# 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 15:32:25 2012
#
#   Inital geometry file: a 82 line input string
#   Ligand name: 3-[(6Z)-6-imino-7-oxo-6,7-dihydro-1H-indol-3-yl]-L-alanine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1c[nH]c2C(=O)C(=N)C=Cc12)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
TQQ        TQQ '3-[(6Z)-6-imino-7-oxo-6,7-dihydro-1H-indol-3-yl]-L-alanine' L-peptide 28 17 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_TQQ
#
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
TQQ         N      N   NH2   .          0.3384    3.0728   -1.2696
TQQ         CA     C   CH1   .          0.2353    2.1986   -0.1135
TQQ         C      C   C     .         -0.4846    2.9205    1.0180
TQQ         O      O   O     .         -0.1945    3.9675    1.6010
TQQ         CB     C   CH2   .          1.6200    1.7182    0.3720
TQQ         CG     C   CR5   .          1.5221    0.5119    1.2029
TQQ         CD1    C   CR15  .          1.3069    0.4891    2.6032
TQQ         CD2    C   CR56  .          1.6206   -0.8507    0.7836
TQQ         NE1    N   NR15  .          1.2724   -0.8205    3.0402
TQQ         CE2    C   CR56  .          1.4622   -1.6573    1.9428
TQQ         CE3    C   CR16  .          1.8321   -1.4735   -0.4884
TQQ         CZ2    C   CR6   .          1.5017   -3.1057    1.9213
TQQ         CZ3    C   CR16  .          1.8819   -2.8154   -0.5945
TQQ         CH2    C   CR6   .          1.7276   -3.7279    0.5552
TQQ         O2     O   O     .          1.3641   -3.8141    2.9297
TQQ         N2     N   N     .          1.7866   -5.0045    0.3794
TQQ         OXT    O   OH1   .         -1.6201    2.2858    1.4251
TQQ        H       H   HNH2  .         -0.5513    3.4823   -1.4763
TQQ        H2      H   HNH2  .          0.6754    2.5610   -2.0598
TQQ        HA      H   HCH1  .         -0.3994    1.2801   -0.3288
TQQ        HXT     H   HOH1  .         -2.0373    2.7866    2.1448
TQQ        HB2     H   HCH2  .          2.2720    1.4986   -0.5169
TQQ        HB3     H   HCH2  .          2.1053    2.5475    0.9551
TQQ        HD1     H   HCR5  .          1.1815    1.3411    3.2796
TQQ        HE1     H   HNR5  .          1.1372   -1.1340    3.9684
TQQ        HE3     H   HCR6  .          1.9514   -0.8232   -1.3688
TQQ        HZ3     H   HCR6  .          2.0448   -3.2954   -1.5741
TQQ        HN2     H   H     .          2.5885   -5.4534    0.7787
#
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
TQQ   N       CA    single        1.453 0.020
TQQ   N      H      single        1.001 0.020
TQQ   N      H2     single        1.000 0.020
TQQ   CA      C     single        1.523 0.020
TQQ   CA      CB    single        1.544 0.020
TQQ   CA     HA     single        1.137 0.020
TQQ   C       O     double        1.233 0.020
TQQ   C       OXT   single        1.363 0.020
TQQ   OXT    HXT    single        0.971 0.020
TQQ   CB      CG    single        1.468 0.020
TQQ   CB     HB2    single        1.124 0.020
TQQ   CB     HB3    single        1.124 0.020
TQQ   CG      CD1   aromatic      1.417 0.020
TQQ   CG      CD2   aromatic      1.429 0.020
TQQ   CD1     NE1   aromatic      1.381 0.020
TQQ   CD1    HD1    single        1.095 0.020
TQQ   CD2     CE2   aromatic      1.421 0.020
TQQ   CD2     CE3   single        1.432 0.020
TQQ   NE1     CE2   aromatic      1.393 0.020
TQQ   NE1    HE1    single        0.989 0.020
TQQ   CE2     CZ2   single        1.449 0.020
TQQ   CE3     CZ3   double        1.347 0.020
TQQ   CE3    HE3    single        1.101 0.020
TQQ   CZ2     CH2   single        1.518 0.020
TQQ   CZ2     O2    double        1.240 0.020
TQQ   CZ3     CH2   single        1.476 0.020
TQQ   CZ3    HZ3    single        1.103 0.020
TQQ   CH2     N2    double        1.290 0.020
TQQ   N2     HN2    single        1.002 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
TQQ  H2       N      H            110.23 3.000
TQQ  H2       N       CA          110.17 3.000
TQQ  H        N       CA          110.33 3.000
TQQ  HA       CA      CB          107.98 3.000
TQQ  HA       CA      C           105.05 3.000
TQQ   CB      CA      C           109.74 3.000
TQQ  HA       CA      N           112.02 3.000
TQQ   CB      CA      N           111.95 3.000
TQQ   C       CA      N           109.85 3.000
TQQ   OXT     C       O           116.76 3.000
TQQ   OXT     C       CA          113.26 3.000
TQQ   O       C       CA          129.98 3.000
TQQ  HB3      CB     HB2          107.69 3.000
TQQ  HB3      CB      CG          109.97 3.000
TQQ  HB2      CB      CG          109.01 3.000
TQQ  HB3      CB      CA          108.71 3.000
TQQ  HB2      CB      CA          109.41 3.000
TQQ   CG      CB      CA          111.95 3.000
TQQ   CD2     CG      CD1         106.57 3.000
TQQ   CD2     CG      CB          127.80 3.000
TQQ   CD1     CG      CB          125.64 3.000
TQQ  HD1      CD1     NE1         122.65 3.000
TQQ  HD1      CD1     CG          127.98 3.000
TQQ   NE1     CD1     CG          109.37 3.000
TQQ   CE3     CD2     CE2         119.61 3.000
TQQ   CE3     CD2     CG          133.28 3.000
TQQ   CE2     CD2     CG          107.11 3.000
TQQ  HE1      NE1     CE2         124.58 3.000
TQQ  HE1      NE1     CD1         126.94 3.000
TQQ   CE2     NE1     CD1         108.48 3.000
TQQ   CZ2     CE2     NE1         128.01 3.000
TQQ   CZ2     CE2     CD2         123.52 3.000
TQQ   NE1     CE2     CD2         108.47 3.000
TQQ  HE3      CE3     CZ3         121.42 3.000
TQQ  HE3      CE3     CD2         118.00 3.000
TQQ   CZ3     CE3     CD2         120.58 3.000
TQQ   O2      CZ2     CH2         120.94 3.000
TQQ   O2      CZ2     CE2         123.78 3.000
TQQ   CH2     CZ2     CE2         115.28 3.000
TQQ  HZ3      CZ3     CH2         115.99 3.000
TQQ  HZ3      CZ3     CE3         120.60 3.000
TQQ   CH2     CZ3     CE3         123.42 3.000
TQQ   N2      CH2     CZ3         120.06 3.000
TQQ   N2      CH2     CZ2         122.35 3.000
TQQ   CZ3     CH2     CZ2         117.59 3.000
TQQ  HN2      N2      CH2         115.19 3.000
TQQ  HXT      OXT     C           109.83 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
TQQ CONST_01       CE2     NE1     CD1     CG           -0.01   0.0 0
TQQ CONST_02       NE1     CE2     CD2     CG            0.00   0.0 0
TQQ CONST_03       CE2     CD2     CG      CD1          -0.01   0.0 0
TQQ CONST_04       CD2     CE2     NE1     CD1           0.00   0.0 0
TQQ CONST_05       NE1     CD1     CG      CD2           0.01   0.0 0
TQQ CONST_06       CH2     CZ3     CE3     CD2           0.00   0.0 0
TQQ CONST_07       NE1     CD1     CG      CB         -180.00   0.0 0
TQQ CONST_08       CE2     CD2     CG      CB          180.00   0.0 0
TQQ CONST_09       CE3     CD2     CG      CB            0.00   0.0 0
TQQ CONST_10      HE1      NE1     CD1     CG          179.99   0.0 0
TQQ CONST_11      HD1      CD1     CG      CD2         179.99   0.0 0
TQQ CONST_12       HZ3     CZ3     CE3     CD2         180.00   0.0 0
TQQ CONST_13       HE3     CE3     CZ3     CH2        -180.00   0.0 0
TQQ CONST_14       HXT     OXT     C       CA         -180.00   0.0 0
TQQ Var_01         CD1     CG      CB      CA          -87.09  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
TQQ chir_01   CA      N       C       CB    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
TQQ plan-1     CB 0.020
TQQ plan-1     CG 0.020
TQQ plan-1    CD1 0.020
TQQ plan-1    CD2 0.020
TQQ plan-1    NE1 0.020
TQQ plan-1    CE2 0.020
TQQ plan-1    CE3 0.020
TQQ plan-1    CZ2 0.020
TQQ plan-1    CZ3 0.020
TQQ plan-1    CH2 0.020
TQQ plan-1     O2 0.020
TQQ plan-1     N2 0.020
TQQ plan-1    HD1 0.020
TQQ plan-1    HE1 0.020
TQQ plan-1    HE3 0.020
TQQ plan-1    HZ3 0.020
TQQ plan-2     CA 0.020
TQQ plan-2      C 0.020
TQQ plan-2      O 0.020
TQQ plan-2    OXT 0.020
TQQ plan-2    HXT 0.020
