# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 22 17:04:58 2019
#
#   Inital geometry file: a 58 line input string
#   Ligand name: (2S,4R)-2-amino-4,5-dihydroxy-4-methylpentanoic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: C[C@](O)(CO)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
EEP        EEP '(2S,4R)-2-amino-4,5-dihydroxy-4-methylpentanoic acid (non-preferred name)' ligand 23 11 .
2019-03-22 2019-03-22
;
CIF prepared directly in eLBOW
;
#
data_comp_EEP
#
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
EEP         CG     C   CT     0   0.084    1.4405    0.0129   -0.0393
EEP         CB     C   CH2    0  -0.202    0.0311   -0.2715    0.4877
EEP         CA     C   CH1    0  -0.113   -1.1258    0.1705   -0.4159
EEP         N      N   NH2    0  -0.343   -1.1475    1.5689   -0.7919
EEP         C      C   C      0   0.329   -2.4247   -0.2944    0.3374
EEP         O      O   O      0  -0.578   -3.0337    0.5503    1.0516
EEP         O1     O   OH1    0  -0.321    1.7776    1.3932    0.0908
EEP         CD1    C   CH2    0  -0.056    2.4164   -0.8325    0.8097
EEP         CD2    C   CH3    0  -0.197    1.5994   -0.3248   -1.5133
EEP         O2     O   OH1    0  -0.318    3.7465   -0.5322    0.4204
EEP         H1     H   HCH2   0   0.104   -0.0852   -1.3783    0.6346
EEP         H2     H   HCH2   0   0.076   -0.0813    0.2190    1.4908
EEP         H3     H   HCH1   0   0.085   -1.0625   -0.4195   -1.3762
EEP         H4     H   HNH2   0   0.152   -1.8563    2.0420   -0.2572
EEP         H      H   HNH2   0   0.121   -0.2645    2.0012   -0.5973
EEP         H8     H   HOH1   0   0.190    1.5813    1.6406    1.0016
EEP         H9     H   HCH2   0   0.053    2.2783   -0.5886    1.8974
EEP         H10    H   HCH2   0   0.066    2.2052   -1.9221    0.6448
EEP         H11    H   HCH3   0   0.076    2.6780   -0.2792   -1.7958
EEP         H12    H   HCH3   0   0.078    1.2048   -1.3507   -1.7008
EEP         H13    H   HCH3   0   0.105    1.0294    0.4080   -2.1330
EEP         H14    H   HOH1   0   0.179    4.3143   -1.0953    0.9585
EEP         OXT    O   OC    -1  -0.570   -2.7539   -1.5041    0.2055
#
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
EEP   O2      CD1   single        1.418 0.020     1.418
EEP   CD1     CG    single        1.545 0.020     1.545
EEP   CB      CG    single        1.531 0.020     1.531
EEP   CB      CA    single        1.533 0.020     1.533
EEP   CG      CD2   single        1.520 0.020     1.520
EEP   CG      O1    single        1.427 0.020     1.427
EEP   N       CA    single        1.448 0.020     1.448
EEP   CA      C     single        1.572 0.020     1.572
EEP   C       O     deloc         1.263 0.020     1.263
EEP   CB      H1    single        0.970 0.020     1.090
EEP   CB      H2    single        0.970 0.020     1.090
EEP   CA      H3    single        0.970 0.020     1.090
EEP   N       H4    single        0.890 0.020     1.040
EEP   N       H     single        0.860 0.020     1.020
EEP   O1      H8    single        0.850 0.020     0.980
EEP   CD1     H9    single        0.970 0.020     1.090
EEP   CD1     H10   single        0.970 0.020     1.090
EEP   CD2     H11   single        0.970 0.020     1.090
EEP   CD2     H12   single        0.970 0.020     1.090
EEP   CD2     H13   single        0.970 0.020     1.090
EEP   O2      H14   single        0.850 0.020     0.980
EEP   C       OXT   deloc         1.261 0.020     1.261
#
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
EEP   CD2     CG      CD1         110.19 3.000
EEP   CD2     CG      O1          106.18 3.000
EEP   CD1     CG      O1          109.27 3.000
EEP   O1      CG      CB          111.45 3.000
EEP   CD2     CG      CB          112.86 3.000
EEP   CD1     CG      CB          106.89 3.000
EEP   H2      CB      H1          107.67 3.000
EEP   H2      CB      CA          108.97 3.000
EEP   H1      CB      CA          106.46 3.000
EEP   H2      CB      CG          108.58 3.000
EEP   H1      CB      CG          108.88 3.000
EEP   CA      CB      CG          115.99 3.000
EEP   H3      CA      C           107.42 3.000
EEP   H3      CA      N           106.54 3.000
EEP   C       CA      N           113.43 3.000
EEP   H3      CA      CB          107.96 3.000
EEP   C       CA      CB          104.82 3.000
EEP   N       CA      CB          116.28 3.000
EEP   H       N       H4          108.34 3.000
EEP   H       N       CA          110.66 3.000
EEP   H4      N       CA          109.07 3.000
EEP   OXT     C       O           125.11 3.000
EEP   OXT     C       CA          116.71 3.000
EEP   O       C       CA          118.15 3.000
EEP   H8      O1      CG          106.63 3.000
EEP   H10     CD1     H9          109.27 3.000
EEP   H10     CD1     O2          109.99 3.000
EEP   H9      CD1     O2          109.58 3.000
EEP   H10     CD1     CG          109.37 3.000
EEP   H9      CD1     CG          109.61 3.000
EEP   O2      CD1     CG          109.01 3.000
EEP   H13     CD2     H12         109.27 3.000
EEP   H13     CD2     H11         109.03 3.000
EEP   H12     CD2     H11         109.70 3.000
EEP   H13     CD2     CG          109.82 3.000
EEP   H12     CD2     CG          109.29 3.000
EEP   H11     CD2     CG          109.71 3.000
EEP   H14     O2      CD1         106.00 3.000
#
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
EEP chir_01   CG      CB      CD2     O1    negativ
EEP chir_02   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
EEP plan-1     CA 0.020
EEP plan-1      C 0.020
EEP plan-1      O 0.020
EEP plan-1    OXT 0.020
