# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 26 19:52:03 2016
#
#   Inital geometry file: a 60 line input string
#   Ligand name: (2R)-amino(3,4-dihydroxyphenyl)ethanoic acid
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](C(O)=O)c1ccc(O)c(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
NTR        NTR '(2R)-amino(3,4-dihydroxyphenyl)ethanoic acid' L-peptide 21 13 .
2016-04-26 2016-04-26
;
CIF prepared directly in eLBOW
;
#
data_comp_NTR
#
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
NTR         N      N   NH2    0    .       5.3450   -1.5234    0.0399
NTR         CA     C   CH1    0    .       4.0749   -2.2148   -0.1658
NTR         CG     C   CR6    0    .       2.9507   -1.5559    0.5824
NTR         CD1    C   CR16   0    .       1.9040   -0.9384   -0.1159
NTR         CD2    C   CR16   0    .       2.9399   -1.5779    1.9813
NTR         CE1    C   CR16   0    .       0.8506   -0.3374    0.5660
NTR         CE2    C   CR6    0    .       1.8873   -0.9681    2.6748
NTR         CZ     C   CR6    0    .       0.8434   -0.3451    1.9638
NTR         OH     O   OH1    0    .      -0.1521    0.2662    2.7132
NTR         OE3    O   OH1    0    .       1.9279   -0.9825    4.0530
NTR         C      C   C      0    .       4.1346   -3.7347    0.2434
NTR         O      O   O      0    .       4.8094   -4.0250    1.2706
NTR         OXT    O   OC    -1    .       3.5376   -4.5559   -0.4989
NTR         H      H   HNH2   0    .       6.0642   -2.0962   -0.3672
NTR         H2     H   HNH2   0    .       5.5306   -1.4949    1.0286
NTR         HA     H   HCH1   0    .       3.8546   -2.1746   -1.2721
NTR         HD1    H   HCR6   0    .       1.9122   -0.9377   -1.2155
NTR         HD2    H   HCR6   0    .       3.7364   -2.1122    2.5271
NTR         HE1    H   HCR6   0    .       0.0264    0.1384    0.0182
NTR         HH     H   HOH1   0    .      -0.9588    0.2318    2.1828
NTR         HE3    H   HOH1   0    .       1.0774   -0.6437    4.3687
#
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
NTR   N       CA    single        1.461 0.020     1.461
NTR   N       H     single        0.860 0.020     1.020
NTR   N       H2    single        0.890 0.020     1.040
NTR   CA      CG    single        1.503 0.020     1.503
NTR   CA      C     single        1.575 0.020     1.575
NTR   CA      HA    single        0.970 0.020     1.090
NTR   CG      CD1   aromatic      1.402 0.020     1.402
NTR   CG      CD2   aromatic      1.399 0.020     1.399
NTR   CD1     CE1   aromatic      1.391 0.020     1.391
NTR   CD1     HD1   single        0.930 0.020     1.080
NTR   CD2     CE2   aromatic      1.400 0.020     1.400
NTR   CD2     HD2   single        0.930 0.020     1.080
NTR   CE1     CZ    aromatic      1.398 0.020     1.398
NTR   CE1     HE1   single        0.930 0.020     1.080
NTR   CE2     CZ    aromatic      1.408 0.020     1.408
NTR   CE2     OE3   single        1.379 0.020     1.379
NTR   CZ      OH    single        1.388 0.020     1.388
NTR   OH      HH    single        0.850 0.020     0.980
NTR   OE3     HE3   single        0.850 0.020     0.980
NTR   C       O     deloc         1.263 0.020     1.263
NTR   C       OXT   deloc         1.258 0.020     1.258
#
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
NTR   H2      N       H           106.38 3.000
NTR   H2      N       CA          108.18 3.000
NTR   H       N       CA          107.17 3.000
NTR   HA      CA      C           107.24 3.000
NTR   HA      CA      CG          109.05 3.000
NTR   C       CA      CG          108.79 3.000
NTR   HA      CA      N           106.91 3.000
NTR   C       CA      N           112.79 3.000
NTR   CG      CA      N           111.89 3.000
NTR   CD2     CG      CD1         119.95 3.000
NTR   CD2     CG      CA          119.78 3.000
NTR   CD1     CG      CA          120.26 3.000
NTR   HD1     CD1     CE1         119.70 3.000
NTR   HD1     CD1     CG          119.53 3.000
NTR   CE1     CD1     CG          120.77 3.000
NTR   HD2     CD2     CE2         120.56 3.000
NTR   HD2     CD2     CG          119.77 3.000
NTR   CE2     CD2     CG          119.61 3.000
NTR   HE1     CE1     CZ          119.83 3.000
NTR   HE1     CE1     CD1         120.72 3.000
NTR   CZ      CE1     CD1         119.45 3.000
NTR   OE3     CE2     CZ          122.07 3.000
NTR   OE3     CE2     CD2         117.93 3.000
NTR   CZ      CE2     CD2         119.99 3.000
NTR   OH      CZ      CE2         117.00 3.000
NTR   OH      CZ      CE1         122.77 3.000
NTR   CE2     CZ      CE1         120.23 3.000
NTR   HH      OH      CZ          106.66 3.000
NTR   HE3     OE3     CE2         107.24 3.000
NTR   OXT     C       O           125.71 3.000
NTR   OXT     C       CA          117.31 3.000
NTR   O       C       CA          116.96 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
NTR CONST_01       CZ      CE1     CD1     CG            0.36   0.0 0
NTR CONST_02       CZ      CE2     CD2     CG            0.42   0.0 0
NTR CONST_03       CE2     CD2     CG      CD1          -0.70   0.0 0
NTR CONST_04       CE2     CZ      CE1     CD1          -0.64   0.0 0
NTR CONST_05       CE1     CD1     CG      CD2           0.32   0.0 0
NTR CONST_06       CE1     CZ      CE2     CD2           0.25   0.0 0
NTR CONST_07       CE1     CD1     CG      CA          179.32   0.0 0
NTR CONST_08       CE2     CD2     CG      CA         -179.71   0.0 0
NTR CONST_09       OE3     CE2     CD2     CG         -178.47   0.0 0
NTR CONST_10       OH      CZ      CE1     CD1         178.11   0.0 0
NTR CONST_11       OH      CZ      CE2     CD2        -178.57   0.0 0
NTR CONST_12       OE3     CE2     CZ      CE1         179.10   0.0 0
NTR CONST_13       HE1     CE1     CD1     CG         -179.46   0.0 0
NTR CONST_14       HD2     CD2     CG      CD1         176.68   0.0 0
NTR CONST_15       HD1     CD1     CG      CD2        -179.13   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
NTR chir_01   CA      N       CG      C     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
NTR plan-1     CA 0.020
NTR plan-1     CG 0.020
NTR plan-1    CD1 0.020
NTR plan-1    CD2 0.020
NTR plan-1    CE1 0.020
NTR plan-1    CE2 0.020
NTR plan-1     CZ 0.020
NTR plan-1     OH 0.020
NTR plan-1    OE3 0.020
NTR plan-1    HD1 0.020
NTR plan-1    HD2 0.020
NTR plan-1    HE1 0.020
NTR plan-2     CA 0.020
NTR plan-2      C 0.020
NTR plan-2      O 0.020
NTR plan-2    OXT 0.020
