# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 16:04:05 2016
#
#   Inital geometry file: a 54 line input string
#   Ligand name: D-alloisoleucine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@@H](N)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
28J        28J 'D-alloisoleucine         ' ligand 21 9 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_28J
#
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
28J         N      N   NH2    0    .       0.4104    1.7937   -0.6753
28J         CA     C   CH1    0    .       0.3625    0.3376   -0.6662
28J         CB     C   CH1    0    .      -0.8435   -0.2358    0.0997
28J         CG2    C   CH3    0    .      -0.8414    0.2014    1.5490
28J         CG1    C   CH2    0    .      -2.1504    0.1225   -0.5898
28J         CD1    C   CH3    0    .      -3.3135   -0.6864   -0.0741
28J         C      C   C      0    .       1.6545   -0.3447   -0.1055
28J         O      O   O      0    .       2.4594    0.3640    0.5655
28J         H20    H   HNH2   0    .       0.3813    2.1159    0.2771
28J         H21    H   HCH1   0    .       0.2672    0.0136   -1.7441
28J         H22    H   HCH1   0    .      -0.7114   -1.3563    0.0669
28J         H23    H   HCH3   0    .      -1.2150    1.2481    1.6581
28J         H24    H   HCH3   0    .      -1.4987   -0.4650    2.1587
28J         H25    H   HCH3   0    .       0.2016    0.1488    1.9522
28J         H26    H   HCH2   0    .      -2.3604    1.2153   -0.4510
28J         H27    H   HCH2   0    .      -2.0399   -0.0541   -1.6926
28J         H28    H   HCH3   0    .      -3.1250   -1.7789   -0.2109
28J         H29    H   HCH3   0    .      -3.4755   -0.4949    1.0143
28J         H30    H   HCH3   0    .      -4.2499   -0.4189   -0.6214
28J         H2     H   HNH2   0    .       1.3152    2.0580   -1.0287
28J         OXT    O   OC    -1    .       1.8244   -1.5680   -0.3643
#
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
28J   CG2     CB    single        1.514 0.020     1.514
28J   CB      CG1   single        1.520 0.020     1.520
28J   CB      CA    single        1.539 0.020     1.539
28J   CG1     CD1   single        1.508 0.020     1.508
28J   CA      N     single        1.457 0.020     1.457
28J   CA      C     single        1.565 0.020     1.565
28J   C       O     deloc         1.265 0.020     1.265
28J   N       H20   single        0.890 0.020     1.040
28J   CA      H21   single        0.970 0.020     1.090
28J   CB      H22   single        0.970 0.020     1.090
28J   CG2     H23   single        0.970 0.020     1.090
28J   CG2     H24   single        0.970 0.020     1.090
28J   CG2     H25   single        0.970 0.020     1.090
28J   CG1     H26   single        0.970 0.020     1.090
28J   CG1     H27   single        0.970 0.020     1.090
28J   CD1     H28   single        0.970 0.020     1.090
28J   CD1     H29   single        0.970 0.020     1.090
28J   CD1     H30   single        0.970 0.020     1.090
28J   N       H2    single        0.890 0.020     1.040
28J   C       OXT   deloc         1.262 0.020     1.262
#
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
28J   H2      N       H20         105.91 3.000
28J   H2      N       CA          107.10 3.000
28J   H20     N       CA          108.26 3.000
28J   H21     CA      C           106.65 3.000
28J   H21     CA      CB          107.57 3.000
28J   C       CA      CB          107.82 3.000
28J   H21     CA      N           106.47 3.000
28J   C       CA      N           114.26 3.000
28J   CB      CA      N           113.65 3.000
28J   H22     CB      CG1         108.74 3.000
28J   H22     CB      CG2         108.33 3.000
28J   CG1     CB      CG2         111.55 3.000
28J   H22     CB      CA          105.28 3.000
28J   CG1     CB      CA          111.10 3.000
28J   CG2     CB      CA          111.58 3.000
28J   H25     CG2     H24         108.88 3.000
28J   H25     CG2     H23         108.70 3.000
28J   H24     CG2     H23         108.00 3.000
28J   H25     CG2     CB          109.42 3.000
28J   H24     CG2     CB          110.45 3.000
28J   H23     CG2     CB          111.34 3.000
28J   H27     CG1     H26         107.06 3.000
28J   H27     CG1     CD1         109.12 3.000
28J   H26     CG1     CD1         109.63 3.000
28J   H27     CG1     CB          108.90 3.000
28J   H26     CG1     CB          109.54 3.000
28J   CD1     CG1     CB          112.43 3.000
28J   H30     CD1     H29         108.35 3.000
28J   H30     CD1     H28         108.40 3.000
28J   H29     CD1     H28         108.15 3.000
28J   H30     CD1     CG1         110.53 3.000
28J   H29     CD1     CG1         110.68 3.000
28J   H28     CD1     CG1         110.65 3.000
28J   OXT     C       O           124.49 3.000
28J   OXT     C       CA          117.41 3.000
28J   O       C       CA          118.10 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
28J Var_01         H28     CD1     CG1     CB          -58.30  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
28J chir_01   CA      CB      N       C     negativ
28J chir_02   CB      CA      CG1     CG2   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
28J plan-1     CA 0.020
28J plan-1      C 0.020
28J plan-1      O 0.020
28J plan-1    OXT 0.020
