# 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 14:52:08 2012
#
#   Inital geometry file: a 108 line input string
#   Ligand name: 2-hydroxy-5-{[(1E)-2-phenylethylidene]amino}-L-tyrosine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1cc(N=CCc2ccccc2)c(O)cc1O)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
2TY        2TY '2-hydroxy-5-{[(1E)-2-phenylethylidene]amino}-L-tyrosine' L-peptide 41 23 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_2TY
#
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
2TY         N      N   NH2   .         -0.3402   -0.8781    0.4396
2TY         CA     C   CH1   .          0.8592   -1.4681    0.9966
2TY         CB     C   CH2   .          1.7138   -0.5250    1.8731
2TY         C      C   C     .          0.4744   -2.6739    1.8401
2TY         O      O   O     .         -0.1863   -2.6972    2.8820
2TY         CG     C   CR6   .          3.0828   -1.0484    2.1144
2TY         CD1    C   CR6   .          4.0939   -0.9740    1.1357
2TY         OX1    O   OH1   .          3.9117   -0.4220   -0.1104
2TY         CE1    C   CR16  .          5.3777   -1.4724    1.3823
2TY         CD2    C   CR16  .          3.3890   -1.6320    3.3441
2TY         CE2    C   CR6   .          4.6650   -2.1470    3.6384
2TY         NX1    N   N     .          5.0267   -2.7457    4.8604
2TY         CZ     C   CR6   .          5.6632   -2.0546    2.6229
2TY         OH     O   OH1   .          6.9460   -2.5113    2.7652
2TY        C1'     C   CR6   .          4.4334   -5.7444    6.6979
2TY        C6'     C   CR16  .          3.1209   -6.2078    6.8491
2TY        C5'     C   CR16  .          2.8506   -7.5740    6.8173
2TY        C4'     C   CR16  .          3.8884   -8.4882    6.6342
2TY        C3'     C   CR16  .          5.1971   -8.0320    6.4831
2TY        C2'     C   CR16  .          5.4706   -6.6653    6.5144
2TY         C2     C   CH2   .          4.7222   -4.2830    6.7317
2TY         C1     C   C1    .          4.2939   -3.6271    5.4478
2TY         OXT    O   OH1   .          0.9336   -3.8533    1.3535
2TY        H       H   HNH2  .         -0.1778    0.0795    0.2015
2TY        H2      H   HNH2  .         -1.1073   -0.9417    1.0811
2TY        HA      H   HCH1  .          1.4902   -1.8343    0.1298
2TY        HB2     H   HCH2  .          1.7777    0.4806    1.3750
2TY        HB3     H   HCH2  .          1.1863   -0.3709    2.8535
2TY        HX1     H   HOH1  .          3.7370   -1.1351   -0.7414
2TY        HE1     H   HCR6  .          6.1572   -1.4085    0.6103
2TY        HD2     H   HCR6  .          2.5906   -1.6856    4.1047
2TY        HH      H   HOH1  .          7.5186   -1.7800    3.0449
2TY        H6'     H   HCR6  .          2.3014   -5.4885    6.9935
2TY        H5'     H   HCR6  .          1.8170   -7.9309    6.9368
2TY        H4'     H   HCR6  .          3.6742   -9.5669    6.6092
2TY        H3'     H   HCR6  .          6.0172   -8.7506    6.3386
2TY        H2'     H   HCR6  .          6.5047   -6.3101    6.3947
2TY        H21     H   HCH2  .          5.8108   -4.1081    6.9451
2TY        H22     H   HCH2  .          4.1370   -3.8015    7.5645
2TY        H1      H   H     .          3.2562   -3.8912    5.1480
2TY        HXT     H   HOH1  .          0.6544   -4.5796    1.9360
#
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
2TY   N       CA    single        1.448 0.020
2TY   N      H      single        1.000 0.020
2TY   N      H2     single        1.002 0.020
2TY   CA      CB    single        1.545 0.020
2TY   CA      C     single        1.521 0.020
2TY   CA     HA     single        1.133 0.020
2TY   CB      CG    single        1.485 0.020
2TY   CB     HB2    single        1.124 0.020
2TY   CB     HB3    single        1.124 0.020
2TY   C       O     double        1.234 0.020
2TY   C       OXT   single        1.356 0.020
2TY   CG      CD1   aromatic      1.409 0.020
2TY   CG      CD2   aromatic      1.395 0.020
2TY   CD1     OX1   single        1.375 0.020
2TY   CD1     CE1   aromatic      1.399 0.020
2TY   OX1    HX1    single        0.968 0.020
2TY   CE1     CZ    aromatic      1.400 0.020
2TY   CE1    HE1    single        1.099 0.020
2TY   CD2     CE2   aromatic      1.407 0.020
2TY   CD2    HD2    single        1.104 0.020
2TY   CE2     NX1   single        1.408 0.020
2TY   CE2     CZ    aromatic      1.427 0.020
2TY   NX1     C1    double        1.288 0.020
2TY   CZ      OH    single        1.369 0.020
2TY   OH     HH     single        0.970 0.020
2TY  C1'     C6'    aromatic      1.400 0.020
2TY  C1'     C2'    aromatic      1.399 0.020
2TY  C1'      C2    single        1.490 0.020
2TY  C6'     C5'    aromatic      1.393 0.020
2TY  C6'     H6'    single        1.100 0.020
2TY  C5'     C4'    aromatic      1.395 0.020
2TY  C5'     H5'    single        1.100 0.020
2TY  C4'     C3'    aromatic      1.394 0.020
2TY  C4'     H4'    single        1.100 0.020
2TY  C3'     C2'    aromatic      1.394 0.020
2TY  C3'     H3'    single        1.100 0.020
2TY  C2'     H2'    single        1.100 0.020
2TY   C2      C1    single        1.504 0.020
2TY   C2     H21    single        1.123 0.020
2TY   C2     H22    single        1.126 0.020
2TY   C1     H1     single        1.112 0.020
2TY   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
2TY  H2       N      H            109.73 3.000
2TY  H2       N       CA          111.22 3.000
2TY  H        N       CA          110.32 3.000
2TY  HA       CA      C           107.99 3.000
2TY  HA       CA      CB          108.86 3.000
2TY   C       CA      CB          108.01 3.000
2TY  HA       CA      N           107.38 3.000
2TY   C       CA      N           109.07 3.000
2TY   CB      CA      N           115.31 3.000
2TY  HB3      CB     HB2          106.89 3.000
2TY  HB3      CB      CG          109.83 3.000
2TY  HB2      CB      CG          109.56 3.000
2TY  HB3      CB      CA          108.59 3.000
2TY  HB2      CB      CA          109.03 3.000
2TY   CG      CB      CA          112.75 3.000
2TY   OXT     C       O           117.90 3.000
2TY   OXT     C       CA          113.88 3.000
2TY   O       C       CA          128.22 3.000
2TY   CD2     CG      CD1         118.47 3.000
2TY   CD2     CG      CB          119.53 3.000
2TY   CD1     CG      CB          122.00 3.000
2TY   CE1     CD1     OX1         115.11 3.000
2TY   CE1     CD1     CG          121.15 3.000
2TY   OX1     CD1     CG          123.75 3.000
2TY  HX1      OX1     CD1         108.60 3.000
2TY  HE1      CE1     CZ          120.14 3.000
2TY  HE1      CE1     CD1         120.42 3.000
2TY   CZ      CE1     CD1         119.44 3.000
2TY  HD2      CD2     CE2         119.59 3.000
2TY  HD2      CD2     CG          117.96 3.000
2TY   CE2     CD2     CG          122.44 3.000
2TY   CZ      CE2     NX1         117.74 3.000
2TY   CZ      CE2     CD2         117.50 3.000
2TY   NX1     CE2     CD2         124.76 3.000
2TY   C1      NX1     CE2         122.73 3.000
2TY   OH      CZ      CE2         124.05 3.000
2TY   OH      CZ      CE1         114.96 3.000
2TY   CE2     CZ      CE1         120.99 3.000
2TY  HH       OH      CZ          109.37 3.000
2TY   C2     C1'     C2'          120.32 3.000
2TY   C2     C1'     C6'          120.26 3.000
2TY  C2'     C1'     C6'          119.42 3.000
2TY  H6'     C6'     C5'          119.98 3.000
2TY  H6'     C6'     C1'          119.75 3.000
2TY  C5'     C6'     C1'          120.27 3.000
2TY  H5'     C5'     C4'          120.04 3.000
2TY  H5'     C5'     C6'          119.87 3.000
2TY  C4'     C5'     C6'          120.08 3.000
2TY  H4'     C4'     C3'          120.08 3.000
2TY  H4'     C4'     C5'          120.04 3.000
2TY  C3'     C4'     C5'          119.87 3.000
2TY  H3'     C3'     C2'          119.81 3.000
2TY  H3'     C3'     C4'          120.02 3.000
2TY  C2'     C3'     C4'          120.17 3.000
2TY  H2'     C2'     C3'          119.90 3.000
2TY  H2'     C2'     C1'          119.91 3.000
2TY  C3'     C2'     C1'          120.18 3.000
2TY  H22      C2     H21          107.26 3.000
2TY  H22      C2      C1          107.27 3.000
2TY  H21      C2      C1          111.74 3.000
2TY  H22      C2     C1'          109.60 3.000
2TY  H21      C2     C1'          110.18 3.000
2TY   C1      C2     C1'          110.68 3.000
2TY  H1       C1      C2          113.10 3.000
2TY  H1       C1      NX1         124.79 3.000
2TY   C2      C1      NX1         121.71 3.000
2TY  HXT      OXT     C           109.73 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
2TY CONST_01       CZ      CE1     CD1     CG           -0.03   0.0 0
2TY CONST_02       CZ      CE2     CD2     CG            0.03   0.0 0
2TY CONST_03       CE2     CD2     CG      CD1          -0.06   0.0 0
2TY CONST_04       CE2     CZ      CE1     CD1          -0.00   0.0 0
2TY CONST_05       CD2     CG      CD1     CE1           0.06   0.0 0
2TY CONST_06       CD2     CE2     CZ      CE1          -0.00   0.0 0
2TY CONST_07      C4'     C5'     C6'     C1'           -0.00   0.0 0
2TY CONST_08      C4'     C3'     C2'     C1'            0.01   0.0 0
2TY CONST_09      C3'     C2'     C1'     C6'           -0.01   0.0 0
2TY CONST_10      C3'     C4'     C5'     C6'           -0.00   0.0 0
2TY CONST_11      C2'     C1'     C6'     C5'            0.01   0.0 0
2TY CONST_12      C2'     C3'     C4'     C5'           -0.00   0.0 0
2TY CONST_13       CE1     CD1     CG      CB          179.98   0.0 0
2TY CONST_14       CE2     CD2     CG      CB         -179.98   0.0 0
2TY CONST_15       NX1     CE2     CD2     CG         -179.96   0.0 0
2TY CONST_16       OH      CZ      CE1     CD1         180.00   0.0 0
2TY CONST_17       CD2     CG      CD1     OX1        -179.98   0.0 0
2TY CONST_18       CZ      CE1     CD1     OX1        -179.99   0.0 0
2TY CONST_19       NX1     CE2     CZ      CE1         179.99   0.0 0
2TY CONST_20       OH      CZ      CE2     CD2         180.00   0.0 0
2TY CONST_21       C2     C1'     C6'     C5'          179.99   0.0 0
2TY CONST_22       C2     C1'     C2'     C3'         -179.99   0.0 0
2TY CONST_23      HE1      CE1     CD1     CG          179.98   0.0 0
2TY CONST_24      HD2      CD2     CG      CD1         179.99   0.0 0
2TY CONST_25      H5'     C5'     C6'     C1'          180.00   0.0 0
2TY CONST_26      H3'     C3'     C2'     C1'         -179.99   0.0 0
2TY CONST_27      H2'     C2'     C1'     C6'          180.00   0.0 0
2TY CONST_28      H4'     C4'     C5'     C6'          180.00   0.0 0
2TY CONST_29      H6'     C6'     C5'     C4'          180.00   0.0 0
2TY CONST_30       HXT     OXT     C       CA          180.00   0.0 0
2TY Var_01         CD1     CG      CB      CA           77.46  30.0 2
2TY Var_02         C1      C2     C1'     C6'          -75.06  30.0 2
2TY Var_03         C2      C1      NX1     CE2         178.10  30.0 2
2TY Var_04        C1'      C2      C1      NX1        -137.36  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
2TY 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
2TY plan-1     CB 0.020
2TY plan-1     CG 0.020
2TY plan-1    CD1 0.020
2TY plan-1    OX1 0.020
2TY plan-1    CE1 0.020
2TY plan-1    CD2 0.020
2TY plan-1    CE2 0.020
2TY plan-1    NX1 0.020
2TY plan-1     CZ 0.020
2TY plan-1     OH 0.020
2TY plan-1    HE1 0.020
2TY plan-1    HD2 0.020
2TY plan-2    C1' 0.020
2TY plan-2    C6' 0.020
2TY plan-2    C5' 0.020
2TY plan-2    C4' 0.020
2TY plan-2    C3' 0.020
2TY plan-2    C2' 0.020
2TY plan-2     C2 0.020
2TY plan-2    H6' 0.020
2TY plan-2    H5' 0.020
2TY plan-2    H4' 0.020
2TY plan-2    H3' 0.020
2TY plan-2    H2' 0.020
2TY plan-3     CA 0.020
2TY plan-3      C 0.020
2TY plan-3      O 0.020
2TY plan-3    OXT 0.020
2TY plan-3    HXT 0.020
