# 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 14:50:54 2012
#
#   Inital geometry file: a 63 line input string
#   Ligand name: 3-(4H-thieno[3,2-b]pyrrol-6-yl)-L-alanine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1c[nH]c2ccsc12)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
32T        32T '3-(4H-thieno[3,2-b]pyrrol-6-yl)-L-alanine' L-peptide 24 14 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_32T
#
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
32T         N      N   NH2   .          6.8304    3.5054    0.5478
32T         CA     C   CH1   .          5.7757    3.5520   -0.4359
32T         CB     C   CH2   .          5.5187    2.1747   -1.0822
32T         CG     C   CR5   .          4.7230    2.2845   -2.3110
32T         CD2    C   CR55  .          5.1624    2.7502   -3.5930
32T         CE2    C   CR55  .          4.0158    2.6681   -4.4687
32T         SUL    S   S2    .          6.4743    3.3362   -4.4243
32T         CD1    C   CR15  .          3.3643    1.9450   -2.4462
32T         NE1    N   NR15  .          2.9371    2.1778   -3.7536
32T         CZ2    C   CR15  .          4.3064    3.1047   -5.7958
32T         CZ3    C   CR15  .          5.6248    3.4906   -5.8748
32T         C      C   C     .          4.4554    4.0535    0.1471
32T         O      O   O     .          3.7158    3.5106    0.9723
32T         OXT    O   OH1   .          4.0665    5.2667   -0.3260
32T        H       H   HNH2  .          6.6314    2.8417    1.2688
32T        HN2     H   HNH2  .          6.9898    4.4083    0.9471
32T        HA      H   HCH1  .          6.0915    4.2799   -1.2434
32T        HB1     H   HCH2  .          6.5096    1.7000   -1.3241
32T        HB2     H   HCH2  .          4.9924    1.5156   -0.3393
32T        HD1     H   HCR5  .          2.6796    1.5529   -1.6913
32T        HE1     H   HNR5  .          2.0319    2.0223   -4.1069
32T        HZ2     H   HCR5  .          3.5831    3.1235   -6.6110
32T        HZ3     H   HCR5  .          6.1125    3.8666   -6.7730
32T        HXT     H   HOH1  .          3.2246    5.5272    0.0816
#
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
32T   N       CA    single        1.443 0.020
32T   N      H      single        1.000 0.020
32T   N      HN2    single        1.000 0.020
32T   CA      CB    single        1.543 0.020
32T   CA      C     single        1.528 0.020
32T   CA     HA     single        1.132 0.020
32T   CB      CG    single        1.468 0.020
32T   CB     HB1    single        1.125 0.020
32T   CB     HB2    single        1.124 0.020
32T   CG      CD2   aromatic      1.433 0.020
32T   CG      CD1   aromatic      1.407 0.020
32T   CD2     CE2   aromatic      1.445 0.020
32T   CD2     SUL   aromatic      1.660 0.020
32T   CE2     NE1   aromatic      1.384 0.020
32T   CE2     CZ2   aromatic      1.427 0.020
32T   SUL     CZ3   aromatic      1.688 0.020
32T   CD1     NE1   aromatic      1.395 0.020
32T   CD1    HD1    single        1.092 0.020
32T   NE1    HE1    single        0.984 0.020
32T   CZ2     CZ3   aromatic      1.376 0.020
32T   CZ2    HZ2    single        1.090 0.020
32T   CZ3    HZ3    single        1.089 0.020
32T   C       O     double        1.234 0.020
32T   C       OXT   single        1.359 0.020
32T   OXT    HXT    single        0.971 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
32T  HN2      N      H            110.07 3.000
32T  HN2      N       CA          111.07 3.000
32T  H        N       CA          111.56 3.000
32T  HA       CA      C           107.59 3.000
32T  HA       CA      CB          108.76 3.000
32T   C       CA      CB          107.99 3.000
32T  HA       CA      N           107.65 3.000
32T   C       CA      N           112.46 3.000
32T   CB      CA      N           112.24 3.000
32T  HB2      CB     HB1          107.88 3.000
32T  HB2      CB      CG          110.08 3.000
32T  HB1      CB      CG          109.21 3.000
32T  HB2      CB      CA          108.94 3.000
32T  HB1      CB      CA          108.66 3.000
32T   CG      CB      CA          111.97 3.000
32T   CD1     CG      CD2         106.77 3.000
32T   CD1     CG      CB          125.86 3.000
32T   CD2     CG      CB          127.37 3.000
32T   SUL     CD2     CE2         110.10 3.000
32T   SUL     CD2     CG          143.62 3.000
32T   CE2     CD2     CG          106.28 3.000
32T   CZ2     CE2     NE1         138.39 3.000
32T   CZ2     CE2     CD2         112.62 3.000
32T   NE1     CE2     CD2         109.00 3.000
32T   CZ3     SUL     CD2          93.72 3.000
32T  HD1      CD1     NE1         121.05 3.000
32T  HD1      CD1     CG          128.74 3.000
32T   NE1     CD1     CG          110.22 3.000
32T  HE1      NE1     CD1         126.29 3.000
32T  HE1      NE1     CE2         125.98 3.000
32T   CD1     NE1     CE2         107.73 3.000
32T  HZ2      CZ2     CZ3         126.02 3.000
32T  HZ2      CZ2     CE2         124.45 3.000
32T   CZ3     CZ2     CE2         109.53 3.000
32T  HZ3      CZ3     CZ2         124.98 3.000
32T  HZ3      CZ3     SUL         120.99 3.000
32T   CZ2     CZ3     SUL         114.03 3.000
32T   OXT     C       O           117.00 3.000
32T   OXT     C       CA          114.04 3.000
32T   O       C       CA          128.95 3.000
32T  HXT      OXT     C           109.97 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
32T CONST_01       NE1     CE2     CD2     CG           -0.00   0.0 0
32T CONST_02       CZ2     CE2     CD2     CG          180.00   0.0 0
32T CONST_03       CZ3     SUL     CD2     CG         -180.00   0.0 0
32T CONST_04       CE2     NE1     CD1     CG            0.00   0.0 0
32T CONST_05       NE1     CD1     CG      CD2          -0.00   0.0 0
32T CONST_06       CD1     NE1     CE2     CD2           0.00   0.0 0
32T CONST_07       CZ3     CZ2     CE2     CD2          -0.00   0.0 0
32T CONST_08       CZ2     CZ3     SUL     CD2           0.00   0.0 0
32T CONST_09       CD1     CG      CD2     CE2           0.00   0.0 0
32T CONST_10       CZ3     SUL     CD2     CE2          -0.00   0.0 0
32T CONST_11       SUL     CZ3     CZ2     CE2           0.00   0.0 0
32T CONST_12       CD1     CG      CD2     SUL         180.00   0.0 0
32T CONST_13       NE1     CE2     CD2     SUL        -180.00   0.0 0
32T CONST_14       CZ2     CE2     CD2     SUL           0.00   0.0 0
32T CONST_15       CZ2     CE2     NE1     CD1         180.00   0.0 0
32T CONST_16       CZ3     CZ2     CE2     NE1        -180.00   0.0 0
32T CONST_17       CE2     CD2     CG      CB          180.00   0.0 0
32T CONST_18       SUL     CD2     CG      CB           -0.00   0.0 0
32T CONST_19       NE1     CD1     CG      CB         -180.00   0.0 0
32T CONST_20      HE1      NE1     CD1     CG         -180.00   0.0 0
32T CONST_21      HD1      CD1     CG      CD2         180.00   0.0 0
32T CONST_22      HZ2      CZ2     CE2     CD2         180.00   0.0 0
32T CONST_23      HZ3      CZ3     SUL     CD2        -180.00   0.0 0
32T CONST_24       HXT     OXT     C       CA         -180.00   0.0 0
32T Var_01         CD2     CG      CB      CA           74.78  30.0 2
#
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
32T 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
32T plan-1     CB 0.020
32T plan-1     CG 0.020
32T plan-1    CD2 0.020
32T plan-1    CE2 0.020
32T plan-1    SUL 0.020
32T plan-1    CD1 0.020
32T plan-1    NE1 0.020
32T plan-1    CZ2 0.020
32T plan-1    CZ3 0.020
32T plan-1    HD1 0.020
32T plan-1    HE1 0.020
32T plan-1    HZ2 0.020
32T plan-1    HZ3 0.020
32T plan-2     CA 0.020
32T plan-2      C 0.020
32T plan-2      O 0.020
32T plan-2    OXT 0.020
32T plan-2    HXT 0.020
