# 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 15:05:44 2012
#
#   Inital geometry file: a 66 line input string
#   Ligand name: 3-hydroxy-L-tyrosine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccc(O)c(O)c1)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
DAH        DAH '3-hydroxy-L-tyrosine     ' L-peptide 25 14 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_DAH
#
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
DAH         N      N   NH2   .          2.1413    1.5359    0.9405
DAH         CA     C   CH1   .          2.0772    0.2086    0.3705
DAH         C      C   C     .          3.4706   -0.2826    0.0135
DAH         O      O   O     .          4.3895    0.3265   -0.5389
DAH         CB     C   CH2   .          1.2151    0.0535   -0.9021
DAH         CG     C   CR6   .         -0.2356    0.1046   -0.5795
DAH         CD1    C   CR16  .         -0.9185    1.3254   -0.6012
DAH         CD2    C   CR16  .         -0.9169   -1.0731   -0.2538
DAH         CE1    C   CR16  .         -2.2775    1.3860   -0.3008
DAH         CE2    C   CR6   .         -2.2827   -1.0247    0.0499
DAH         CZ     C   CR6   .         -2.9634    0.2133    0.0252
DAH         OE2    O   OH1   .         -2.9024   -2.2104    0.3628
DAH         OZ     O   OH1   .         -4.3073    0.1747    0.3365
DAH         OXT    O   OH1   .          3.6985   -1.5759    0.3670
DAH        H       H   HNH2  .          2.0145    2.2369    0.2359
DAH        H2      H   HNH2  .          1.4361    1.6358    1.6453
DAH        HA      H   HCH1  .          1.6532   -0.4753    1.1683
DAH        HB2     H   HCH2  .          1.4778    0.8642   -1.6335
DAH        HB3     H   HCH2  .          1.4691   -0.9309   -1.3792
DAH        HD1     H   HCR6  .         -0.3800    2.2497   -0.8577
DAH        HD2     H   HCR6  .         -0.3968   -2.0422   -0.2316
DAH        HE1     H   HCR6  .         -2.8085    2.3480   -0.3195
DAH        HE2     H   HOH1  .         -3.8244   -2.0158    0.5929
DAH        HZ      H   HOH1  .         -4.6849    1.0418    0.1298
DAH        HXT     H   HOH1  .          4.6019   -1.8297    0.1136
#
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
DAH   N       CA    single        1.446 0.020
DAH   N      H      single        1.002 0.020
DAH   N      H2     single        1.002 0.020
DAH   CA      C     single        1.520 0.020
DAH   CA      CB    single        1.545 0.020
DAH   CA     HA     single        1.133 0.020
DAH   C       O     double        1.233 0.020
DAH   C       OXT   single        1.360 0.020
DAH   CB      CG    single        1.487 0.020
DAH   CB     HB2    single        1.123 0.020
DAH   CB     HB3    single        1.123 0.020
DAH   CG      CD1   aromatic      1.399 0.020
DAH   CG      CD2   aromatic      1.399 0.020
DAH   CD1     CE1   aromatic      1.393 0.020
DAH   CD1    HD1    single        1.100 0.020
DAH   CD2     CE2   aromatic      1.400 0.020
DAH   CD2    HD2    single        1.100 0.020
DAH   CE1     CZ    aromatic      1.397 0.020
DAH   CE1    HE1    single        1.099 0.020
DAH   CE2     CZ    aromatic      1.413 0.020
DAH   CE2     OE2   single        1.374 0.020
DAH   CZ      OZ    single        1.380 0.020
DAH   OE2    HE2    single        0.970 0.020
DAH   OZ     HZ     single        0.968 0.020
DAH   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
DAH  H2       N      H            109.63 3.000
DAH  H2       N       CA          109.72 3.000
DAH  H        N       CA          111.06 3.000
DAH  HA       CA      CB          108.10 3.000
DAH  HA       CA      C           108.26 3.000
DAH   CB      CA      C           106.59 3.000
DAH  HA       CA      N           107.04 3.000
DAH   CB      CA      N           116.21 3.000
DAH   C       CA      N           110.40 3.000
DAH   OXT     C       O           117.48 3.000
DAH   OXT     C       CA          113.57 3.000
DAH   O       C       CA          128.96 3.000
DAH  HB3      CB     HB2          107.65 3.000
DAH  HB3      CB      CG          110.06 3.000
DAH  HB2      CB      CG          110.16 3.000
DAH  HB3      CB      CA          108.16 3.000
DAH  HB2      CB      CA          109.48 3.000
DAH   CG      CB      CA          111.24 3.000
DAH   CD2     CG      CD1         120.04 3.000
DAH   CD2     CG      CB          119.78 3.000
DAH   CD1     CG      CB          120.19 3.000
DAH  HD1      CD1     CE1         119.43 3.000
DAH  HD1      CD1     CG          119.86 3.000
DAH   CE1     CD1     CG          120.71 3.000
DAH  HD2      CD2     CE2         119.17 3.000
DAH  HD2      CD2     CG          121.07 3.000
DAH   CE2     CD2     CG          119.76 3.000
DAH  HE1      CE1     CZ          120.10 3.000
DAH  HE1      CE1     CD1         120.38 3.000
DAH   CZ      CE1     CD1         119.52 3.000
DAH   OE2     CE2     CZ          122.87 3.000
DAH   OE2     CE2     CD2         117.36 3.000
DAH   CZ      CE2     CD2         119.77 3.000
DAH   OZ      CZ      CE2         116.15 3.000
DAH   OZ      CZ      CE1         123.66 3.000
DAH   CE2     CZ      CE1         120.19 3.000
DAH  HE2      OE2     CE2         108.03 3.000
DAH  HZ       OZ      CZ          107.85 3.000
DAH  HXT      OXT     C           109.65 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
DAH CONST_01       CZ      CE1     CD1     CG            0.00   0.0 0
DAH CONST_02       CZ      CE2     CD2     CG           -0.00   0.0 0
DAH CONST_03       CE2     CD2     CG      CD1           0.00   0.0 0
DAH CONST_04       CE2     CZ      CE1     CD1           0.00   0.0 0
DAH CONST_05       CE1     CD1     CG      CD2          -0.00   0.0 0
DAH CONST_06       CE1     CZ      CE2     CD2          -0.00   0.0 0
DAH CONST_07       CE1     CD1     CG      CB         -180.00   0.0 0
DAH CONST_08       CE2     CD2     CG      CB         -180.00   0.0 0
DAH CONST_09       OE2     CE2     CD2     CG          180.00   0.0 0
DAH CONST_10       OZ      CZ      CE1     CD1         180.00   0.0 0
DAH CONST_11       OZ      CZ      CE2     CD2        -180.00   0.0 0
DAH CONST_12       OE2     CE2     CZ      CE1         180.00   0.0 0
DAH CONST_13      HE1      CE1     CD1     CG         -180.00   0.0 0
DAH CONST_14      HD2      CD2     CG      CD1        -180.00   0.0 0
DAH CONST_15      HD1      CD1     CG      CD2         180.00   0.0 0
DAH CONST_16       HXT     OXT     C       CA         -180.00   0.0 0
DAH Var_01         CD1     CG      CB      CA           91.09  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
DAH chir_01   CA      N       C       CB    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
DAH plan-1     CB 0.020
DAH plan-1     CG 0.020
DAH plan-1    CD1 0.020
DAH plan-1    CD2 0.020
DAH plan-1    CE1 0.020
DAH plan-1    CE2 0.020
DAH plan-1     CZ 0.020
DAH plan-1    OE2 0.020
DAH plan-1     OZ 0.020
DAH plan-1    HD1 0.020
DAH plan-1    HD2 0.020
DAH plan-1    HE1 0.020
DAH plan-2     CA 0.020
DAH plan-2      C 0.020
DAH plan-2      O 0.020
DAH plan-2    OXT 0.020
DAH plan-2    HXT 0.020
