# 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 15:27:22 2012
#
#   Inital geometry file: a 54 line input string
#   Ligand name: S-(2-aminoethyl)-L-cysteine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: NCCSC[C@H](N)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
SLZ        SLZ 'S-(2-aminoethyl)-L-cysteine' L-peptide 22 10 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_SLZ
#
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
SLZ         N      N   NH2   .          1.7142    0.3214   -1.5680
SLZ         CA     C   CH1   .          0.4113   -0.3036   -1.5656
SLZ         CB     C   CH2   .         -0.4909   -0.0050   -0.3602
SLZ         SG     S   S2    .          0.3187   -0.5947    1.0955
SLZ         CD     C   CH2   .         -0.4592    0.3831    2.3520
SLZ         CE     C   CH2   .         -0.0076   -0.1942    3.6870
SLZ         NZ     N   NH2   .         -0.5185    0.5465    4.8163
SLZ         C      C   C     .         -0.3714    0.1135   -2.8024
SLZ         O      O   O     .         -0.5565    1.2451   -3.2530
SLZ         OXT    O   OH1   .         -0.9254   -0.9310   -3.4724
SLZ        H       H   HNH2  .          2.1942    0.1103   -0.7129
SLZ        H2      H   HNH2  .          1.6392    1.3142   -1.6803
SLZ        HA      H   HCH1  .          0.5787   -1.4241   -1.6157
SLZ        HB2     H   HCH2  .         -1.4678   -0.5298   -0.4947
SLZ        HB3     H   HCH2  .         -0.6973    1.0899   -0.2821
SLZ        HD2     H   HCH2  .         -1.5710    0.3331    2.2562
SLZ        HD3     H   HCH2  .         -0.1544    1.4529    2.2496
SLZ        HE2     H   HCH2  .          1.1230   -0.2500    3.6788
SLZ        HE3     H   HCH2  .         -0.3932   -1.2517    3.7740
SLZ        HZ1     H   HNH2  .         -0.2059    0.1326    5.6713
SLZ        HZ2     H   HNH2  .         -0.2264    1.5023    4.7840
SLZ        HXT     H   HOH1  .         -1.4096   -0.6020   -4.2483
#
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
SLZ   N       CA    single        1.445 0.020
SLZ   N      H      single        1.003 0.020
SLZ   N      H2     single        1.002 0.020
SLZ   CA      CB    single        1.535 0.020
SLZ   CA      C     single        1.522 0.020
SLZ   CA     HA     single        1.134 0.020
SLZ   CB      SG    single        1.767 0.020
SLZ   CB     HB2    single        1.117 0.020
SLZ   CB     HB3    single        1.117 0.020
SLZ   SG      CD    single        1.772 0.020
SLZ   CD      CE    single        1.523 0.020
SLZ   CD     HD2    single        1.117 0.020
SLZ   CD     HD3    single        1.117 0.020
SLZ   CE      NZ    single        1.444 0.020
SLZ   CE     HE2    single        1.132 0.020
SLZ   CE     HE3    single        1.129 0.020
SLZ   NZ     HZ1    single        1.000 0.020
SLZ   NZ     HZ2    single        1.000 0.020
SLZ   C       O     double        1.232 0.020
SLZ   C       OXT   single        1.359 0.020
SLZ   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
SLZ  H2       N      H            109.87 3.000
SLZ  H2       N       CA          111.18 3.000
SLZ  H        N       CA          109.82 3.000
SLZ  HA       CA      C           108.11 3.000
SLZ  HA       CA      CB          108.28 3.000
SLZ   C       CA      CB          106.41 3.000
SLZ  HA       CA      N           107.11 3.000
SLZ   C       CA      N           110.11 3.000
SLZ   CB      CA      N           116.56 3.000
SLZ  HB3      CB     HB2          107.90 3.000
SLZ  HB3      CB      SG          110.74 3.000
SLZ  HB2      CB      SG          110.07 3.000
SLZ  HB3      CB      CA          110.74 3.000
SLZ  HB2      CB      CA          109.15 3.000
SLZ   SG      CB      CA          108.22 3.000
SLZ   CD      SG      CB          101.47 3.000
SLZ  HD3      CD     HD2          107.86 3.000
SLZ  HD3      CD      CE          111.25 3.000
SLZ  HD2      CD      CE          110.69 3.000
SLZ  HD3      CD      SG          110.10 3.000
SLZ  HD2      CD      SG          110.58 3.000
SLZ   CE      CD      SG          106.39 3.000
SLZ  HE3      CE     HE2          107.19 3.000
SLZ  HE3      CE      NZ          107.42 3.000
SLZ  HE2      CE      NZ          112.60 3.000
SLZ  HE3      CE      CD          108.75 3.000
SLZ  HE2      CE      CD          107.97 3.000
SLZ   NZ      CE      CD          112.72 3.000
SLZ  HZ2      NZ     HZ1          109.39 3.000
SLZ  HZ2      NZ      CE          111.20 3.000
SLZ  HZ1      NZ      CE          110.23 3.000
SLZ   OXT     C       O           117.67 3.000
SLZ   OXT     C       CA          113.55 3.000
SLZ   O       C       CA          128.77 3.000
SLZ  HXT      OXT     C           109.66 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
SLZ CONST_01       HXT     OXT     C       CA          180.00   0.0 0
SLZ Var_01         CE      CD      SG      CB          170.91  30.0 3
SLZ Var_02         NZ      CE      CD      SG          177.33  30.0 3
SLZ Var_03        HB2      CB      SG      CD          -83.29  30.0 1
SLZ Var_04        HZ1      NZ      CE      CD          179.57  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
SLZ chir_01   CA      N       CB      C     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
SLZ plan-1     CA 0.020
SLZ plan-1      C 0.020
SLZ plan-1      O 0.020
SLZ plan-1    OXT 0.020
SLZ plan-1    HXT 0.020
