# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 16:21:38 2016
#
#   Inital geometry file: a 42 line input string
#   Ligand name: N-methyl-D-alanine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: CN[C@H](C)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
33X        33X 'N-methyl-D-alanine       ' ligand 15 7 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_33X
#
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
33X         CM     C   CH3    0    .       2.3663    0.7637    0.6838
33X         CA     C   CH1    0    .       0.5408   -0.7274    0.1521
33X         CB     C   CH3    0    .       0.0469   -1.7674   -0.8468
33X         C      C   C      0    .      -0.6654    0.2067    0.4965
33X         N      N   NH1    0    .       1.7298   -0.0279   -0.3417
33X         O      O   O      0    .      -0.7095    1.3537   -0.0338
33X         HM1    H   HCH3   0    .       1.6757    1.5049    1.1728
33X         HM2    H   HCH3   0    .       2.7687    0.0815    1.4782
33X         HM3    H   HCH3   0    .       3.2250    1.3221    0.2261
33X         HA     H   HCH1   0    .       0.8281   -1.2637    1.1021
33X         HB1    H   HCH3   0    .       0.8243   -2.5425   -1.0488
33X         HB2    H   HCH3   0    .      -0.8577   -2.2602   -0.4155
33X         HB3    H   HCH3   0    .      -0.2362   -1.2871   -1.8136
33X         H      H   HNH1   0    .       1.4221    0.5918   -1.0760
33X         OXT    O   OC    -1    .      -1.5342   -0.2463    1.2924
#
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
33X   O       C     deloc         1.264 0.020     1.264
33X   C       CA    single        1.564 0.020     1.564
33X   CM      N     single        1.443 0.020     1.443
33X   CA      CB    single        1.524 0.020     1.524
33X   CA      N     single        1.465 0.020     1.465
33X   CM      HM1   single        0.970 0.020     1.090
33X   CM      HM2   single        0.970 0.020     1.090
33X   CM      HM3   single        0.970 0.020     1.090
33X   CA      HA    single        0.970 0.020     1.090
33X   CB      HB1   single        0.970 0.020     1.090
33X   CB      HB2   single        0.970 0.020     1.090
33X   CB      HB3   single        0.970 0.020     1.090
33X   N       H     single        0.860 0.020     1.020
33X   C       OXT   deloc         1.262 0.020     1.262
#
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
33X   HM3     CM      HM2         108.48 3.000
33X   HM3     CM      HM1         108.62 3.000
33X   HM2     CM      HM1         108.24 3.000
33X   HM3     CM      N           108.71 3.000
33X   HM2     CM      N           109.13 3.000
33X   HM1     CM      N           113.55 3.000
33X   HA      CA      N           107.70 3.000
33X   HA      CA      C           107.15 3.000
33X   N       CA      C           114.52 3.000
33X   HA      CA      CB          108.06 3.000
33X   N       CA      CB          111.58 3.000
33X   C       CA      CB          107.57 3.000
33X   HB3     CB      HB2         108.60 3.000
33X   HB3     CB      HB1         108.58 3.000
33X   HB2     CB      HB1         109.12 3.000
33X   HB3     CB      CA          110.87 3.000
33X   HB2     CB      CA          108.09 3.000
33X   HB1     CB      CA          111.51 3.000
33X   OXT     C       O           124.46 3.000
33X   OXT     C       CA          117.09 3.000
33X   O       C       CA          118.45 3.000
33X   H       N       CA          106.92 3.000
33X   H       N       CM          108.34 3.000
33X   CA      N       CM          112.35 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
33X Var_01         HM1     CM      N       CA          -55.35  30.0 3
#
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
33X chir_01   CA      C       CB      N     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
33X plan-1     CA 0.020
33X plan-1      C 0.020
33X plan-1      O 0.020
33X plan-1    OXT 0.020
