# 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 15:11:40 2012
#
#   Inital geometry file: a 71 line input string
#   Ligand name: (4R)-4-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-L-homoserine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](CS[C@@H](O)C[C@H](N)C(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
HTI        HTI '(4R)-4-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-L-homoserine' L-peptide 29 15 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_HTI
#
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
HTI         N      N   NH2   .         -3.2761    1.3792    0.1229
HTI         CA     C   CH1   .         -2.1477    0.9254   -0.6519
HTI         CB     C   CH2   .         -0.9121    1.8198   -0.4987
HTI         S      S   S2    .         -0.9684    2.9244    0.8819
HTI         CAH    C   CH1   .         -0.1501    2.0842    2.2605
HTI         OAI    O   OH1   .         -0.3762    0.6918    2.2922
HTI         CAJ    C   CH2   .          1.3586    2.2693    2.2727
HTI         CAK    C   CH1   .          1.7470    3.6170    2.9040
HTI         NAL    N   NH2   .          2.8516    4.2415    2.2148
HTI         CAM    C   C     .          2.0239    3.3927    4.3888
HTI         OAN    O   OH1   .          0.9884    3.6933    5.2176
HTI         OAO    O   O     .          3.0599    2.9774    4.9175
HTI         C      C   C     .         -1.7315   -0.5150   -0.3625
HTI         O      O   O     .         -1.8948   -1.1652    0.6759
HTI         OXT    O   OH1   .         -1.1053   -1.1340   -1.3951
HTI        H       H   HNH2  .         -3.0566    1.3912    1.1025
HTI        H2      H   HNH2  .         -4.0719    0.7908   -0.0333
HTI        HA      H   HCH1  .         -2.4580    0.9506   -1.7434
HTI        HB2     H   HCH2  .         -0.8303    2.4834   -1.3973
HTI        HB3     H   HCH2  .         -0.0075    1.1647   -0.4505
HTI        HAH     H   HCH1  .         -0.6243    2.5938    3.1467
HTI        HAI     H   HOH1  .         -1.0758    0.5203    2.9403
HTI        HAJ1    H   HCH2  .          1.7475    2.2117    1.2219
HTI        HAJ2    H   HCH2  .          1.8244    1.4239    2.8448
HTI        HAK     H   HCH1  .          0.8543    4.3155    2.8289
HTI        HAL1    H   HNH2  .          3.1243    5.0858    2.6781
HTI        HAL2    H   HNH2  .          3.6389    3.6243    2.1581
HTI        HAN     H   HOH1  .          1.2445    3.5239    6.1398
HTI        HXT     H   HOH1  .         -0.8726   -2.0416   -1.1365
#
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
HTI   N       CA    single        1.442 0.020
HTI   N      H      single        1.004 0.020
HTI   N      H2     single        1.002 0.020
HTI   CA      CB    single        1.533 0.020
HTI   CA      C     single        1.527 0.020
HTI   CA     HA     single        1.135 0.020
HTI   CB      S     single        1.769 0.020
HTI   CB     HB2    single        1.120 0.020
HTI   CB     HB3    single        1.118 0.020
HTI   S       CAH   single        1.810 0.020
HTI   CAH     OAI   single        1.411 0.020
HTI   CAH     CAJ   single        1.520 0.020
HTI   CAH    HAH    single        1.127 0.020
HTI   OAI    HAI    single        0.969 0.020
HTI   CAJ     CAK   single        1.538 0.020
HTI   CAJ    HAJ1   single        1.122 0.020
HTI   CAJ    HAJ2   single        1.122 0.020
HTI   CAK     NAL   single        1.444 0.020
HTI   CAK     CAM   single        1.527 0.020
HTI   CAK    HAK    single        1.136 0.020
HTI   NAL    HAL1   single        1.001 0.020
HTI   NAL    HAL2   single        1.002 0.020
HTI   CAM     OAN   single        1.360 0.020
HTI   CAM     OAO   double        1.235 0.020
HTI   OAN    HAN    single        0.972 0.020
HTI   C       O     double        1.236 0.020
HTI   C       OXT   single        1.357 0.020
HTI   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
HTI  H2       N      H            109.44 3.000
HTI  H2       N       CA          110.67 3.000
HTI  H        N       CA          110.91 3.000
HTI  HA       CA      C           106.13 3.000
HTI  HA       CA      CB          107.66 3.000
HTI   C       CA      CB          108.16 3.000
HTI  HA       CA      N           107.21 3.000
HTI   C       CA      N           114.10 3.000
HTI   CB      CA      N           113.17 3.000
HTI  HB3      CB     HB2          108.83 3.000
HTI  HB3      CB      S           110.98 3.000
HTI  HB2      CB      S           104.98 3.000
HTI  HB3      CB      CA          108.34 3.000
HTI  HB2      CB      CA          108.93 3.000
HTI   S       CB      CA          114.62 3.000
HTI   CAH     S       CB          106.87 3.000
HTI  HAH      CAH     CAJ         110.87 3.000
HTI  HAH      CAH     OAI         111.17 3.000
HTI   CAJ     CAH     OAI         106.21 3.000
HTI  HAH      CAH     S           101.47 3.000
HTI   CAJ     CAH     S           113.47 3.000
HTI   OAI     CAH     S           113.75 3.000
HTI  HAI      OAI     CAH         107.78 3.000
HTI  HAJ2     CAJ    HAJ1         107.15 3.000
HTI  HAJ2     CAJ     CAK         110.25 3.000
HTI  HAJ1     CAJ     CAK         109.99 3.000
HTI  HAJ2     CAJ     CAH         108.93 3.000
HTI  HAJ1     CAJ     CAH         109.28 3.000
HTI   CAK     CAJ     CAH         111.14 3.000
HTI  HAK      CAK     CAM         107.29 3.000
HTI  HAK      CAK     NAL         107.68 3.000
HTI   CAM     CAK     NAL         112.89 3.000
HTI  HAK      CAK     CAJ         108.25 3.000
HTI   CAM     CAK     CAJ         108.43 3.000
HTI   NAL     CAK     CAJ         112.10 3.000
HTI  HAL2     NAL    HAL1         109.37 3.000
HTI  HAL2     NAL     CAK         111.21 3.000
HTI  HAL1     NAL     CAK         110.63 3.000
HTI   OAO     CAM     OAN         116.88 3.000
HTI   OAO     CAM     CAK         128.15 3.000
HTI   OAN     CAM     CAK         114.96 3.000
HTI  HAN      OAN     CAM         109.82 3.000
HTI   OXT     C       O           117.41 3.000
HTI   OXT     C       CA          114.32 3.000
HTI   O       C       CA          128.28 3.000
HTI  HXT      OXT     C           109.51 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
HTI CONST_01       HXT     OXT     C       CA         -179.99   0.0 0
HTI CONST_02       HAN     OAN     CAM     CAK        -180.00   0.0 0
HTI Var_01        HB2      CB      S       CAH        -147.31  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
HTI chir_01   CA      N       CB      C     negativ
HTI chir_02   CAH     S       OAI     CAJ   negativ
HTI chir_03   CAK     NAL     CAM     CAJ   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
HTI plan-1    CAK 0.020
HTI plan-1    CAM 0.020
HTI plan-1    OAN 0.020
HTI plan-1    OAO 0.020
HTI plan-1    HAN 0.020
HTI plan-2     CA 0.020
HTI plan-2      C 0.020
HTI plan-2      O 0.020
HTI plan-2    OXT 0.020
HTI plan-2    HXT 0.020
