# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 16:00:09 2016
#
#   Inital geometry file: a 47 line input string
#   Ligand name: 3-(formylamino)-L-alanine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](CNC=O)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
0RJ        0RJ '3-(formylamino)-L-alanine' L-peptide 16 9 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_0RJ
#
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
0RJ         C      C   C      0    .       1.9356    0.3222   -0.0040
0RJ         O      O   O      0    .       2.8018   -0.2425    0.7207
0RJ         N      N   NH2    0    .       0.6798   -1.8964    0.0445
0RJ         CA     C   CH1    0    .       0.6910   -0.5241   -0.4423
0RJ         CB     C   CH2    0    .      -0.5681    0.2671   -0.0380
0RJ         NG     N   NH1    0    .      -1.7943   -0.3378   -0.5029
0RJ         CD     C   C1     0    .      -3.0247   -0.0563    0.0047
0RJ         OE     O   O      0    .      -3.2614    0.8087    0.8724
0RJ         HA     H   HCH1   0    .       0.7350   -0.5834   -1.5693
0RJ         HB2    H   HCH2   0    .      -0.6146    0.3761    1.0824
0RJ         HB3    H   HCH2   0    .      -0.4704    1.3013   -0.4789
0RJ         HG1    H   HNH1   0    .      -1.6993   -1.1011   -1.1306
0RJ         HD1    H   H      0    .      -3.8476   -0.6641   -0.4478
0RJ         OXT    O   OC    -1    .       2.0046    1.5061   -0.4294
0RJ         H2     H   HNH2   0    .       1.6114   -2.2612   -0.0735
0RJ         H      H   HNH2   0    .       0.5100   -1.8811    1.0353
#
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
0RJ   N       CA    single        1.456 0.020     1.456
0RJ   OE      CD    double        1.248 0.020     1.248
0RJ   CA      C     single        1.568 0.020     1.568
0RJ   CA      CB    single        1.541 0.020     1.541
0RJ   CD      NG    single        1.360 0.020     1.360
0RJ   C       O     deloc         1.263 0.020     1.263
0RJ   CB      NG    single        1.444 0.020     1.444
0RJ   N       H2    single        0.890 0.020     1.040
0RJ   CA      HA    single        0.970 0.020     1.090
0RJ   CB      HB2   single        0.970 0.020     1.090
0RJ   CB      HB3   single        0.970 0.020     1.090
0RJ   NG      HG1   single        0.860 0.020     1.020
0RJ   CD      HD1   single        0.930 0.020     1.080
0RJ   N       H     single        0.860 0.020     1.020
0RJ   C       OXT   deloc         1.260 0.020     1.260
#
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
0RJ   OXT     C       CA          117.15 3.000
0RJ   OXT     C       O           125.20 3.000
0RJ   CA      C       O           117.63 3.000
0RJ   H       N       H2          106.09 3.000
0RJ   H       N       CA          108.45 3.000
0RJ   H2      N       CA          107.16 3.000
0RJ   HA      CA      CB          108.70 3.000
0RJ   HA      CA      N           106.52 3.000
0RJ   CB      CA      N           112.95 3.000
0RJ   HA      CA      C           106.05 3.000
0RJ   CB      CA      C           107.35 3.000
0RJ   N       CA      C           114.92 3.000
0RJ   HB3     CB      HB2         107.67 3.000
0RJ   HB3     CB      NG          109.37 3.000
0RJ   HB2     CB      NG          109.00 3.000
0RJ   HB3     CB      CA          107.29 3.000
0RJ   HB2     CB      CA          110.14 3.000
0RJ   NG      CB      CA          113.22 3.000
0RJ   HG1     NG      CD          118.79 3.000
0RJ   HG1     NG      CB          116.38 3.000
0RJ   CD      NG      CB          124.13 3.000
0RJ   HD1     CD      OE          121.22 3.000
0RJ   HD1     CD      NG          113.70 3.000
0RJ   OE      CD      NG          125.06 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
0RJ CONST_01       OE      CD      NG      CB            4.47   0.0 0
0RJ CONST_02       HG1     NG      CD      OE          174.52   0.0 0
0RJ Var_01         CD      NG      CB      CA          161.62  30.0 3
#
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
0RJ 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
0RJ plan-1     CB 0.020
0RJ plan-1     NG 0.020
0RJ plan-1     CD 0.020
0RJ plan-1     OE 0.020
0RJ plan-1    HG1 0.020
0RJ plan-1    HD1 0.020
0RJ plan-2      C 0.020
0RJ plan-2      O 0.020
0RJ plan-2     CA 0.020
0RJ plan-2    OXT 0.020
