# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 05:24:20 2022
#   Inital geometry file: a 46 line input string
#   Ligand name: [(2~{S})-2-azanylpropyl]carbamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](N)CNC(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
 G2Z  G2Z  '[(2~{S})-2-azanylpropyl]carbamic acid'  ligand  17  8  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G2Z
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
 G2Z  N1   N  NH2    0  -0.792  16.7134  -19.9013  25.9192
 G2Z  C2   C  CH2    0  -0.229  17.0886  -17.4843  25.7049
 G2Z  CA   C  CH1    0  -0.125  17.1501  -18.7014  26.6250
 G2Z  C    C  C      0   0.495  18.0423  -16.5887  23.5950
 G2Z  O    O  O      0  -0.646  17.2634  -15.6157  23.6989
 G2Z  CB   C  CH3    0  -0.659  18.5402  -18.9345  27.2033
 G2Z  O1   O  OC    -1  -0.659  18.9574  -16.7380  22.7541
 G2Z  H1   H  HNH2   0   0.339  16.6359  -20.6651  26.5800
 G2Z  H2   H  HNH2   0   0.338  15.7777  -19.7585  25.5575
 G2Z  H4   H  HCH2   0   0.189  17.4124  -16.6152  26.2950
 G2Z  H5   H  HCH2   0   0.203  16.0383  -17.2991  25.4554
 G2Z  H6   H  HCH1   0   0.201  16.4902  -18.4520  27.4705
 G2Z  H7   H  HCH3   0   0.228  18.5297  -19.7714  27.9042
 G2Z  H8   H  HCH3   0   0.216  19.2736  -19.1683  26.4297
 G2Z  H9   H  HCH3   0   0.221  18.8862  -18.0547  27.7467
 G2Z  H10  H  HNH1   0   0.340  18.6222  -18.2982  24.5464
 G2Z  N2   N  NH1    0  -0.659  17.8543  -17.6491  24.4968

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
 G2Z  O   C    deloc   1.251  0.020  1.251
 G2Z  C   N2   single  1.405  0.020  1.405
 G2Z  N2  C2   single  1.440  0.020  1.440
 G2Z  C2  CA   single  1.527  0.020  1.527
 G2Z  N1  CA   single  1.459  0.020  1.459
 G2Z  CA  CB   single  1.524  0.020  1.524
 G2Z  C   O1   deloc   1.252  0.020  1.252
 G2Z  N1  H1   single  0.890  0.020  1.040
 G2Z  N1  H2   single  0.890  0.020  1.040
 G2Z  C2  H4   single  0.970  0.020  1.090
 G2Z  C2  H5   single  0.970  0.020  1.090
 G2Z  CA  H6   single  0.970  0.020  1.090
 G2Z  CB  H7   single  0.970  0.020  1.090
 G2Z  CB  H8   single  0.970  0.020  1.090
 G2Z  CB  H9   single  0.970  0.020  1.090
 G2Z  N2  H10  single  0.890  0.020  1.040

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
 G2Z  H2   N1  H1  105.57  3.000
 G2Z  H2   N1  CA  109.46  3.000
 G2Z  H1   N1  CA  109.12  3.000
 G2Z  H5   C2  H4  105.73  3.000
 G2Z  H5   C2  N2  109.77  3.000
 G2Z  H4   C2  N2  112.60  3.000
 G2Z  H5   C2  CA  108.10  3.000
 G2Z  H4   C2  CA  107.15  3.000
 G2Z  N2   C2  CA  113.14  3.000
 G2Z  H6   CA  CB  106.86  3.000
 G2Z  H6   CA  C2  104.95  3.000
 G2Z  CB   CA  C2  112.79  3.000
 G2Z  H6   CA  N1  112.23  3.000
 G2Z  CB   CA  N1  109.32  3.000
 G2Z  C2   CA  N1  110.61  3.000
 G2Z  O1   C   N2  116.05  3.000
 G2Z  O1   C   O   127.16  3.000
 G2Z  N2   C   O   116.78  3.000
 G2Z  H9   CB  H8  108.24  3.000
 G2Z  H9   CB  H7  107.56  3.000
 G2Z  H8   CB  H7  107.30  3.000
 G2Z  H9   CB  CA  110.80  3.000
 G2Z  H8   CB  CA  112.14  3.000
 G2Z  H7   CB  CA  110.62  3.000
 G2Z  H10  N2  C   114.60  3.000
 G2Z  H10  N2  C2  115.99  3.000
 G2Z  C    N2  C2  121.56  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
 G2Z  Var_01  O  C   N2  C2   -17.39  30.0  2
 G2Z  Var_02  C  N2  C2  CA  -172.89  30.0  1

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
 G2Z  chir_01  CA  C2  N1  CB  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
 G2Z  plan-1  C   0.020
 G2Z  plan-1  O   0.020
 G2Z  plan-1  O1  0.020
 G2Z  plan-1  N2  0.020

