# 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 15:32:53 2012
#
#   Inital geometry file: a 96 line input string
#   Ligand name: O-benzyl-L-tyrosine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccc(OCc2ccccc2)cc1)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
TY5        TY5 'O-benzyl-L-tyrosine      ' L-peptide 37 20 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_TY5
#
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
TY5         O      O   O     .         -6.6466   -0.5344    0.1467
TY5         C      C   C     .         -5.6104   -0.0415    0.6034
TY5         CA     C   CH1   .         -4.1645   -0.4471    0.3270
TY5         N      N   NH2   .         -4.0275   -1.8169   -0.1024
TY5         CB     C   CH2   .         -3.5746    0.5689   -0.6718
TY5         CG     C   CR6   .         -2.0890    0.5343   -0.6786
TY5         CD2    C   CR16  .         -1.3637    1.3924    0.1598
TY5         CE2    C   CR16  .          0.0242    1.3735    0.1669
TY5         CZ     C   CR6   .          0.7046    0.4787   -0.6812
TY5         CE1    C   CR16  .         -0.0065   -0.3836   -1.5231
TY5         CD1    C   CR16  .         -1.4000   -0.3482   -1.5142
TY5         OH     O   O2    .          2.0815    0.5425   -0.5945
TY5         C49    C   CH2   .          2.7339   -0.6714   -0.1939
TY5         C50    C   CR6   .          4.1766   -0.3671    0.0436
TY5         C51    C   CR16  .          4.8773    0.5377   -0.7604
TY5         C52    C   CR16  .          6.2247    0.7968   -0.5081
TY5         C53    C   CR16  .          6.8761    0.1561    0.5449
TY5         C54    C   CR16  .          6.1789   -0.7465    1.3483
TY5         C55    C   CR16  .          4.8335   -1.0088    1.1004
TY5        H32     H   HCH1  .         -3.6104   -0.3388    1.3093
TY5        H       H   HNH2  .         -4.1848   -2.4450    0.6610
TY5        H41     H   HCH2  .         -3.9668    0.3632   -1.7027
TY5        H41A    H   HCH2  .         -3.9317    1.5906   -0.3685
TY5        H43     H   HCR6  .         -1.8991    2.0908    0.8215
TY5        H44     H   HCR6  .          0.6006    2.0428    0.8208
TY5        H46     H   HCR6  .          0.5113   -1.0863   -2.1892
TY5        H47     H   HCR6  .         -1.9622   -1.0254   -2.1756
TY5        H49     H   HCH2  .          2.2470   -1.0626    0.7394
TY5        H49A    H   HCH2  .          2.6333   -1.4305   -1.0181
TY5        H51     H   HCR6  .          4.3599    1.0416   -1.5914
TY5        H52     H   HCR6  .          6.7724    1.5089   -1.1428
TY5        H53     H   HCR6  .          7.9385    0.3615    0.7428
TY5        H54     H   HCR6  .          6.6912   -1.2529    2.1796
TY5        H55     H   HCR6  .          4.2866   -1.7211    1.7357
TY5         OXT    O   OH1   .         -5.7512    0.9997    1.4669
TY5        HXT     H   HOH1  .         -6.6948    1.1973    1.5910
TY5        H2      H   HNH2  .         -4.6664   -2.0304   -0.8427
#
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
TY5   O       C     double        1.235 0.020
TY5   C       CA    single        1.527 0.020
TY5   CA      CB    single        1.542 0.020
TY5   CA      N     single        1.442 0.020
TY5   CA     H32    single        1.133 0.020
TY5   N      H      single        1.001 0.020
TY5   CB      CG    single        1.486 0.020
TY5   CB     H41    single        1.122 0.020
TY5   CB     H41A   single        1.124 0.020
TY5   CG      CD1   aromatic      1.397 0.020
TY5   CG      CD2   aromatic      1.402 0.020
TY5   CD2     CE2   aromatic      1.388 0.020
TY5   CD2    H43    single        1.101 0.020
TY5   CE2     CZ    aromatic      1.408 0.020
TY5   CE2    H44    single        1.099 0.020
TY5   CE1     CZ    aromatic      1.399 0.020
TY5   CZ      OH    single        1.381 0.020
TY5   CD1     CE1   aromatic      1.394 0.020
TY5   CE1    H46    single        1.098 0.020
TY5   CD1    H47    single        1.101 0.020
TY5   OH      C49   single        1.435 0.020
TY5   C49     C50   single        1.493 0.020
TY5   C49    H49    single        1.123 0.020
TY5   C49    H49A   single        1.125 0.020
TY5   C51     C50   aromatic      1.399 0.020
TY5   C50     C55   aromatic      1.400 0.020
TY5   C52     C51   aromatic      1.395 0.020
TY5   C51    H51    single        1.101 0.020
TY5   C52     C53   aromatic      1.394 0.020
TY5   C52    H52    single        1.100 0.020
TY5   C53     C54   aromatic      1.395 0.020
TY5   C53    H53    single        1.100 0.020
TY5   C54     C55   aromatic      1.393 0.020
TY5   C54    H54    single        1.100 0.020
TY5   C55    H55    single        1.100 0.020
TY5   C       OXT   single        1.360 0.020
TY5   OXT    HXT    single        0.972 0.020
TY5   N      H2     single        1.001 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
TY5   OXT     C       CA          114.60 3.000
TY5   OXT     C       O           116.97 3.000
TY5   CA      C       O           128.43 3.000
TY5  H32      CA      CB          108.15 3.000
TY5  H32      CA      N           107.61 3.000
TY5   CB      CA      N           113.37 3.000
TY5  H32      CA      C           106.31 3.000
TY5   N       CA      C           113.34 3.000
TY5   CB      CA      C           107.72 3.000
TY5  H2       N      H            109.26 3.000
TY5  H2       N       CA          111.24 3.000
TY5  H        N       CA          110.73 3.000
TY5  H41A     CB     H41          107.67 3.000
TY5  H41A     CB      CG          109.88 3.000
TY5  H41      CB      CG          109.94 3.000
TY5  H41A     CB      CA          107.61 3.000
TY5  H41      CB      CA          109.92 3.000
TY5   CG      CB      CA          111.72 3.000
TY5   CD1     CG      CD2         119.29 3.000
TY5   CD2     CG      CB          120.02 3.000
TY5   CD1     CG      CB          120.70 3.000
TY5  H43      CD2     CE2         119.46 3.000
TY5  H43      CD2     CG          119.74 3.000
TY5   CE2     CD2     CG          120.80 3.000
TY5  H44      CE2     CZ          119.47 3.000
TY5  H44      CE2     CD2         121.28 3.000
TY5   CZ      CE2     CD2         119.26 3.000
TY5   OH      CZ      CE1         124.95 3.000
TY5   OH      CZ      CE2         114.49 3.000
TY5   CE1     CZ      CE2         120.56 3.000
TY5  H46      CE1     CD1         119.44 3.000
TY5  H46      CE1     CZ          121.32 3.000
TY5   CD1     CE1     CZ          119.25 3.000
TY5  H47      CD1     CE1         119.41 3.000
TY5  H47      CD1     CG          119.74 3.000
TY5   CE1     CD1     CG          120.85 3.000
TY5   C49     OH      CZ          115.57 3.000
TY5  H49A     C49    H49          109.57 3.000
TY5  H49A     C49     C50         109.90 3.000
TY5  H49      C49     C50         110.96 3.000
TY5  H49A     C49     OH          109.00 3.000
TY5  H49      C49     OH          109.24 3.000
TY5   C50     C49     OH          108.13 3.000
TY5   C55     C50     C51         119.69 3.000
TY5   C55     C50     C49         118.68 3.000
TY5   C51     C50     C49         121.63 3.000
TY5  H51      C51     C52         120.36 3.000
TY5  H51      C51     C50         119.64 3.000
TY5   C52     C51     C50         120.00 3.000
TY5  H52      C52     C53         120.04 3.000
TY5  H52      C52     C51         119.79 3.000
TY5   C53     C52     C51         120.17 3.000
TY5  H53      C53     C54         119.99 3.000
TY5  H53      C53     C52         120.09 3.000
TY5   C54     C53     C52         119.92 3.000
TY5  H54      C54     C55         119.84 3.000
TY5  H54      C54     C53         120.02 3.000
TY5   C55     C54     C53         120.14 3.000
TY5  H55      C55     C54         119.96 3.000
TY5  H55      C55     C50         119.96 3.000
TY5   C54     C55     C50         120.08 3.000
TY5  HXT      OXT     C           109.70 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
TY5 CONST_01       CZ      CE1     CD1     CG            0.02   0.0 0
TY5 CONST_02       CZ      CE2     CD2     CG           -0.01   0.0 0
TY5 CONST_03       CE1     CD1     CG      CD2          -0.03   0.0 0
TY5 CONST_04       CE1     CZ      CE2     CD2          -0.00   0.0 0
TY5 CONST_05       CD1     CG      CD2     CE2           0.02   0.0 0
TY5 CONST_06       CD1     CE1     CZ      CE2          -0.00   0.0 0
TY5 CONST_07       C53     C52     C51     C50          -0.03   0.0 0
TY5 CONST_08       C53     C54     C55     C50           0.01   0.0 0
TY5 CONST_09       C54     C55     C50     C51          -0.02   0.0 0
TY5 CONST_10       C54     C53     C52     C51           0.01   0.0 0
TY5 CONST_11       C55     C50     C51     C52           0.03   0.0 0
TY5 CONST_12       C55     C54     C53     C52           0.00   0.0 0
TY5 CONST_13       CE1     CD1     CG      CB         -179.99   0.0 0
TY5 CONST_14       CE2     CD2     CG      CB          179.98   0.0 0
TY5 CONST_15       OH      CZ      CE2     CD2        -179.99   0.0 0
TY5 CONST_16       OH      CZ      CE1     CD1         179.98   0.0 0
TY5 CONST_17       C52     C51     C50     C49         180.00   0.0 0
TY5 CONST_18       C54     C55     C50     C49        -179.99   0.0 0
TY5 CONST_19      H46      CE1     CD1     CG         -179.99   0.0 0
TY5 CONST_20      H44      CE2     CD2     CG          179.99   0.0 0
TY5 CONST_21      H47      CD1     CG      CD2         180.00   0.0 0
TY5 CONST_22      H43      CD2     CE2     CZ         -180.00   0.0 0
TY5 CONST_23      H52      C52     C51     C50         179.98   0.0 0
TY5 CONST_24      H54      C54     C55     C50        -179.99   0.0 0
TY5 CONST_25      H55      C55     C50     C51         179.98   0.0 0
TY5 CONST_26      H53      C53     C52     C51        -179.99   0.0 0
TY5 CONST_27      H51      C51     C52     C53        -179.98   0.0 0
TY5 CONST_28       HXT     OXT     C       O            -0.00   0.0 0
TY5 Var_01         CD1     CG      CB      CA           87.91  30.0 2
TY5 Var_02         C50     C49     OH      CZ         -171.65  30.0 3
TY5 Var_03         C51     C50     C49     OH          -37.37  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
TY5 chir_01   CA      C       CB      N     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
TY5 plan-1     CB 0.020
TY5 plan-1     CG 0.020
TY5 plan-1    CD2 0.020
TY5 plan-1    CE2 0.020
TY5 plan-1     CZ 0.020
TY5 plan-1    CE1 0.020
TY5 plan-1    CD1 0.020
TY5 plan-1     OH 0.020
TY5 plan-1    H43 0.020
TY5 plan-1    H44 0.020
TY5 plan-1    H46 0.020
TY5 plan-1    H47 0.020
TY5 plan-2    C49 0.020
TY5 plan-2    C50 0.020
TY5 plan-2    C51 0.020
TY5 plan-2    C52 0.020
TY5 plan-2    C53 0.020
TY5 plan-2    C54 0.020
TY5 plan-2    C55 0.020
TY5 plan-2    H51 0.020
TY5 plan-2    H52 0.020
TY5 plan-2    H53 0.020
TY5 plan-2    H54 0.020
TY5 plan-2    H55 0.020
TY5 plan-3      O 0.020
TY5 plan-3      C 0.020
TY5 plan-3     CA 0.020
TY5 plan-3    OXT 0.020
TY5 plan-3    HXT 0.020
