# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-1137 (Mon Aug 22 05:16:00 2012)
#   - file written: Tue Aug 28 15:32:42 2012
#
#   Inital geometry file: a 46 line input string
#   Ligand name: 4-hydroxy-L-homoserine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC(O)O)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
UN2        UN2 '4-hydroxy-L-homoserine   ' L-peptide 18 9 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_UN2
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
UN2         N      N   NH2   .          1.8877   -1.5479   -0.4865
UN2         CA     C   CH1   .          1.5893   -1.0867    0.8479
UN2         C      C   C     .          2.8021   -1.0811    1.7740
UN2         O      O   O     .          3.7796   -1.8357    1.7562
UN2         CB     C   CH2   .          0.4705   -1.8868    1.5274
UN2         CG     C   CH1   .         -0.8591   -1.6904    0.8024
UN2         OD1    O   OH1   .         -1.8728   -2.5364    1.2914
UN2         OD2    O   OH1   .         -1.3153   -0.3825    1.0762
UN2         OXT    O   OH1   .          2.7841   -0.1167    2.7313
UN2        HN1     H   HNH2  .          2.6297   -1.0091   -0.8880
UN2        HN2     H   HNH2  .          2.1461   -2.5149   -0.4868
UN2        HA      H   HCH1  .          1.2402   -0.0085    0.7704
UN2        HBC1    H   HCH2  .          0.7035   -2.9822    1.5407
UN2        HBC2    H   HCH2  .          0.3749   -1.5271    2.5859
UN2        HGC1    H   HCH1  .         -0.7898   -1.9050   -0.2998
UN2        HD1     H   HOH1  .         -2.0242   -2.3209    2.2197
UN2        HDT     H   HOH1  .         -2.0562   -0.2051    0.4839
UN2        HXT     H   HOH1  .          3.5867   -0.1809    3.2758
#
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
UN2   N       CA    single        1.443 0.020
UN2   N      HN1    single        1.001 0.020
UN2   N      HN2    single        1.001 0.020
UN2   CA      C     single        1.526 0.020
UN2   CA      CB    single        1.534 0.020
UN2   CA     HA     single        1.136 0.020
UN2   C       O     double        1.235 0.020
UN2   C       OXT   single        1.359 0.020
UN2   CB      CG    single        1.527 0.020
UN2   CB     HBC1   single        1.120 0.020
UN2   CB     HBC2   single        1.122 0.020
UN2   CG      OD1   single        1.408 0.020
UN2   CG      OD2   single        1.412 0.020
UN2   CG     HGC1   single        1.125 0.020
UN2   OD1    HD1    single        0.965 0.020
UN2   OD2    HDT    single        0.965 0.020
UN2   OXT    HXT    single        0.972 0.020
#
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
UN2  HN2      N      HN1          109.18 3.000
UN2  HN2      N       CA          111.25 3.000
UN2  HN1      N       CA          110.62 3.000
UN2  HA       CA      CB          107.53 3.000
UN2  HA       CA      C           106.39 3.000
UN2   CB      CA      C           108.22 3.000
UN2  HA       CA      N           107.69 3.000
UN2   CB      CA      N           113.19 3.000
UN2   C       CA      N           113.45 3.000
UN2   OXT     C       O           117.02 3.000
UN2   OXT     C       CA          114.81 3.000
UN2   O       C       CA          128.18 3.000
UN2  HBC2     CB     HBC1         108.67 3.000
UN2  HBC2     CB      CG          109.42 3.000
UN2  HBC1     CB      CG          108.21 3.000
UN2  HBC2     CB      CA          108.23 3.000
UN2  HBC1     CB      CA          111.32 3.000
UN2   CG      CB      CA          110.95 3.000
UN2  HGC1     CG      OD2         112.75 3.000
UN2  HGC1     CG      OD1         105.66 3.000
UN2   OD2     CG      OD1         104.87 3.000
UN2  HGC1     CG      CB          112.77 3.000
UN2   OD2     CG      CB          107.96 3.000
UN2   OD1     CG      CB          112.62 3.000
UN2  HD1      OD1     CG          108.23 3.000
UN2  HDT      OD2     CG          107.41 3.000
UN2  HXT      OXT     C           109.68 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
UN2 CONST_01       HXT     OXT     C       CA          180.00   0.0 0
UN2 Var_01         OD1     CG      CB      CA          172.52  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
UN2 chir_01   CA      N       C       CB    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
UN2 plan-1     CA 0.020
UN2 plan-1      C 0.020
UN2 plan-1      O 0.020
UN2 plan-1    OXT 0.020
UN2 plan-1    HXT 0.020
