793  4.0493
 IPG  CA    C  CH2    0  -0.423  -18.5931  22.5476  3.9047
 IPG  C     C  C      0   0.390  -18.8737  21.3279  2.9948
 IPG  O     O  O      0  -0.601  -17.8962  20.7944  2.4316
 IPG  CN    C  CH1    0  -0.105  -16.7666  24.1841  3.5485
 IPG  CG1   C  CH3    0  -0.661  -17.0474  24.4185  2.0608
 IPG  CG2   C  CH3    0  -0.647  -17.3469  25.3095  4.3967
 IPG  OXT   O  OC    -1  -0.615  -20.0691  20.9867  2.9097
 IPG  H     H  HNH1   0   0.329  -16.6802  22.1664  3.5348
 IPG  HA1   H  HCH2   0   0.209  -19.0462  22.3402  4.8827
 IPG  HA2   H  HCH2   0   0.214  -19.1725  23.3849  3.4996
 IPG  HCN   H  HCH1   0   0.210  -15.6791  24.2114  3.6780
 IPG  HG11  H  HCH3   0   0.216  -16.6290  25.3709  1.7302
 IPG  HG12  H  HCH3   0   0.218  -16.6015  23.6306  1.4511
 IPG  HG13  H  HCH3   0   0.213  -18.1181  24.4410  1.8468
 IPG  HG21  H  HCH3   0   0.220  -16.9398  26.2739  4.0897
 IPG  HG22  H  HCH3   0   0.214  -18.4329  25.3697  4.2993
 IPG  HG23  H  HCH3   0   0.220  -17.1125  25.1638  5.4519

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
 IPG  N    CA    single  1.451  0.016  1.451
 IPG  N    CN    single  1.459  0.020  1.459
 IPG  N    H     single  0.860  0.020  0.860
 IPG  CA   C     single  1.516  0.018  1.516
 IPG  CA   HA1   single  0.970  0.020  1.090
 IPG  CA   HA2   single  0.970  0.020  1.090
 IPG  C    O     deloc   1.231  0.020  1.231
 IPG  C    OXT   deloc   1.246  0.020  1.246
 IPG  CN   CG1   single  1.532  0.020  1.532
 IPG  CN   CG2   single  1.524  0.020  1.524
 IPG  CN   HCN   single  0.970  0.020  1.090
 IPG  CG1  HG11  single  0.970  0.020  1.090
 IPG  CG1  HG12  single  0.970  0.020  1.090
 IPG  CG1  HG13  single  0.970  0.020  1.090
 IPG  CG2  HG21  single  0.970  0.020  1.090
 IPG  CG2  HG22  single  0.970  0.020  1.090
 IPG  CG2  HG23  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
 IPG  H     N    CN    108.11  3.000
 IPG  H     N    CA    114.00  3.000
 IPG  CN    N    CA    116.65  3.000
 IPG  HA2   CA   HA1   104.80  3.000
 IPG  HA2   CA   C     106.80  3.000
 IPG  HA1   CA   C     107.46  3.000
 IPG  HA2   CA   N     111.99  3.000
 IPG  HA1   CA   N     110.74  3.000
 IPG  C     CA   N     113.30  2.900
 IPG  OXT   C    O     127.12  3.000
 IPG  OXT   C    CA    115.47  3.000
 IPG  O     C    CA    120.80  2.100
 IPG  HCN   CN   CG2   107.09  3.000
 IPG  HCN   CN   CG1   107.04  3.000
 IPG  CG2   CN   CG1   110.96  3.000
 IPG  HCN   CN   N     105.50  3.000
 IPG  CG2   CN   N     111.08  3.000
 IPG  CG1   CN   N     114.67  3.000
 IPG  HG13  CG1  HG12  107.82  3.000
 IPG  HG13  CG1  HG11  107.36  3.000
 IPG  HG12  CG1  HG11  107.70  3.000
 IPG  HG13  CG1  CN    111.92  3.000
 IPG  HG12  CG1  CN    110.92  3.000
 IPG  HG11  CG1  CN    110.94  3.000
 IPG  HG23  CG2  HG22  107.90  3.000
 IPG  HG23  CG2  HG21  108.07  3.000
 IPG  HG22  CG2  HG21  107.29  3.000
 IPG  HG23  CG2  CN    110.98  3.000
 IPG  HG22  CG2  CN    111.70  3.000
 IPG  HG21  CG2  CN    110.74  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
 IPG  Var_01  O     C    CA  N     -3.29  30.0  3
 IPG  Var_02  CG1   CN   N   CA   -58.32  30.0  3
 IPG  Var_03  CN    N    CA  C    117.00  30.0  1
 IPG  Var_04  HG11  CG1  CN  N   -174.79  30.0  3
 IPG  Var_05  HG21  CG2  CN  N    173.50  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
 IPG  plan-1  CA   0.020
 IPG  plan-1  C    0.020
 IPG  plan-1  O    0.020
 IPG  plan-1  OXT  0.020

