# 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 15:04:21 2012
#
#   Inital geometry file: a 63 line input string
#   Ligand name: S-butanoyl-L-cysteine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: CCCC(=O)SC[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
CY4        CY4 'S-butanoyl-L-cysteine    ' L-peptide 25 12 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_CY4
#
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
CY4         O      O   O     .          6.5735   -2.7617    2.7408
CY4         C      C   C     .          6.5333   -2.2532    3.8644
CY4         CA     C   CH1   .          6.6846   -0.7832    4.2490
CY4         N      N   NH2   .          7.4921   -0.0169    3.3324
CY4         CB     C   CH2   .          5.3005   -0.1775    4.4904
CY4         SG     S   S2    .          4.3772    0.1528    3.0164
CY4         CA1    C   C     .          3.1408   -1.0544    2.9491
CY4         CA2    C   CH2   .          2.2799   -0.8086    1.7468
CY4         OA1    O   O     .          3.0696   -2.0672    3.6487
CY4         CA3    C   CH2   .          0.8116   -0.7583    2.1208
CY4         CA4    C   CH3   .         -0.0551   -0.6284    0.8949
CY4         OXT    O   OH1   .          6.3288   -3.0844    4.9199
CY4        HA      H   HCH1  .          7.2267   -0.7879    5.2473
CY4        H       H   HNH2  .          6.9827    0.1999    2.4948
CY4        H2      H   HNH2  .          8.3264   -0.5179    3.0937
CY4        HB2     H   HCH2  .          5.4282    0.8120    4.9993
CY4        HB3     H   HCH2  .          4.7207   -0.8572    5.1674
CY4        HA22    H   HCH2  .          2.5807    0.1495    1.2420
CY4        HA23    H   HCH2  .          2.4576   -1.6477    1.0188
CY4        HA32    H   HCH2  .          0.5435   -1.6917    2.6848
CY4        HA33    H   HCH2  .          0.6295    0.1103    2.8074
CY4        HA41    H   HCH3  .         -1.1316   -0.5824    1.1896
CY4        HA42    H   HCH3  .          0.1960    0.3011    0.3287
CY4        HA43    H   HCH3  .          0.0872   -1.5030    0.2148
CY4        HXT     H   HOH1  .          6.2415   -4.0001    4.6060
#
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
CY4   O       C     double        1.234 0.020
CY4   C       CA    single        1.527 0.020
CY4   C       OXT   single        1.359 0.020
CY4   CA      N     single        1.442 0.020
CY4   CA      CB    single        1.530 0.020
CY4   CA     HA     single        1.136 0.020
CY4   N      H      single        1.004 0.020
CY4   N      H2     single        1.002 0.020
CY4   CB      SG    single        1.770 0.020
CY4   CB     HB2    single        1.120 0.020
CY4   CB     HB3    single        1.121 0.020
CY4   SG      CA1   single        1.729 0.020
CY4   CA1     CA2   single        1.499 0.020
CY4   CA1     OA1   double        1.233 0.020
CY4   CA2     CA3   single        1.516 0.020
CY4   CA2    HA22   single        1.124 0.020
CY4   CA2    HA23   single        1.125 0.020
CY4   CA3     CA4   single        1.507 0.020
CY4   CA3    HA32   single        1.123 0.020
CY4   CA3    HA33   single        1.122 0.020
CY4   CA4    HA41   single        1.117 0.020
CY4   CA4    HA42   single        1.117 0.020
CY4   CA4    HA43   single        1.117 0.020
CY4   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
CY4   OXT     C       CA          114.08 3.000
CY4   OXT     C       O           117.39 3.000
CY4   CA      C       O           128.52 3.000
CY4  HA       CA      CB          107.14 3.000
CY4  HA       CA      N           107.07 3.000
CY4   CB      CA      N           113.36 3.000
CY4  HA       CA      C           105.34 3.000
CY4   CB      CA      C           109.34 3.000
CY4   N       CA      C           114.01 3.000
CY4  H2       N      H            109.37 3.000
CY4  H2       N       CA          110.61 3.000
CY4  H        N       CA          111.16 3.000
CY4  HB3      CB     HB2          108.68 3.000
CY4  HB3      CB      SG          110.26 3.000
CY4  HB2      CB      SG          105.84 3.000
CY4  HB3      CB      CA          108.85 3.000
CY4  HB2      CB      CA          108.55 3.000
CY4   SG      CB      CA          114.47 3.000
CY4   CA1     SG      CB          105.96 3.000
CY4   OA1     CA1     CA2         123.82 3.000
CY4   OA1     CA1     SG          126.34 3.000
CY4   CA2     CA1     SG          109.11 3.000
CY4  HA23     CA2    HA22         107.63 3.000
CY4  HA23     CA2     CA3         109.72 3.000
CY4  HA22     CA2     CA3         109.98 3.000
CY4  HA23     CA2     CA1         107.82 3.000
CY4  HA22     CA2     CA1         110.26 3.000
CY4   CA3     CA2     CA1         111.34 3.000
CY4  HA33     CA3    HA32         107.30 3.000
CY4  HA33     CA3     CA4         109.74 3.000
CY4  HA32     CA3     CA4         110.05 3.000
CY4  HA33     CA3     CA2         109.50 3.000
CY4  HA32     CA3     CA2         109.12 3.000
CY4   CA4     CA3     CA2         111.05 3.000
CY4  HA43     CA4    HA42         108.32 3.000
CY4  HA43     CA4    HA41         108.40 3.000
CY4  HA42     CA4    HA41         108.43 3.000
CY4  HA43     CA4     CA3         110.76 3.000
CY4  HA42     CA4     CA3         110.78 3.000
CY4  HA41     CA4     CA3         110.07 3.000
CY4  HXT      OXT     C           109.81 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
CY4 CONST_01       HXT     OXT     C       O            -0.00   0.0 0
CY4 Var_01         CA2     CA1     SG      CB          177.90  30.0 3
CY4 Var_02         CA3     CA2     CA1     SG         -127.89  30.0 3
CY4 Var_03         CA4     CA3     CA2     CA1        -175.18  30.0 3
CY4 Var_04        HB2      CB      SG      CA1        -133.86  30.0 1
CY4 Var_05        HA41     CA4     CA3     CA2        -179.43  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
CY4 chir_01   CA      C       N       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
CY4 plan-1      O 0.020
CY4 plan-1      C 0.020
CY4 plan-1     CA 0.020
CY4 plan-1    OXT 0.020
CY4 plan-1    HXT 0.020
