# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 17:27:29 2016
#
#   Inital geometry file: a 60 line input string
#   Ligand name: (2R)-amino(3,5-dihydroxyphenyl)ethanoic acid
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](C(O)=O)c1cc(O)cc(O)c1
#
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
D3P        D3P '(2R)-amino(3,5-dihydroxyphenyl)ethanoic acid' ligand 21 13 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_D3P
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
D3P         N      N   NH2    0    .      -1.4893   -0.6890   -0.2855
D3P         CA     C   CH1    0    .      -0.2743    0.1211   -0.3284
D3P         C      C   C      0    .      -0.5204    1.5963    0.1617
D3P         O      O   O      0    .      -1.2352    1.7473    1.1944
D3P         C1     C   CR6    0    .       0.8242   -0.4962    0.4939
D3P         C2     C   CR16   0    .       1.8880   -1.1609   -0.1236
D3P         C3     C   CR6    0    .       2.8986   -1.7199    0.6708
D3P         O3     O   OH1    0    .       3.9216   -2.3706    0.0057
D3P         C4     C   CR16   0    .       2.8746   -1.6339    2.0681
D3P         C5     C   CR6    0    .       1.7986   -0.9569    2.6593
D3P         O5     O   OH1    0    .       1.8020   -0.8837    4.0387
D3P         C6     C   CR16   0    .       0.7757   -0.3949    1.8893
D3P         OXT    O   OC    -1    .      -0.0240    2.5262   -0.5228
D3P         HN1    H   HNH2   0    .      -2.2046   -0.1812   -0.7761
D3P         HN2    H   HNH2   0    .      -1.7878   -0.7515    0.6736
D3P         HA     H   HCH1   0    .       0.0570    0.1712   -1.4060
D3P         H2     H   HCR6   0    .       1.9423   -1.2463   -1.2167
D3P         H3     H   HOH1   0    .       4.5542   -2.6708    0.6719
D3P         H4     H   HCR6   0    .       3.6655   -2.0702    2.6878
D3P         H5     H   HOH1   0    .       1.0620   -0.3141    4.2952
D3P         H6     H   HCR6   0    .      -0.0544    0.1701    2.3505
#
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
_chem_comp_bond.value_dist_neutron
D3P   N       CA    single        1.461 0.020     1.461
D3P   N       HN1   single        0.890 0.020     1.040
D3P   N       HN2   single        0.890 0.020     1.040
D3P   CA      C     single        1.574 0.020     1.574
D3P   CA      C1    single        1.505 0.020     1.505
D3P   CA      HA    single        0.970 0.020     1.090
D3P   C       O     deloc         1.265 0.020     1.265
D3P   C       OXT   deloc         1.257 0.020     1.257
D3P   C1      C2    aromatic      1.398 0.020     1.398
D3P   C1      C6    aromatic      1.400 0.020     1.400
D3P   C2      C3    aromatic      1.402 0.020     1.402
D3P   C2      H2    single        0.930 0.020     1.080
D3P   C3      O3    single        1.383 0.020     1.383
D3P   C3      C4    aromatic      1.400 0.020     1.400
D3P   O3      H3    single        0.850 0.020     0.980
D3P   C4      C5    aromatic      1.402 0.020     1.402
D3P   C4      H4    single        0.930 0.020     1.080
D3P   C5      O5    single        1.381 0.020     1.381
D3P   C5      C6    aromatic      1.398 0.020     1.398
D3P   O5      H5    single        0.850 0.020     0.980
D3P   C6      H6    single        0.930 0.020     1.080
#
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
D3P   HN2     N       HN1         106.59 3.000
D3P   HN2     N       CA          108.01 3.000
D3P   HN1     N       CA          107.29 3.000
D3P   HA      CA      C1          109.01 3.000
D3P   HA      CA      C           107.56 3.000
D3P   C1      CA      C           109.18 3.000
D3P   HA      CA      N           107.27 3.000
D3P   C1      CA      N           111.32 3.000
D3P   C       CA      N           112.37 3.000
D3P   OXT     C       O           125.41 3.000
D3P   OXT     C       CA          117.52 3.000
D3P   O       C       CA          117.04 3.000
D3P   C6      C1      C2          120.07 3.000
D3P   C6      C1      CA          119.33 3.000
D3P   C2      C1      CA          120.60 3.000
D3P   H2      C2      C3          119.84 3.000
D3P   H2      C2      C1          120.96 3.000
D3P   C3      C2      C1          119.20 3.000
D3P   C4      C3      O3          121.43 3.000
D3P   C4      C3      C2          121.92 3.000
D3P   O3      C3      C2          116.65 3.000
D3P   H3      O3      C3          107.39 3.000
D3P   H4      C4      C5          120.52 3.000
D3P   H4      C4      C3          121.85 3.000
D3P   C5      C4      C3          117.62 3.000
D3P   C6      C5      O5          122.03 3.000
D3P   C6      C5      C4          121.55 3.000
D3P   O5      C5      C4          116.42 3.000
D3P   H5      O5      C5          107.09 3.000
D3P   H6      C6      C5          121.68 3.000
D3P   H6      C6      C1          118.63 3.000
D3P   C5      C6      C1          119.63 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
D3P CONST_01       C4      C3      C2      C1            0.06   0.0 0
D3P CONST_02       C4      C5      C6      C1           -0.53   0.0 0
D3P CONST_03       C5      C6      C1      C2            0.25   0.0 0
D3P CONST_04       C5      C4      C3      C2           -0.31   0.0 0
D3P CONST_05       C6      C1      C2      C3           -0.03   0.0 0
D3P CONST_06       C6      C5      C4      C3            0.55   0.0 0
D3P CONST_07       C3      C2      C1      CA          179.71   0.0 0
D3P CONST_08       C5      C6      C1      CA         -179.49   0.0 0
D3P CONST_09       O3      C3      C2      C1          179.69   0.0 0
D3P CONST_10       O5      C5      C6      C1          179.86   0.0 0
D3P CONST_11       O5      C5      C4      C3         -179.82   0.0 0
D3P CONST_12       C5      C4      C3      O3         -179.93   0.0 0
D3P CONST_13       H6      C6      C1      C2          177.59   0.0 0
D3P CONST_14       H4      C4      C3      C2         -179.93   0.0 0
D3P CONST_15       H2      C2      C3      C4          179.85   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
D3P chir_01   CA      N       C       C1    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
D3P plan-1     CA 0.020
D3P plan-1     C1 0.020
D3P plan-1     C2 0.020
D3P plan-1     C3 0.020
D3P plan-1     O3 0.020
D3P plan-1     C4 0.020
D3P plan-1     C5 0.020
D3P plan-1     O5 0.020
D3P plan-1     C6 0.020
D3P plan-1     H2 0.020
D3P plan-1     H4 0.020
D3P plan-1     H6 0.020
D3P plan-2     CA 0.020
D3P plan-2      C 0.020
D3P plan-2      O 0.020
D3P plan-2    OXT 0.020
