# 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 15:17:07 2012
#
#   Inital geometry file: a 129 line input string
#   Ligand name: 2-hydroxy-5-({(1E)-1-[(4-methylphenoxy)methyl]-3-oxoprop-1-en-1-yl}amino)-L-tyrosine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: Cc1ccc(OCC(/Nc2cc(C[C@H](N)C(O)=O)c(O)cc2O)=C\C=O)cc1
#
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
MBQ        MBQ '2-hydroxy-5-({(1E)-1-[(4-methylphenoxy)methyl]-3-oxoprop-1-en-1-yl}amino)-L-tyrosine' L-peptide 50 28 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_MBQ
#
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
MBQ         N      N   NH2   .          3.8740   -4.9522    3.0202
MBQ         CA     C   CH1   .          2.8053   -4.1201    2.5078
MBQ         CB     C   CH2   .          3.2284   -3.0787    1.4486
MBQ         CQ1    C   CR6   .          2.3713   -1.8650    1.4713
MBQ         CQ2    C   CR6   .          2.5565   -0.8627    2.4462
MBQ         OQ2    O   OH1   .          3.5594   -1.0548    3.3687
MBQ         CQ3    C   CR16  .          1.7493    0.2798    2.4680
MBQ         CQ4    C   CR6   .          0.7440    0.4268    1.5079
MBQ         OQ4    O   OH1   .         -0.0768    1.5322    1.4863
MBQ         CQ5    C   CR6   .          0.5291   -0.5624    0.5095
MBQ         CQ6    C   CR16  .          1.3617   -1.6982    0.5227
MBQ         NQ5    N   NH1   .         -0.4890   -0.4130   -0.4596
MBQ         CAD    C   C     .         -0.2898   -0.1752   -1.8141
MBQ         CAC    C   C1    .          0.9233    0.1166   -2.3676
MBQ         CAB    C   C1    .          1.2571   -0.0718   -3.7699
MBQ         OAA    O   O     .          2.2793    0.4067   -4.2738
MBQ         CAE    C   CH2   .         -1.5380    0.0277   -2.6589
MBQ         OAF    O   O2    .         -2.7653    0.0088   -1.9339
MBQ         CAG    C   CR6   .         -3.5938   -1.0925   -2.1324
MBQ         CAM    C   CR16  .         -4.2240   -1.3535   -3.3555
MBQ         CAL    C   CR16  .         -5.0385   -2.4771   -3.4745
MBQ         CAJ    C   CR6   .         -5.2315   -3.3395   -2.3890
MBQ         CAK    C   CH3   .         -6.1002   -4.5309   -2.5264
MBQ         CAI    C   CR16  .         -4.5947   -3.0638   -1.1719
MBQ         CAH    C   CR16  .         -3.7771   -1.9467   -1.0339
MBQ         C      C   C     .          1.7345   -5.0094    1.8974
MBQ         OXT    O   OH1   .          0.5133   -4.8813    2.4799
MBQ         O      O   O     .          1.8390   -5.8089    0.9645
MBQ        H       H   HNH2  .          4.2010   -5.5912    2.3212
MBQ        H2      H   HNH2  .          4.6320   -4.3807    3.3378
MBQ        HA      H   HCH1  .          2.3555   -3.5664    3.3879
MBQ        HB2     H   HCH2  .          4.2891   -2.7677    1.6578
MBQ        HB3     H   HCH2  .          3.2028   -3.5555    0.4323
MBQ        HQ2     H   HOH1  .          3.1596   -1.0666    4.2513
MBQ        HQ3     H   HCR6  .          1.9020    1.0553    3.2316
MBQ        HQ4     H   HOH1  .         -0.8002    1.3835    2.1137
MBQ        HQ6     H   HCR6  .          1.2150   -2.4824   -0.2420
MBQ        HQ5     H   HNH1  .         -1.4355   -0.4831   -0.1334
MBQ        HAC     H   H     .          1.6968    0.6417   -1.7824
MBQ        HAB     H   H     .          0.6948   -0.8652   -4.3155
MBQ        HAE1    H   HCH2  .         -1.5358   -0.7217   -3.4923
MBQ        HAE2    H   HCH2  .         -1.5184    1.0732   -3.0790
MBQ        HAM     H   HCR6  .         -4.0799   -0.6840   -4.2150
MBQ        HAL     H   HCR6  .         -5.5359   -2.6878   -4.4338
MBQ        HAK3    H   HCH3  .         -5.7747   -5.3463   -1.8343
MBQ        HAK2    H   HCH3  .         -7.1585   -4.2615   -2.2774
MBQ        HAK1    H   HCH3  .         -6.0765   -4.9249   -3.5723
MBQ        HAI     H   HCR6  .         -4.7423   -3.7382   -0.3143
MBQ        HAH     H   HCR6  .         -3.2771   -1.7291   -0.0800
MBQ        HO1     H   HOH1  .         -0.1196   -5.4753    2.0424
#
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
MBQ   N       CA    single        1.448 0.020
MBQ   N      H      single        1.002 0.020
MBQ   N      H2     single        1.001 0.020
MBQ   CA      CB    single        1.545 0.020
MBQ   CA      C     single        1.520 0.020
MBQ   CA     HA     single        1.133 0.020
MBQ   CB      CQ1   single        1.486 0.020
MBQ   CB     HB2    single        1.125 0.020
MBQ   CB     HB3    single        1.123 0.020
MBQ   CQ1     CQ2   aromatic      1.410 0.020
MBQ   CQ1     CQ6   aromatic      1.395 0.020
MBQ   CQ2     OQ2   single        1.376 0.020
MBQ   CQ2     CQ3   aromatic      1.399 0.020
MBQ   OQ2    HQ2    single        0.969 0.020
MBQ   CQ3     CQ4   aromatic      1.398 0.020
MBQ   CQ3    HQ3    single        1.099 0.020
MBQ   CQ4     OQ4   single        1.377 0.020
MBQ   CQ4     CQ5   aromatic      1.422 0.020
MBQ   OQ4    HQ4    single        0.969 0.020
MBQ   CQ5     CQ6   aromatic      1.408 0.020
MBQ   CQ5     NQ5   single        1.414 0.020
MBQ   CQ6    HQ6    single        1.105 0.020
MBQ   NQ5     CAD   single        1.390 0.020
MBQ   NQ5    HQ5    single        1.004 0.020
MBQ   CAD     CAC   double        1.365 0.020
MBQ   CAD     CAE   single        1.521 0.020
MBQ   CAC     CAB   single        1.454 0.020
MBQ   CAC    HAC    single        1.103 0.020
MBQ   CAB     OAA   double        1.236 0.020
MBQ   CAB    HAB    single        1.115 0.020
MBQ   CAE     OAF   single        1.426 0.020
MBQ   CAE    HAE1   single        1.121 0.020
MBQ   CAE    HAE2   single        1.127 0.020
MBQ   OAF     CAG   single        1.392 0.020
MBQ   CAG     CAM   aromatic      1.400 0.020
MBQ   CAG     CAH   aromatic      1.404 0.020
MBQ   CAM     CAL   aromatic      1.393 0.020
MBQ   CAM    HAM    single        1.099 0.020
MBQ   CAL     CAJ   aromatic      1.400 0.020
MBQ   CAL    HAL    single        1.101 0.020
MBQ   CAJ     CAK   single        1.481 0.020
MBQ   CAJ     CAI   aromatic      1.401 0.020
MBQ   CAK    HAK3   single        1.118 0.020
MBQ   CAK    HAK2   single        1.120 0.020
MBQ   CAK    HAK1   single        1.118 0.020
MBQ   CAI     CAH   aromatic      1.391 0.020
MBQ   CAI    HAI    single        1.101 0.020
MBQ   CAH    HAH    single        1.099 0.020
MBQ   C       OXT   single        1.359 0.020
MBQ   C       O     double        1.233 0.020
MBQ  HO1      OXT   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
MBQ  H2       N      H            109.78 3.000
MBQ  H2       N       CA          110.06 3.000
MBQ  H        N       CA          111.13 3.000
MBQ  HA       CA      C           108.55 3.000
MBQ  HA       CA      CB          108.17 3.000
MBQ   C       CA      CB          108.19 3.000
MBQ  HA       CA      N           107.40 3.000
MBQ   C       CA      N           109.02 3.000
MBQ   CB      CA      N           115.34 3.000
MBQ  HB3      CB     HB2          107.89 3.000
MBQ  HB3      CB      CQ1         110.33 3.000
MBQ  HB2      CB      CQ1         108.38 3.000
MBQ  HB3      CB      CA          109.15 3.000
MBQ  HB2      CB      CA          108.49 3.000
MBQ   CQ1     CB      CA          112.47 3.000
MBQ   CQ6     CQ1     CQ2         118.68 3.000
MBQ   CQ6     CQ1     CB          120.31 3.000
MBQ   CQ2     CQ1     CB          121.01 3.000
MBQ   CQ3     CQ2     OQ2         121.60 3.000
MBQ   CQ3     CQ2     CQ1         121.02 3.000
MBQ   OQ2     CQ2     CQ1         117.38 3.000
MBQ  HQ2      OQ2     CQ2         108.15 3.000
MBQ  HQ3      CQ3     CQ4         120.20 3.000
MBQ  HQ3      CQ3     CQ2         120.45 3.000
MBQ   CQ4     CQ3     CQ2         119.35 3.000
MBQ   CQ5     CQ4     OQ4         117.22 3.000
MBQ   CQ5     CQ4     CQ3         121.19 3.000
MBQ   OQ4     CQ4     CQ3         121.60 3.000
MBQ  HQ4      OQ4     CQ4         108.15 3.000
MBQ   NQ5     CQ5     CQ6         121.16 3.000
MBQ   NQ5     CQ5     CQ4         121.12 3.000
MBQ   CQ6     CQ5     CQ4         117.72 3.000
MBQ  HQ6      CQ6     CQ5         119.16 3.000
MBQ  HQ6      CQ6     CQ1         118.80 3.000
MBQ   CQ5     CQ6     CQ1         122.04 3.000
MBQ  HQ5      NQ5     CAD         117.65 3.000
MBQ  HQ5      NQ5     CQ5         116.68 3.000
MBQ   CAD     NQ5     CQ5         125.67 3.000
MBQ   CAE     CAD     CAC         118.40 3.000
MBQ   CAE     CAD     NQ5         116.53 3.000
MBQ   CAC     CAD     NQ5         124.00 3.000
MBQ  HAC      CAC     CAB         114.37 3.000
MBQ  HAC      CAC     CAD         120.66 3.000
MBQ   CAB     CAC     CAD         124.58 3.000
MBQ  HAB      CAB     OAA         119.54 3.000
MBQ  HAB      CAB     CAC         116.65 3.000
MBQ   OAA     CAB     CAC         122.20 3.000
MBQ  HAE2     CAE    HAE1         110.06 3.000
MBQ  HAE2     CAE     OAF         102.52 3.000
MBQ  HAE1     CAE     OAF         111.78 3.000
MBQ  HAE2     CAE     CAD         108.45 3.000
MBQ  HAE1     CAE     CAD         108.80 3.000
MBQ   OAF     CAE     CAD         114.99 3.000
MBQ   CAG     OAF     CAE         116.76 3.000
MBQ   CAH     CAG     CAM         120.76 3.000
MBQ   CAH     CAG     OAF         116.59 3.000
MBQ   CAM     CAG     OAF         122.66 3.000
MBQ  HAM      CAM     CAL         120.09 3.000
MBQ  HAM      CAM     CAG         120.70 3.000
MBQ   CAL     CAM     CAG         119.21 3.000
MBQ  HAL      CAL     CAJ         119.71 3.000
MBQ  HAL      CAL     CAM         119.54 3.000
MBQ   CAJ     CAL     CAM         120.76 3.000
MBQ   CAI     CAJ     CAK         120.37 3.000
MBQ   CAI     CAJ     CAL         119.32 3.000
MBQ   CAK     CAJ     CAL         120.30 3.000
MBQ  HAK1     CAK    HAK2         108.23 3.000
MBQ  HAK1     CAK    HAK3         108.42 3.000
MBQ  HAK2     CAK    HAK3         108.24 3.000
MBQ  HAK1     CAK     CAJ         110.97 3.000
MBQ  HAK2     CAK     CAJ         109.89 3.000
MBQ  HAK3     CAK     CAJ         111.01 3.000
MBQ  HAI      CAI     CAH         119.56 3.000
MBQ  HAI      CAI     CAJ         119.68 3.000
MBQ   CAH     CAI     CAJ         120.76 3.000
MBQ  HAH      CAH     CAI         120.84 3.000
MBQ  HAH      CAH     CAG         119.97 3.000
MBQ   CAI     CAH     CAG         119.20 3.000
MBQ   O       C       OXT         117.49 3.000
MBQ   O       C       CA          128.57 3.000
MBQ   OXT     C       CA          113.94 3.000
MBQ  HO1      OXT     C           109.55 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
MBQ CONST_01       CQ4     CQ3     CQ2     CQ1           0.05   0.0 0
MBQ CONST_02       CQ4     CQ5     CQ6     CQ1          -0.19   0.0 0
MBQ CONST_03       CQ5     CQ6     CQ1     CQ2           0.14   0.0 0
MBQ CONST_04       CQ5     CQ4     CQ3     CQ2          -0.10   0.0 0
MBQ CONST_05       CQ6     CQ1     CQ2     CQ3          -0.07   0.0 0
MBQ CONST_06       CQ6     CQ5     CQ4     CQ3           0.17   0.0 0
MBQ CONST_07       CAJ     CAL     CAM     CAG           0.07   0.0 0
MBQ CONST_08       CAJ     CAI     CAH     CAG          -0.03   0.0 0
MBQ CONST_09       CAI     CAH     CAG     CAM           0.08   0.0 0
MBQ CONST_10       CAI     CAJ     CAL     CAM          -0.02   0.0 0
MBQ CONST_11       CAH     CAG     CAM     CAL          -0.10   0.0 0
MBQ CONST_12       CAH     CAI     CAJ     CAL           0.00   0.0 0
MBQ CONST_13       CQ3     CQ2     CQ1     CB         -179.98   0.0 0
MBQ CONST_14       CQ5     CQ6     CQ1     CB         -179.94   0.0 0
MBQ CONST_15       NQ5     CQ5     CQ6     CQ1        -179.94   0.0 0
MBQ CONST_16       OQ4     CQ4     CQ3     CQ2        -180.00   0.0 0
MBQ CONST_17       CQ6     CQ1     CQ2     OQ2         179.98   0.0 0
MBQ CONST_18       CQ4     CQ3     CQ2     OQ2         180.00   0.0 0
MBQ CONST_19       NQ5     CQ5     CQ4     CQ3         179.92   0.0 0
MBQ CONST_20       CQ6     CQ5     CQ4     OQ4        -179.93   0.0 0
MBQ CONST_21       CAL     CAM     CAG     OAF        -180.00   0.0 0
MBQ CONST_22       CAI     CAH     CAG     OAF         179.98   0.0 0
MBQ CONST_23       CAK     CAJ     CAL     CAM         179.97   0.0 0
MBQ CONST_24       CAH     CAI     CAJ     CAK        -179.99   0.0 0
MBQ CONST_25      HQ3      CQ3     CQ2     CQ1        -179.97   0.0 0
MBQ CONST_26      HQ6      CQ6     CQ1     CQ2         180.00   0.0 0
MBQ CONST_27      HAL      CAL     CAM     CAG        -179.95   0.0 0
MBQ CONST_28      HAI      CAI     CAH     CAG         179.97   0.0 0
MBQ CONST_29      HAH      CAH     CAG     CAM        -179.94   0.0 0
MBQ CONST_30      HAM      CAM     CAL     CAJ         179.97   0.0 0
MBQ CONST_31       CAD     NQ5     CQ5     CQ4         110.40   0.0 0
MBQ CONST_32       CAD     NQ5     CQ5     CQ6         -69.86   0.0 0
MBQ CONST_33      HQ5      NQ5     CQ5     CQ4         -69.40   0.0 0
MBQ CONST_34       CAC     CAD     NQ5     CQ5          -8.73   0.0 0
MBQ CONST_35       CAE     CAD     NQ5     CQ5        -176.71   0.0 0
MBQ CONST_36       HO1     OXT     C       CA          179.99   0.0 0
MBQ Var_01         CQ2     CQ1     CB      CA           78.66  30.0 2
MBQ Var_02         CAD     NQ5     CQ5     CQ4         110.40  30.0 2
MBQ Var_03         CAM     CAG     OAF     CAE         -66.71  30.0 2
MBQ Var_04        HAK3     CAK     CAJ     CAL         151.52  30.0 2
MBQ Var_05         CAC     CAD     NQ5     CQ5          -8.73  30.0 2
MBQ Var_06        HAE1     CAE     OAF     CAG          15.06  30.0 1
MBQ Var_07         CAB     CAC     CAD     NQ5         158.17  30.0 2
MBQ Var_08         OAF     CAE     CAD     NQ5           2.78  30.0 3
MBQ Var_09         OAA     CAB     CAC     CAD         167.67  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
MBQ 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
MBQ plan-1     CB 0.020
MBQ plan-1    CQ1 0.020
MBQ plan-1    CQ2 0.020
MBQ plan-1    OQ2 0.020
MBQ plan-1    CQ3 0.020
MBQ plan-1    CQ4 0.020
MBQ plan-1    OQ4 0.020
MBQ plan-1    CQ5 0.020
MBQ plan-1    CQ6 0.020
MBQ plan-1    NQ5 0.020
MBQ plan-1    HQ3 0.020
MBQ plan-1    HQ6 0.020
MBQ plan-2    OAF 0.020
MBQ plan-2    CAG 0.020
MBQ plan-2    CAM 0.020
MBQ plan-2    CAL 0.020
MBQ plan-2    CAJ 0.020
MBQ plan-2    CAK 0.020
MBQ plan-2    CAI 0.020
MBQ plan-2    CAH 0.020
MBQ plan-2    HAM 0.020
MBQ plan-2    HAL 0.020
MBQ plan-2    HAI 0.020
MBQ plan-2    HAH 0.020
MBQ plan-3    CQ5 0.020
MBQ plan-3    NQ5 0.020
MBQ plan-3    CAD 0.020
MBQ plan-3    HQ5 0.020
MBQ plan-4     CA 0.020
MBQ plan-4      C 0.020
MBQ plan-4    OXT 0.020
MBQ plan-4      O 0.020
MBQ plan-4    HO1 0.020
