# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 17:38:39 2016
#
#   Inital geometry file: a 38 line input string
#   Ligand name: D-serine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@H](CO)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
DSN        DSN 'D-serine                 ' ligand 13 7 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_DSN
#
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
DSN         N      N   NH2    0    .      -0.6533   -0.9942    0.7601
DSN         CA     C   CH1    0    .      -0.3561   -2.0777   -0.1670
DSN         C      C   C      0    .      -1.0973   -1.9745   -1.5367
DSN         O      O   O      0    .      -1.9691   -1.0731   -1.6833
DSN         OXT    O   OC    -1    .      -0.7913   -2.8186   -2.4294
DSN         CB     C   CH2    0    .       1.1524   -2.2230   -0.4246
DSN         OG     O   OH1    0    .       1.4735   -3.4946   -0.9472
DSN         H      H   HNH2   0    .      -1.6495   -0.8473    0.7341
DSN         H2     H   HNH2   0    .      -0.2372   -0.1510    0.4045
DSN         HA     H   HCH1   0    .      -0.7147   -3.0319    0.3178
DSN         HB2    H   HCH2   0    .       1.7439   -2.1471    0.5275
DSN         HB3    H   HCH2   0    .       1.4954   -1.4258   -1.1381
DSN         HG     H   HOH1   0    .       0.8616   -3.6639   -1.6851
#
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
DSN   N       CA    single        1.457 0.020     1.457
DSN   N       H     single        0.860 0.020     1.020
DSN   N       H2    single        0.890 0.020     1.040
DSN   CA      C     single        1.561 0.020     1.561
DSN   CA      CB    single        1.537 0.020     1.537
DSN   CA      HA    single        0.970 0.020     1.090
DSN   C       O     deloc         1.263 0.020     1.263
DSN   C       OXT   deloc         1.266 0.020     1.266
DSN   CB      OG    single        1.412 0.020     1.412
DSN   CB      HB2   single        0.970 0.020     1.090
DSN   CB      HB3   single        0.970 0.020     1.090
DSN   OG      HG    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
DSN   H2      N       H           106.13 3.000
DSN   H2      N       CA          108.32 3.000
DSN   H       N       CA          107.09 3.000
DSN   HA      CA      CB          107.69 3.000
DSN   HA      CA      C           106.38 3.000
DSN   CB      CA      C           108.98 3.000
DSN   HA      CA      N           106.89 3.000
DSN   CB      CA      N           112.16 3.000
DSN   C       CA      N           114.36 3.000
DSN   OXT     C       O           124.13 3.000
DSN   OXT     C       CA          117.38 3.000
DSN   O       C       CA          118.49 3.000
DSN   HB3     CB      HB2         109.24 3.000
DSN   HB3     CB      OG          109.55 3.000
DSN   HB2     CB      OG          104.77 3.000
DSN   HB3     CB      CA          109.81 3.000
DSN   HB2     CB      CA          111.61 3.000
DSN   OG      CB      CA          111.74 3.000
DSN   HG      OG      CB          107.12 3.000
#
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
DSN chir_01   CA      N       C       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
DSN plan-1     CA 0.020
DSN plan-1      C 0.020
DSN plan-1      O 0.020
DSN plan-1    OXT 0.020
