# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 15:27:40 2022
#   Inital geometry file: a 48 line input string
#   Ligand name: 4-imino-L-homoserine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC(O)=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
 41Q  41Q  '4-imino-L-homoserine     '  L-peptide  16  9  .  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_41Q
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
 41Q  N     N  NH2    0  -0.780   -7.6528   7.9792  22.9141
 41Q  CA    C  CH1    0  -0.244   -8.2104   9.3104  22.7485
 41Q  C     C  C      0   0.464   -9.5315   9.5541  23.5148
 41Q  O     O  O      0  -0.625  -10.1402  10.6396  23.2458
 41Q  CB    C  CH2    0  -0.557   -8.3516   9.6055  21.2414
 41Q  CG    C  C      0   0.409   -8.2472  11.0606  20.8448
 41Q  ND2   N  N      0  -0.682   -7.4706  11.3872  19.8878
 41Q  OD1   O  OH1    0  -0.648   -8.9900  11.9159  21.5181
 41Q  OXT   O  OC    -1  -0.539   -9.9141   8.7250  24.3381
 41Q  H     H  HNH2   0   0.339   -7.5915   7.7745  23.9038
 41Q  H1    H  HNH2   0   0.332   -8.3145   7.3000  22.5541
 41Q  HA    H  HCH1   0   0.247   -7.4764  10.0137  23.1645
 41Q  HB2   H  HCH2   0   0.255   -9.3031   9.2045  20.8733
 41Q  HB1   H  HCH2   0   0.249   -7.5648   9.0698  20.7137
 41Q  HD21  H  H      0   0.305   -7.5246  12.3902  19.7236
 41Q  HD11  H  HOH1   0   0.474   -9.5177  11.4064  22.2773

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
 41Q  ND2  CG    double  1.275  0.020  1.275
 41Q  CG   CB    single  1.512  0.020  1.512
 41Q  CG   OD1   single  1.318  0.020  1.318
 41Q  CB   CA    single  1.530  0.020  1.530
 41Q  O    C     deloc   1.231  0.020  1.231
 41Q  CA   N     single  1.458  0.019  1.458
 41Q  CA   C     single  1.525  0.021  1.525
 41Q  C    OXT   deloc   1.229  0.020  1.229
 41Q  N    H     single  0.860  0.020  0.860
 41Q  N    H1    single  0.890  0.020  1.040
 41Q  CA   HA    single  0.970  0.020  0.970
 41Q  CB   HB2   single  0.970  0.020  1.090
 41Q  CB   HB1   single  0.970  0.020  1.090
 41Q  ND2  HD21  single  0.890  0.020  1.040
 41Q  OD1  HD11  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
 41Q  H1    N    H    104.54  3.000
 41Q  H1    N    CA   108.83  3.000
 41Q  H     N    CA   114.00  3.000
 41Q  HA    CA   CB   109.00  3.000
 41Q  HA    CA   C    109.00  3.000
 41Q  CB    CA   C    110.10  1.900
 41Q  HA    CA   N    110.00  3.000
 41Q  C     CA   N    111.00  2.800
 41Q  CB    CA   N    110.50  1.700
 41Q  OXT   C    O    124.59  3.000
 41Q  OXT   C    CA   119.43  3.000
 41Q  O     C    CA   120.80  1.700
 41Q  HB1   CB   HB2  106.54  3.000
 41Q  HB1   CB   CG   107.26  3.000
 41Q  HB2   CB   CG   108.91  3.000
 41Q  HB1   CB   CA   108.27  3.000
 41Q  HB2   CB   CA   109.73  3.000
 41Q  CG    CB   CA   115.73  3.000
 41Q  OD1   CG   ND2  124.09  3.000
 41Q  OD1   CG   CB   116.86  3.000
 41Q  ND2   CG   CB   119.04  3.000
 41Q  HD21  ND2  CG   109.95  3.000
 41Q  HD11  OD1  CG   109.63  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
 41Q  Var_01  ND2  CG  CB  CA  130.93  30.0  2

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
 41Q  chir_01  CA  CB  N  C  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
 41Q  plan-1  CA    0.020
 41Q  plan-1  C     0.020
 41Q  plan-1  O     0.020
 41Q  plan-1  OXT   0.020
 41Q  plan-2  CB    0.020
 41Q  plan-2  CG    0.020
 41Q  plan-2  ND2   0.020
 41Q  plan-2  OD1   0.020
 41Q  plan-2  HD21  0.020

