# 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 14:52:28 2012
#
#   Inital geometry file: a 113 line input string
#   Ligand name: 3-{(3E)-4-hydroxy-6-oxo-3-[(2-phenylethyl)imino]cyclohexa-1,4-dien-1-yl}-L-alanine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC1=CC(=NCCc2ccccc2)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
1TY        1TY '3-{(3E)-4-hydroxy-6-oxo-3-[(2-phenylethyl)imino]cyclohexa-1,4-dien-1-yl}-L-alanine' L-peptide 41 23 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_1TY
#
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
1TY         N      N   NH2   .          4.4432   -3.0844    2.3004
1TY         CA     C   CH1   .          4.4379   -1.9391    1.4227
1TY         CB     C   CH2   .          3.2759   -0.9779    1.7464
1TY         C      C   C     .          5.7444   -1.1495    1.4925
1TY         O      O   O     .          6.2199   -0.5288    2.4484
1TY         CG     C   CR6   .          2.7509   -0.2981    0.5308
1TY         CD1    C   CR6   .          1.7949   -1.0516   -0.3220
1TY         OX1    O   O     .          1.6194   -2.2723   -0.2125
1TY         CE1    C   CR16  .          1.0719   -0.2462   -1.3030
1TY         CD2    C   CR16  .          3.1208    0.9540    0.2077
1TY         CE2    C   CR6   .          2.6308    1.6731   -0.9866
1TY         NX1    N   N     .          3.1812    2.6938   -1.5575
1TY         CZ     C   CR6   .          1.4461    1.0159   -1.6197
1TY         OH     O   OH1   .          0.7783    1.7799   -2.5359
1TY        C3'     C   CR16  .          4.7712    4.2801    2.6715
1TY        C2'     C   CR16  .          4.6146    4.4847    1.3005
1TY        C1'     C   CR6   .          5.4153    3.7897    0.3876
1TY        C6'     C   CR16  .          6.3758    2.8885    0.8660
1TY        C5'     C   CR16  .          6.5301    2.6860    2.2357
1TY        C4'     C   CR16  .          5.7280    3.3815    3.1408
1TY         C2     C   CH2   .          5.2507    4.0065   -1.0745
1TY         C1     C   CH2   .          4.5927    2.8187   -1.7875
1TY         OXT    O   OH1   .          6.4591   -1.1458    0.3377
1TY        H       H   HNH2  .          4.6872   -3.9174    1.8040
1TY        H2      H   HNH2  .          5.0588   -2.9515    3.0771
1TY        HA      H   HCH1  .          4.3035   -2.3104    0.3596
1TY        HB2     H   HCH2  .          3.6180   -0.2203    2.5015
1TY        HB3     H   HCH2  .          2.4434   -1.5798    2.2049
1TY        HE1     H   HCR6  .          0.1988   -0.7252   -1.7724
1TY        HD2     H   HCR6  .          3.8332    1.5087    0.8480
1TY        HH      H   HOH1  .          0.1478    2.3452   -2.0607
1TY        H3'     H   HCR6  .          4.1371    4.8303    3.3824
1TY        H2'     H   HCR6  .          3.8573    5.1954    0.9352
1TY        H6'     H   HCR6  .          7.0103    2.3375    0.1547
1TY        H5'     H   HCR6  .          7.2861    1.9761    2.6025
1TY        H4'     H   HCR6  .          5.8508    3.2209    4.2221
1TY        H21     H   HCH2  .          4.6590    4.9415   -1.2662
1TY        H22     H   HCH2  .          6.2634    4.1483   -1.5409
1TY        H11     H   HCH2  .          4.6831    2.9943   -2.9011
1TY        H12     H   HCH2  .          5.1815    1.8866   -1.5447
1TY        HXT     H   HOH1  .          7.2737   -0.6281    0.4526
#
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
1TY   N       CA    single        1.443 0.020
1TY   N      H      single        1.000 0.020
1TY   N      H2     single        1.000 0.020
1TY   CA      CB    single        1.542 0.020
1TY   CA      C     single        1.528 0.020
1TY   CA     HA     single        1.134 0.020
1TY   CB      CG    single        1.488 0.020
1TY   CB     HB2    single        1.123 0.020
1TY   CB     HB3    single        1.125 0.020
1TY   C       O     double        1.235 0.020
1TY   C       OXT   single        1.358 0.020
1TY   CG      CD1   single        1.486 0.020
1TY   CG      CD2   double        1.345 0.020
1TY   CD1     OX1   double        1.238 0.020
1TY   CD1     CE1   single        1.461 0.020
1TY   CE1     CZ    double        1.354 0.020
1TY   CE1    HE1    single        1.101 0.020
1TY   CD2     CE2   single        1.478 0.020
1TY   CD2    HD2    single        1.107 0.020
1TY   CE2     NX1   double        1.293 0.020
1TY   CE2     CZ    single        1.495 0.020
1TY   NX1     C1    single        1.436 0.020
1TY   CZ      OH    single        1.367 0.020
1TY   OH     HH     single        0.971 0.020
1TY  C3'     C2'    aromatic      1.395 0.020
1TY  C3'     C4'    aromatic      1.394 0.020
1TY  C3'     H3'    single        1.100 0.020
1TY  C2'     C1'    aromatic      1.399 0.020
1TY  C2'     H2'    single        1.101 0.020
1TY  C1'     C6'    aromatic      1.401 0.020
1TY  C1'      C2    single        1.487 0.020
1TY  C6'     C5'    aromatic      1.393 0.020
1TY  C6'     H6'    single        1.101 0.020
1TY  C5'     C4'    aromatic      1.395 0.020
1TY  C5'     H5'    single        1.100 0.020
1TY  C4'     H4'    single        1.100 0.020
1TY   C2      C1    single        1.534 0.020
1TY   C2     H21    single        1.123 0.020
1TY   C2     H22    single        1.124 0.020
1TY   C1     H11    single        1.131 0.020
1TY   C1     H12    single        1.129 0.020
1TY   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
1TY  H2       N      H            110.25 3.000
1TY  H2       N       CA          111.67 3.000
1TY  H        N       CA          111.11 3.000
1TY  HA       CA      C           108.26 3.000
1TY  HA       CA      CB          108.15 3.000
1TY   C       CA      CB          108.21 3.000
1TY  HA       CA      N           108.11 3.000
1TY   C       CA      N           112.28 3.000
1TY   CB      CA      N           111.70 3.000
1TY  HB3      CB     HB2          108.20 3.000
1TY  HB3      CB      CG          108.43 3.000
1TY  HB2      CB      CG          110.40 3.000
1TY  HB3      CB      CA          108.04 3.000
1TY  HB2      CB      CA          109.39 3.000
1TY   CG      CB      CA          112.27 3.000
1TY   OXT     C       O           117.01 3.000
1TY   OXT     C       CA          114.36 3.000
1TY   O       C       CA          128.63 3.000
1TY   CD2     CG      CD1         120.73 3.000
1TY   CD2     CG      CB          121.62 3.000
1TY   CD1     CG      CB          117.65 3.000
1TY   CE1     CD1     OX1         122.20 3.000
1TY   CE1     CD1     CG          115.10 3.000
1TY   OX1     CD1     CG          122.70 3.000
1TY  HE1      CE1     CZ          121.66 3.000
1TY  HE1      CE1     CD1         116.04 3.000
1TY   CZ      CE1     CD1         122.29 3.000
1TY  HD2      CD2     CE2         115.92 3.000
1TY  HD2      CD2     CG          120.30 3.000
1TY   CE2     CD2     CG          123.78 3.000
1TY   CZ      CE2     NX1         119.83 3.000
1TY   CZ      CE2     CD2         113.02 3.000
1TY   NX1     CE2     CD2         126.87 3.000
1TY   C1      NX1     CE2         123.93 3.000
1TY   OH      CZ      CE2         115.16 3.000
1TY   OH      CZ      CE1         122.87 3.000
1TY   CE2     CZ      CE1         121.98 3.000
1TY  HH       OH      CZ          108.33 3.000
1TY  H3'     C3'     C4'          120.03 3.000
1TY  H3'     C3'     C2'          119.81 3.000
1TY  C4'     C3'     C2'          120.16 3.000
1TY  H2'     C2'     C1'          119.86 3.000
1TY  H2'     C2'     C3'          119.87 3.000
1TY  C1'     C2'     C3'          120.28 3.000
1TY   C2     C1'     C6'          120.35 3.000
1TY   C2     C1'     C2'          120.38 3.000
1TY  C6'     C1'     C2'          119.27 3.000
1TY  H6'     C6'     C5'          119.91 3.000
1TY  H6'     C6'     C1'          119.76 3.000
1TY  C5'     C6'     C1'          120.34 3.000
1TY  H5'     C5'     C4'          120.03 3.000
1TY  H5'     C5'     C6'          119.85 3.000
1TY  C4'     C5'     C6'          120.11 3.000
1TY  H4'     C4'     C5'          120.05 3.000
1TY  H4'     C4'     C3'          120.11 3.000
1TY  C5'     C4'     C3'          119.84 3.000
1TY  H22      C2     H21          107.39 3.000
1TY  H22      C2      C1          106.94 3.000
1TY  H21      C2      C1          109.84 3.000
1TY  H22      C2     C1'          109.07 3.000
1TY  H21      C2     C1'          110.34 3.000
1TY   C1      C2     C1'          113.06 3.000
1TY  H12      C1     H11          107.35 3.000
1TY  H12      C1      C2          108.40 3.000
1TY  H11      C1      C2          107.65 3.000
1TY  H12      C1      NX1         113.99 3.000
1TY  H11      C1      NX1         104.47 3.000
1TY   C2      C1      NX1         114.50 3.000
1TY  HXT      OXT     C           110.00 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
1TY CONST_01      C6'     C1'     C2'     C3'           -0.08   0.0 0
1TY CONST_02      C6'     C5'     C4'     C3'            0.01   0.0 0
1TY CONST_03      C5'     C4'     C3'     C2'           -0.01   0.0 0
1TY CONST_04      C5'     C6'     C1'     C2'            0.09   0.0 0
1TY CONST_05      C4'     C3'     C2'     C1'            0.04   0.0 0
1TY CONST_06      C4'     C5'     C6'     C1'           -0.05   0.0 0
1TY CONST_07       CE2     CD2     CG      CD1          -0.13   0.0 0
1TY CONST_08       CE2     CZ      CE1     CD1           0.11   0.0 0
1TY CONST_09       C2     C1'     C2'     C3'         -179.98   0.0 0
1TY CONST_10       C2     C1'     C6'     C5'          179.98   0.0 0
1TY CONST_11       CE2     CD2     CG      CB          179.95   0.0 0
1TY CONST_12       OH      CZ      CE1     CD1         179.99   0.0 0
1TY CONST_13      H5'     C5'     C4'     C3'         -180.00   0.0 0
1TY CONST_14      H4'     C4'     C3'     C2'          179.99   0.0 0
1TY CONST_15      H6'     C6'     C1'     C2'         -179.98   0.0 0
1TY CONST_16      H3'     C3'     C2'     C1'         -179.97   0.0 0
1TY CONST_17      H2'     C2'     C1'     C6'          179.97   0.0 0
1TY CONST_18       HD2     CD2     CG      CD1         179.99   0.0 0
1TY CONST_19       HE1     CE1     CZ      CE2        -179.99   0.0 0
1TY CONST_20       HXT     OXT     C       CA         -179.99   0.0 0
1TY Var_01         CZ      CE1     CD1     CG           14.01  30.0 1
1TY Var_02         CZ      CE2     CD2     CG           13.86  30.0 1
1TY Var_03         CD2     CG      CD1     CE1         -14.01  30.0 1
1TY Var_04         CD2     CE2     CZ      CE1         -13.82  30.0 1
1TY Var_05         CD1     CG      CB      CA           81.04  30.0 3
1TY Var_06         C1      C2     C1'     C2'         -107.94  30.0 2
1TY Var_07         C2      C1      NX1     CE2        -118.26  30.0 3
1TY Var_08        C1'      C2      C1      NX1          74.50  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
1TY 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
1TY plan-1    C3' 0.020
1TY plan-1    C2' 0.020
1TY plan-1    C1' 0.020
1TY plan-1    C6' 0.020
1TY plan-1    C5' 0.020
1TY plan-1    C4' 0.020
1TY plan-1     C2 0.020
1TY plan-1    H3' 0.020
1TY plan-1    H2' 0.020
1TY plan-1    H6' 0.020
1TY plan-1    H5' 0.020
1TY plan-1    H4' 0.020
1TY plan-2     CA 0.020
1TY plan-2      C 0.020
1TY plan-2      O 0.020
1TY plan-2    OXT 0.020
1TY plan-2    HXT 0.020
1TY plan-3     CG 0.020
1TY plan-3    CD1 0.020
1TY plan-3    OX1 0.020
1TY plan-3    CE1 0.020
1TY plan-4     CB 0.020
1TY plan-4     CG 0.020
1TY plan-4    CD1 0.020
1TY plan-4    CD2 0.020
1TY plan-4    CE2 0.020
1TY plan-4    HD2 0.020
1TY plan-5    CD1 0.020
1TY plan-5    CE1 0.020
1TY plan-5    CE2 0.020
1TY plan-5     CZ 0.020
1TY plan-5     OH 0.020
1TY plan-5    HE1 0.020
