# 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 15:32:40 2012
#
#   Inital geometry file: a 115 line input string
#   Ligand name: 3-[(3E)-4-hydroxy-3-{[2-(4-hydroxyphenyl)ethyl]imino}-6-oxocyclohexa-1,4-dien-1-yl]-L-alanine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC1=CC(=NCCc2ccc(O)cc2)C(=CC1=O)O)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
TTS        TTS '3-[(3E)-4-hydroxy-3-{[2-(4-hydroxyphenyl)ethyl]imino}-6-oxocyclohexa-1,4-dien-1-yl]-L-alanine' L-peptide 42 24 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_TTS
#
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
TTS         N      N   NH2   .          3.2591   -4.8157    0.4270
TTS         CA     C   CH1   .          3.8019   -3.5715   -0.0710
TTS         CB     C   CH2   .          4.2027   -2.5481    1.0140
TTS         C      C   C     .          5.0330   -3.8723   -0.9137
TTS         O      O   O     .          5.9992   -4.5894   -0.6399
TTS         CG     C   CR6   .          3.6037   -1.2081    0.7725
TTS         CD1    C   CR6   .          2.1717   -1.0356    1.1252
TTS         OD1    O   O     .          1.4932   -1.9585    1.6004
TTS         CE1    C   CR16  .          1.6155    0.2889    0.8768
TTS         CD2    C   CR16  .          4.3223   -0.1948    0.2587
TTS         CE2    C   CR6   .          3.7864    1.1556   -0.0033
TTS         NE2    N   N     .          4.4407    2.1581   -0.4958
TTS         CZ     C   CR6   .          2.3458    1.3056    0.3585
TTS         OH     O   OH1   .          1.8137    2.5447    0.1292
TTS        C3'     C   CR16  .          3.4561    6.3108    1.1925
TTS        C2'     C   CR16  .          4.0676    5.3937    0.3423
TTS        C1'     C   CR6   .          5.3982    5.0096    0.5477
TTS        C6'     C   CR16  .          6.1151    5.5567    1.6199
TTS        C5'     C   CR16  .          5.5232    6.4739    2.4803
TTS        C4'     C   CR6   .          4.1871    6.8493    2.2610
TTS         C2     C   CH2   .          6.0452    4.0296   -0.3642
TTS         C1     C   CH2   .          5.7156    2.5798    0.0137
TTS         O1     O   OH1   .          3.6528    7.7599    3.1433
TTS         OXT    O   OH1   .          5.0346   -3.2519   -2.1217
TTS        H       H   HNH2  .          3.8469   -5.2131    1.1332
TTS        H2      H   HNH2  .          2.3381   -4.6715    0.7889
TTS        HA      H   HCH1  .          3.0179   -3.0962   -0.7383
TTS        HB2     H   HCH2  .          5.3225   -2.4770    1.0577
TTS        HB3     H   HCH2  .          3.8359   -2.9208    2.0100
TTS        HE1     H   HCR6  .          0.5539    0.4208    1.1369
TTS        HD2     H   HCR6  .          5.3871   -0.3556    0.0064
TTS        HH      H   HOH1  .          1.7122    2.6608   -0.8295
TTS        H3'     H   HCR6  .          2.4114    6.6098    1.0281
TTS        H2'     H   HCR6  .          3.5007    4.9652   -0.5000
TTS        H6'     H   HCR6  .          7.1619    5.2584    1.7862
TTS        H5'     H   HCR6  .          6.0783    6.9079    3.3237
TTS        H21     H   HCH2  .          5.7337    4.2324   -1.4239
TTS        H22     H   HCH2  .          7.1619    4.1369   -0.3123
TTS        H11     H   HCH2  .          6.5147    1.9135   -0.4294
TTS        H12     H   HCH2  .          5.7832    2.4889    1.1370
TTS        HO1     H   HOH1  .          2.8682    7.3596    3.5448
TTS        HXT     H   HOH1  .          5.8431   -3.4834   -2.6089
#
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
TTS   N       CA    single        1.446 0.020
TTS   N      H      single        1.001 0.020
TTS   N      H2     single        1.000 0.020
TTS   CA      CB    single        1.544 0.020
TTS   CA      C     single        1.522 0.020
TTS   CA     HA     single        1.134 0.020
TTS   CB      CG    single        1.488 0.020
TTS   CB     HB2    single        1.123 0.020
TTS   CB     HB3    single        1.125 0.020
TTS   C       O     double        1.234 0.020
TTS   C       OXT   single        1.358 0.020
TTS   CG      CD1   single        1.485 0.020
TTS   CG      CD2   double        1.344 0.020
TTS   CD1     OD1   double        1.240 0.020
TTS   CD1     CE1   single        1.458 0.020
TTS   CE1     CZ    double        1.355 0.020
TTS   CE1    HE1    single        1.101 0.020
TTS   CD2     CE2   single        1.476 0.020
TTS   CD2    HD2    single        1.106 0.020
TTS   CE2     NE2   double        1.294 0.020
TTS   CE2     CZ    single        1.493 0.020
TTS   NE2     C1    single        1.436 0.020
TTS   CZ      OH    single        1.368 0.020
TTS   OH     HH     single        0.971 0.020
TTS  C3'     C2'    aromatic      1.392 0.020
TTS  C3'     C4'    aromatic      1.402 0.020
TTS  C3'     H3'    single        1.099 0.020
TTS  C2'     C1'    aromatic      1.400 0.020
TTS  C2'     H2'    single        1.102 0.020
TTS  C1'     C6'    aromatic      1.401 0.020
TTS  C1'      C2    single        1.487 0.020
TTS  C6'     C5'    aromatic      1.390 0.020
TTS  C6'     H6'    single        1.101 0.020
TTS  C5'     C4'    aromatic      1.405 0.020
TTS  C5'     H5'    single        1.099 0.020
TTS  C4'      O1    single        1.376 0.020
TTS   C2      C1    single        1.534 0.020
TTS   C2     H21    single        1.123 0.020
TTS   C2     H22    single        1.123 0.020
TTS   C1     H11    single        1.131 0.020
TTS   C1     H12    single        1.129 0.020
TTS   O1     HO1    single        0.968 0.020
TTS   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
TTS  H2       N      H            110.05 3.000
TTS  H2       N       CA          110.26 3.000
TTS  H        N       CA          111.35 3.000
TTS  HA       CA      C           108.44 3.000
TTS  HA       CA      CB          108.36 3.000
TTS   C       CA      CB          108.07 3.000
TTS  HA       CA      N           107.69 3.000
TTS   C       CA      N           108.92 3.000
TTS   CB      CA      N           115.19 3.000
TTS  HB3      CB     HB2          108.16 3.000
TTS  HB3      CB      CG          108.11 3.000
TTS  HB2      CB      CG          110.54 3.000
TTS  HB3      CB      CA          108.53 3.000
TTS  HB2      CB      CA          109.15 3.000
TTS   CG      CB      CA          112.23 3.000
TTS   OXT     C       O           117.52 3.000
TTS   OXT     C       CA          113.78 3.000
TTS   O       C       CA          128.71 3.000
TTS   CD2     CG      CD1         121.24 3.000
TTS   CD2     CG      CB          121.72 3.000
TTS   CD1     CG      CB          117.03 3.000
TTS   CE1     CD1     OD1         122.19 3.000
TTS   CE1     CD1     CG          115.66 3.000
TTS   OD1     CD1     CG          122.15 3.000
TTS  HE1      CE1     CZ          121.35 3.000
TTS  HE1      CE1     CD1         115.88 3.000
TTS   CZ      CE1     CD1         122.77 3.000
TTS  HD2      CD2     CE2         116.22 3.000
TTS  HD2      CD2     CG          119.49 3.000
TTS   CE2     CD2     CG          124.29 3.000
TTS   CZ      CE2     NE2         120.14 3.000
TTS   CZ      CE2     CD2         113.52 3.000
TTS   NE2     CE2     CD2         126.34 3.000
TTS   C1      NE2     CE2         122.76 3.000
TTS   OH      CZ      CE2         115.20 3.000
TTS   OH      CZ      CE1         122.29 3.000
TTS   CE2     CZ      CE1         122.51 3.000
TTS  HH       OH      CZ          108.33 3.000
TTS  H3'     C3'     C4'          120.33 3.000
TTS  H3'     C3'     C2'          120.37 3.000
TTS  C4'     C3'     C2'          119.30 3.000
TTS  H2'     C2'     C1'          119.63 3.000
TTS  H2'     C2'     C3'          119.80 3.000
TTS  C1'     C2'     C3'          120.58 3.000
TTS   C2     C1'     C6'          120.27 3.000
TTS   C2     C1'     C2'          120.29 3.000
TTS  C6'     C1'     C2'          119.43 3.000
TTS  H6'     C6'     C5'          119.35 3.000
TTS  H6'     C6'     C1'          119.75 3.000
TTS  C5'     C6'     C1'          120.90 3.000
TTS  H5'     C5'     C4'          119.65 3.000
TTS  H5'     C5'     C6'          121.37 3.000
TTS  C4'     C5'     C6'          118.98 3.000
TTS   O1     C4'     C5'          116.48 3.000
TTS   O1     C4'     C3'          122.71 3.000
TTS  C5'     C4'     C3'          120.81 3.000
TTS  H22      C2     H21          107.59 3.000
TTS  H22      C2      C1          107.01 3.000
TTS  H21      C2      C1          110.10 3.000
TTS  H22      C2     C1'          109.96 3.000
TTS  H21      C2     C1'          109.82 3.000
TTS   C1      C2     C1'          112.23 3.000
TTS  H12      C1     H11          107.47 3.000
TTS  H12      C1      C2          107.96 3.000
TTS  H11      C1      C2          107.97 3.000
TTS  H12      C1      NE2         112.48 3.000
TTS  H11      C1      NE2         108.37 3.000
TTS   C2      C1      NE2         112.38 3.000
TTS  HO1      O1     C4'          107.88 3.000
TTS  HXT      OXT     C           109.75 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
TTS CONST_01      C6'     C1'     C2'     C3'           -0.01   0.0 0
TTS CONST_02      C6'     C5'     C4'     C3'            0.00   0.0 0
TTS CONST_03      C5'     C4'     C3'     C2'           -0.01   0.0 0
TTS CONST_04      C5'     C6'     C1'     C2'            0.01   0.0 0
TTS CONST_05      C4'     C3'     C2'     C1'            0.01   0.0 0
TTS CONST_06      C4'     C5'     C6'     C1'           -0.00   0.0 0
TTS CONST_07       CE2     CD2     CG      CD1          -0.02   0.0 0
TTS CONST_08       CE2     CZ      CE1     CD1          -0.01   0.0 0
TTS CONST_09       C2     C1'     C2'     C3'         -180.00   0.0 0
TTS CONST_10       O1     C4'     C3'     C2'         -180.00   0.0 0
TTS CONST_11       O1     C4'     C5'     C6'          180.00   0.0 0
TTS CONST_12       C2     C1'     C6'     C5'          180.00   0.0 0
TTS CONST_13       CE2     CD2     CG      CB         -179.98   0.0 0
TTS CONST_14       OH      CZ      CE1     CD1         179.99   0.0 0
TTS CONST_15      H5'     C5'     C4'     C3'         -180.00   0.0 0
TTS CONST_16      H6'     C6'     C1'     C2'         -179.99   0.0 0
TTS CONST_17      H3'     C3'     C2'     C1'         -179.99   0.0 0
TTS CONST_18      H2'     C2'     C1'     C6'         -180.00   0.0 0
TTS CONST_19       HD2     CD2     CG      CD1         180.00   0.0 0
TTS CONST_20       HE1     CE1     CZ      CE2         180.00   0.0 0
TTS CONST_21       HXT     OXT     C       CA          179.99   0.0 0
TTS Var_01         CD1     CG      CB      CA           77.51  30.0 3
TTS Var_02         C1      C2     C1'     C2'          -82.84  30.0 2
TTS Var_03         C2      C1      NE2     CE2        -159.46  30.0 3
TTS Var_04        C1'      C2      C1      NE2          81.99  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
TTS 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
TTS plan-1     CB 0.020
TTS plan-1     CG 0.020
TTS plan-1    CD1 0.020
TTS plan-1    OD1 0.020
TTS plan-1    CE1 0.020
TTS plan-1    CD2 0.020
TTS plan-1    CE2 0.020
TTS plan-1    NE2 0.020
TTS plan-1     CZ 0.020
TTS plan-1     OH 0.020
TTS plan-1    HE1 0.020
TTS plan-1    HD2 0.020
TTS plan-2    C3' 0.020
TTS plan-2    C2' 0.020
TTS plan-2    C1' 0.020
TTS plan-2    C6' 0.020
TTS plan-2    C5' 0.020
TTS plan-2    C4' 0.020
TTS plan-2     C2 0.020
TTS plan-2     O1 0.020
TTS plan-2    H3' 0.020
TTS plan-2    H2' 0.020
TTS plan-2    H6' 0.020
TTS plan-2    H5' 0.020
TTS plan-3     CA 0.020
TTS plan-3      C 0.020
TTS plan-3      O 0.020
TTS plan-3    OXT 0.020
TTS plan-3    HXT 0.020
