# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 26 20:48:55 2016
#
#   Inital geometry file: a 36 line input string
#   Ligand name: N-methylglycine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: 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
SAR        SAR 'N-methylglycine          ' ligand 12 6 .
2016-04-26 2016-04-26
;
CIF prepared directly in eLBOW
;
#
data_comp_SAR
#
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
SAR         N      N   NH1    0    .       1.5595   -0.0777   -0.6753
SAR         CA     C   CH2    0    .       0.3297    0.6798   -0.5163
SAR         C      C   C      0    .      -0.7083    0.1009    0.4789
SAR         O      O   O      0    .      -0.5967   -1.1089    0.8335
SAR         CN     C   CH3    0    .       2.5135    0.1586    0.3809
SAR         OXT    O   OC    -1    .      -1.6251    0.8761    0.8713
SAR         H      H   HNH1   0    .       1.3100   -1.0566   -0.6644
SAR         HA2    H   HCH2   0    .       0.5676    1.7336   -0.2115
SAR         HA3    H   HCH2   0    .      -0.1615    0.7145   -1.5278
SAR         HN1    H   HCH3   0    .       2.8432    1.2305    0.3459
SAR         HN2    H   HCH3   0    .       2.1125   -0.0497    1.4104
SAR         HN3    H   HCH3   0    .       3.4102   -0.4945    0.2118
#
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
SAR   N       CA    single        1.453 0.020     1.453
SAR   N       CN    single        1.443 0.020     1.443
SAR   N       H     single        0.860 0.020     1.020
SAR   CA      C     single        1.550 0.020     1.550
SAR   CA      HA2   single        0.970 0.020     1.090
SAR   CA      HA3   single        0.970 0.020     1.090
SAR   C       O     deloc         1.266 0.020     1.266
SAR   C       OXT   deloc         1.263 0.020     1.263
SAR   CN      HN1   single        0.970 0.020     1.090
SAR   CN      HN2   single        0.970 0.020     1.090
SAR   CN      HN3   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
SAR   H       N       CN          108.31 3.000
SAR   H       N       CA          107.15 3.000
SAR   CN      N       CA          113.21 3.000
SAR   HA3     CA      HA2         107.93 3.000
SAR   HA3     CA      C           107.24 3.000
SAR   HA2     CA      C           108.55 3.000
SAR   HA3     CA      N           106.69 3.000
SAR   HA2     CA      N           109.86 3.000
SAR   C       CA      N           116.25 3.000
SAR   OXT     C       O           124.30 3.000
SAR   OXT     C       CA          117.14 3.000
SAR   O       C       CA          118.55 3.000
SAR   HN3     CN      HN2         108.37 3.000
SAR   HN3     CN      HN1         108.45 3.000
SAR   HN2     CN      HN1         108.08 3.000
SAR   HN3     CN      N           108.83 3.000
SAR   HN2     CN      N           113.84 3.000
SAR   HN1     CN      N           109.14 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
SAR Var_01         O       C       CA      N           -16.96  30.0 3
SAR Var_02         CN      N       CA      C           -80.20  30.0 1
SAR Var_03         HN1     CN      N       CA          -64.40  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
SAR plan-1     CA 0.020
SAR plan-1      C 0.020
SAR plan-1      O 0.020
SAR plan-1    OXT 0.020
