# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 17:34:19 2016
#
#   Inital geometry file: a 48 line input string
#   Ligand name: D-isovaline
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: CC[C@@](C)(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
DIV        DIV 'D-isovaline              ' ligand 18 8 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_DIV
#
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
DIV         N      N   NH2    0    .       0.5968    1.5140   -0.7969
DIV         CA     C   CT     0    .       0.3480    0.3206    0.0245
DIV         CB1    C   CH2    0    .       1.3143   -0.8210   -0.3367
DIV         CG1    C   CH3    0    .       2.7721   -0.4939   -0.1526
DIV         CB2    C   CH3    0    .       0.4711    0.6485    1.5145
DIV         C      C   C      0    .      -1.1078   -0.2639   -0.1814
DIV         O      O   O      0    .      -1.4158   -1.3070    0.4573
DIV         OXT    O   OC    -1    .      -1.8827    0.3461   -0.9720
DIV         H      H   HNH2   0    .       0.4602    1.2457   -1.7564
DIV         H2     H   HNH2   0    .      -0.1339    2.1724   -0.5849
DIV        HB11    H   HCH2   0    .       1.1339   -1.1198   -1.4034
DIV        HB12    H   HCH2   0    .       1.0327   -1.6991    0.3041
DIV        HG11    H   HCH3   0    .       3.0702    0.3835   -0.7750
DIV        HG12    H   HCH3   0    .       2.9939   -0.2545    0.9155
DIV        HG13    H   HCH3   0    .       3.4039   -1.3669   -0.4513
DIV        HB21    H   HCH3   0    .       1.4855    1.0378    1.7690
DIV        HB22    H   HCH3   0    .      -0.2870    1.4144    1.8065
DIV        HB23    H   HCH3   0    .       0.2740   -0.2831    2.0977
#
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
DIV   N       CA    single        1.470 0.020     1.470
DIV   N       H     single        0.860 0.020     1.020
DIV   N       H2    single        0.890 0.020     1.040
DIV   CA      CB1   single        1.539 0.020     1.539
DIV   CA      CB2   single        1.531 0.020     1.531
DIV   CA      C     single        1.582 0.020     1.582
DIV   CB1     CG1   single        1.505 0.020     1.505
DIV   CB1    HB11   single        0.970 0.020     1.090
DIV   CB1    HB12   single        0.970 0.020     1.090
DIV   CG1    HG11   single        0.970 0.020     1.090
DIV   CG1    HG12   single        0.970 0.020     1.090
DIV   CG1    HG13   single        0.970 0.020     1.090
DIV   CB2    HB21   single        0.970 0.020     1.090
DIV   CB2    HB22   single        0.970 0.020     1.090
DIV   CB2    HB23   single        0.970 0.020     1.090
DIV   C       O     deloc         1.261 0.020     1.261
DIV   C       OXT   deloc         1.264 0.020     1.264
#
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
DIV   H2      N       H           106.08 3.000
DIV   H2      N       CA          106.89 3.000
DIV   H       N       CA          107.07 3.000
DIV   C       CA      CB2         106.25 3.000
DIV   C       CA      CB1         105.86 3.000
DIV   CB2     CA      CB1         109.69 3.000
DIV   C       CA      N           112.52 3.000
DIV   CB2     CA      N           110.88 3.000
DIV   CB1     CA      N           111.40 3.000
DIV  HB12     CB1    HB11         107.09 3.000
DIV  HB12     CB1     CG1         110.06 3.000
DIV  HB11     CB1     CG1         109.25 3.000
DIV  HB12     CB1     CA          106.78 3.000
DIV  HB11     CB1     CA          108.64 3.000
DIV   CG1     CB1     CA          114.72 3.000
DIV  HG13     CG1    HG12         108.09 3.000
DIV  HG13     CG1    HG11         108.29 3.000
DIV  HG12     CG1    HG11         108.16 3.000
DIV  HG13     CG1     CB1         110.17 3.000
DIV  HG12     CG1     CB1         110.85 3.000
DIV  HG11     CG1     CB1         111.18 3.000
DIV  HB23     CB2    HB22         108.42 3.000
DIV  HB23     CB2    HB21         109.42 3.000
DIV  HB22     CB2    HB21         108.55 3.000
DIV  HB23     CB2     CA          108.39 3.000
DIV  HB22     CB2     CA          110.30 3.000
DIV  HB21     CB2     CA          111.71 3.000
DIV   OXT     C       O           124.48 3.000
DIV   OXT     C       CA          117.85 3.000
DIV   O       C       CA          117.67 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
DIV Var_01        HG11     CG1     CB1     CA          -59.04  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
DIV chir_01   CA      CB1     CB2     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
DIV plan-1     CA 0.020
DIV plan-1      C 0.020
DIV plan-1      O 0.020
DIV plan-1    OXT 0.020
