# 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 14:40:35 2012
#
#   Inital geometry file: a 83 line input string
#   Ligand name: S-[(2S)-2-phenylpropanoyl]-L-cysteine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: C[C@H](C(=O)SC[C@H](N)C(O)=O)c1ccccc1
#
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
07O        07O 'S-[(2S)-2-phenylpropanoyl]-L-cysteine' L-peptide 32 17 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_07O
#
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
07O         N      N   NH2   .          3.3926    1.3502   -0.2871
07O         CA     C   CH1   .          3.2533    0.1211    0.4579
07O         CB     C   CH2   .          1.9307   -0.6401    0.2922
07O         SG     S   S2    .          0.5756    0.3168    0.8962
07O         CD     C   C     .         -0.4094    0.6550   -0.4833
07O         OD     O   O     .         -0.0532    0.5899   -1.6610
07O         C1     C   CH1   .         -1.6946    1.3118   -0.0251
07O         C1A    C   CH3   .         -2.0138    2.4943   -0.9241
07O         C2     C   CR6   .         -2.8177    0.3214   -0.0125
07O         C3     C   CR16  .         -3.1337   -0.4187   -1.1585
07O         C4     C   CR16  .         -4.1812   -1.3368   -1.1327
07O         C5     C   CR16  .         -4.9206   -1.5235    0.0355
07O         C6     C   CR16  .         -4.6098   -0.7891    1.1790
07O         C7     C   CR16  .         -3.5625    0.1308    1.1579
07O         C      C   C     .          4.3601   -0.8528    0.0795
07O         O      O   O     .          4.7473   -1.1916   -1.0399
07O        H1      H   HNH2  .          3.4893    1.1746   -1.2689
07O        H2      H   HNH2  .          2.6060    1.9460   -0.1187
07O        H4      H   HCH1  .          3.3778    0.3808    1.5547
07O        H5      H   HCH2  .          1.7656   -0.9225   -0.7788
07O        H6      H   HCH2  .          1.9755   -1.5796    0.8984
07O        H7      H   HCH1  .         -1.5362    1.6970    1.0264
07O        H8      H   HCH3  .         -1.2045    3.2597   -0.8579
07O        H9      H   HCH3  .         -2.1065    2.1598   -1.9858
07O        H10     H   HCH3  .         -2.9770    2.9605   -0.6072
07O        H11     H   HCR6  .         -2.5477   -0.2688   -2.0797
07O        H12     H   HCR6  .         -4.4238   -1.9146   -2.0367
07O        H13     H   HCR6  .         -5.7474   -2.2488    0.0543
07O        H14     H   HCR6  .         -5.1910   -0.9341    2.1016
07O        H15     H   HCR6  .         -3.3236    0.7062    2.0644
07O         OXT    O   OH1   .          4.9828   -1.4033    1.1560
07O        HXT     H   HOH1  .          5.6766   -2.0138    0.8548
#
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
07O   C4      C3    aromatic      1.393 0.020
07O   C4      C5    aromatic      1.395 0.020
07O   C3      C2    aromatic      1.400 0.020
07O   C5      C6    aromatic      1.394 0.020
07O   C1A     C1    single        1.519 0.020
07O   C2      C1    single        1.497 0.020
07O   C2      C7    aromatic      1.400 0.020
07O   C1      CD    single        1.514 0.020
07O   C6      C7    aromatic      1.394 0.020
07O   CD      OD    double        1.232 0.020
07O   CD      SG    single        1.728 0.020
07O   SG      CB    single        1.765 0.020
07O   CB      CA    single        1.535 0.020
07O   N       CA    single        1.444 0.020
07O   CA      C     single        1.522 0.020
07O   C       O     double        1.232 0.020
07O   N      H1     single        1.002 0.020
07O   N      H2     single        1.001 0.020
07O   CA     H4     single        1.134 0.020
07O   CB     H5     single        1.120 0.020
07O   CB     H6     single        1.119 0.020
07O   C1     H7     single        1.131 0.020
07O   C1A    H8     single        1.116 0.020
07O   C1A    H9     single        1.117 0.020
07O   C1A    H10    single        1.116 0.020
07O   C3     H11    single        1.102 0.020
07O   C4     H12    single        1.100 0.020
07O   C5     H13    single        1.100 0.020
07O   C6     H14    single        1.100 0.020
07O   C7     H15    single        1.100 0.020
07O   C       OXT   single        1.360 0.020
07O   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
07O  H2       N      H1           110.18 3.000
07O  H2       N       CA          110.12 3.000
07O  H1       N       CA          111.45 3.000
07O  H4       CA      C           107.89 3.000
07O  H4       CA      CB          108.22 3.000
07O   C       CA      CB          106.41 3.000
07O  H4       CA      N           107.07 3.000
07O   C       CA      N           110.26 3.000
07O   CB      CA      N           116.71 3.000
07O  H6       CB     H5           108.20 3.000
07O  H6       CB      SG          107.49 3.000
07O  H5       CB      SG          110.53 3.000
07O  H6       CB      CA          108.87 3.000
07O  H5       CB      CA          110.81 3.000
07O   SG      CB      CA          110.83 3.000
07O   CD      SG      CB          105.69 3.000
07O   C1      CD      OD          123.89 3.000
07O   OD      CD      SG          126.00 3.000
07O   C1      CD      SG          109.09 3.000
07O  H7       C1      C2          108.81 3.000
07O  H7       C1      C1A         108.33 3.000
07O   C2      C1      C1A         111.23 3.000
07O  H7       C1      CD          108.07 3.000
07O   C2      C1      CD          110.63 3.000
07O   C1A     C1      CD          109.69 3.000
07O  H10      C1A    H9           108.87 3.000
07O  H10      C1A    H8           108.82 3.000
07O  H9       C1A    H8           108.78 3.000
07O  H10      C1A     C1          109.79 3.000
07O  H9       C1A     C1          110.29 3.000
07O  H8       C1A     C1          110.26 3.000
07O   C7      C2      C3          119.47 3.000
07O   C7      C2      C1          119.74 3.000
07O   C3      C2      C1          120.79 3.000
07O  H11      C3      C4          120.33 3.000
07O  H11      C3      C2          119.49 3.000
07O   C4      C3      C2          120.18 3.000
07O  H12      C4      C5          120.06 3.000
07O  H12      C4      C3          119.78 3.000
07O   C5      C4      C3          120.15 3.000
07O  H13      C5      C6          120.06 3.000
07O  H13      C5      C4          120.06 3.000
07O   C6      C5      C4          119.88 3.000
07O  H14      C6      C7          119.78 3.000
07O  H14      C6      C5          120.05 3.000
07O   C7      C6      C5          120.18 3.000
07O  H15      C7      C6          119.72 3.000
07O  H15      C7      C2          120.14 3.000
07O   C6      C7      C2          120.14 3.000
07O   OXT     C       O           117.64 3.000
07O   OXT     C       CA          113.28 3.000
07O   O       C       CA          129.08 3.000
07O  HXT      OXT     C           109.63 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
07O CONST_01       C5      C4      C3      C2           -0.01   0.0 0
07O CONST_02       C5      C6      C7      C2            0.00   0.0 0
07O CONST_03       C6      C5      C4      C3            0.00   0.0 0
07O CONST_04       C6      C7      C2      C3           -0.01   0.0 0
07O CONST_05       C7      C2      C3      C4            0.01   0.0 0
07O CONST_06       C7      C6      C5      C4           -0.00   0.0 0
07O CONST_07       C4      C3      C2      C1          180.00   0.0 0
07O CONST_08       C6      C7      C2      C1         -180.00   0.0 0
07O CONST_09      H12      C4      C3      C2          179.99   0.0 0
07O CONST_10      H14      C6      C7      C2         -180.00   0.0 0
07O CONST_11      H13      C5      C4      C3         -180.00   0.0 0
07O CONST_12      H15      C7      C2      C3          179.99   0.0 0
07O CONST_13      H11      C3      C4      C5         -179.99   0.0 0
07O CONST_14       HXT     OXT     C       CA          180.00   0.0 0
07O Var_01         C1      CD      SG      CB          172.31  30.0 1
07O Var_02        H5       CB      SG      CD           -8.00  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
07O chir_01   CA      CB      N       C     positiv
07O chir_02   C1      C1A     C2      CD    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
07O plan-1     C1 0.020
07O plan-1     C2 0.020
07O plan-1     C3 0.020
07O plan-1     C4 0.020
07O plan-1     C5 0.020
07O plan-1     C6 0.020
07O plan-1     C7 0.020
07O plan-1    H11 0.020
07O plan-1    H12 0.020
07O plan-1    H13 0.020
07O plan-1    H14 0.020
07O plan-1    H15 0.020
07O plan-2     CA 0.020
07O plan-2      C 0.020
07O plan-2      O 0.020
07O plan-2    OXT 0.020
07O plan-2    HXT 0.020
