# 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 15:05:20 2012
#
#   Inital geometry file: a 58 line input string
#   Ligand name: (2S)-amino(4-hydroxyphenyl)ethanoic acid
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@H](C(O)=O)c1ccc(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
D4P        D4P '(2S)-amino(4-hydroxyphenyl)ethanoic acid' L-peptide 21 12 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_D4P
#
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
D4P         N      N   NH2   .          1.9896   -2.3059   -2.2842
D4P         CA     C   CH1   .          1.9668   -1.0061   -1.6418
D4P         C      C   C     .          3.1938   -0.2061   -2.0589
D4P         O      O   O     .          4.3355   -0.6075   -2.2950
D4P         C1     C   CR6   .          1.9109   -1.0324   -0.1330
D4P         C2     C   CR16  .          0.8432   -0.4277    0.5352
D4P         C3     C   CR16  .          0.7816   -0.4461    1.9267
D4P         C4     C   CR6   .          1.8031   -1.0782    2.6497
D4P         O4     O   OH1   .          1.8132   -1.1383    4.0224
D4P         C5     C   CR16  .          2.8826   -1.6903    1.9886
D4P         C6     C   CR16  .          2.9257   -1.6611    0.6005
D4P         OXT    O   OH1   .          2.9588    1.1273   -2.1762
D4P        HN1     H   HNH2  .          1.3140   -2.9085   -1.8571
D4P        HN2     H   HNH2  .          2.8987   -2.7217   -2.2166
D4P        HA      H   HCH1  .          1.0530   -0.4619   -2.0352
D4P        H2      H   HCR6  .          0.0426    0.0679   -0.0355
D4P        H3      H   HCR6  .         -0.0584    0.0297    2.4519
D4P        H4      H   HOH1  .          0.8960   -1.0945    4.3319
D4P        H5      H   HCR6  .          3.6722   -2.1800    2.5757
D4P        H6      H   HCR6  .          3.7659   -2.1366    0.0651
D4P        HXT     H   HOH1  .          3.7763    1.5800   -2.4434
#
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
D4P   N       CA    single        1.450 0.020
D4P   N      HN1    single        1.001 0.020
D4P   N      HN2    single        1.002 0.020
D4P   CA      C     single        1.523 0.020
D4P   CA      C1    single        1.510 0.020
D4P   CA     HA     single        1.134 0.020
D4P   C       O     double        1.233 0.020
D4P   C       OXT   single        1.359 0.020
D4P   C1      C2    aromatic      1.397 0.020
D4P   C1      C6    aromatic      1.401 0.020
D4P   C2      C3    aromatic      1.393 0.020
D4P   C2     H2     single        1.101 0.020
D4P   C3      C4    aromatic      1.402 0.020
D4P   C3     H3     single        1.099 0.020
D4P   C4      O4    single        1.374 0.020
D4P   C4      C5    aromatic      1.406 0.020
D4P   O4     H4     single        0.969 0.020
D4P   C5      C6    aromatic      1.389 0.020
D4P   C5     H5     single        1.099 0.020
D4P   C6     H6     single        1.104 0.020
D4P   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
D4P  HN2      N      HN1          109.49 3.000
D4P  HN2      N       CA          110.88 3.000
D4P  HN1      N       CA          109.88 3.000
D4P  HA       CA      C1          108.97 3.000
D4P  HA       CA      C           107.58 3.000
D4P   C1      CA      C           108.22 3.000
D4P  HA       CA      N           106.81 3.000
D4P   C1      CA      N           115.32 3.000
D4P   C       CA      N           109.69 3.000
D4P   OXT     C       O           117.58 3.000
D4P   OXT     C       CA          113.56 3.000
D4P   O       C       CA          128.86 3.000
D4P   C6      C1      C2          119.82 3.000
D4P   C6      C1      CA          120.27 3.000
D4P   C2      C1      CA          119.91 3.000
D4P  H2       C2      C3          119.44 3.000
D4P  H2       C2      C1          120.17 3.000
D4P   C3      C2      C1          120.39 3.000
D4P  H3       C3      C4          120.37 3.000
D4P  H3       C3      C2          120.36 3.000
D4P   C4      C3      C2          119.26 3.000
D4P   C5      C4      O4          116.42 3.000
D4P   C5      C4      C3          120.88 3.000
D4P   O4      C4      C3          122.70 3.000
D4P  H4       O4      C4          108.07 3.000
D4P  H5       C5      C6          121.39 3.000
D4P  H5       C5      C4          119.63 3.000
D4P   C6      C5      C4          118.98 3.000
D4P  H6       C6      C5          119.95 3.000
D4P  H6       C6      C1          119.38 3.000
D4P   C5      C6      C1          120.68 3.000
D4P  HXT      OXT     C           109.59 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
D4P CONST_01       C4      C3      C2      C1            0.00   0.0 0
D4P CONST_02       C4      C5      C6      C1           -0.00   0.0 0
D4P CONST_03       C5      C6      C1      C2           -0.00   0.0 0
D4P CONST_04       C5      C4      C3      C2           -0.00   0.0 0
D4P CONST_05       C6      C1      C2      C3            0.00   0.0 0
D4P CONST_06       C6      C5      C4      C3            0.00   0.0 0
D4P CONST_07       C3      C2      C1      CA          180.00   0.0 0
D4P CONST_08       C5      C6      C1      CA         -180.00   0.0 0
D4P CONST_09       O4      C4      C3      C2         -180.00   0.0 0
D4P CONST_10       C6      C5      C4      O4          180.00   0.0 0
D4P CONST_11      H3       C3      C2      C1          180.00   0.0 0
D4P CONST_12      H5       C5      C6      C1         -180.00   0.0 0
D4P CONST_13      H6       C6      C1      C2          180.00   0.0 0
D4P CONST_14      H2       C2      C3      C4         -180.00   0.0 0
D4P CONST_15       HXT     OXT     C       CA         -180.00   0.0 0
#
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
D4P chir_01   CA      N       C       C1    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
D4P plan-1     CA 0.020
D4P plan-1     C1 0.020
D4P plan-1     C2 0.020
D4P plan-1     C3 0.020
D4P plan-1     C4 0.020
D4P plan-1     O4 0.020
D4P plan-1     C5 0.020
D4P plan-1     C6 0.020
D4P plan-1     H2 0.020
D4P plan-1     H3 0.020
D4P plan-1     H5 0.020
D4P plan-1     H6 0.020
D4P plan-2     CA 0.020
D4P plan-2      C 0.020
D4P plan-2      O 0.020
D4P plan-2    OXT 0.020
D4P plan-2    HXT 0.020
