# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 16:36:52 2016
#
#   Inital geometry file: a 78 line input string
#   Ligand name: (2S)-2-amino-7,7-dimethyloctanoic acid
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: CC(C)(C)CCCC[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
4WQ        4WQ '(2S)-2-amino-7,7-dimethyloctanoic acid' ligand 33 13 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_4WQ
#
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
4WQ         N      N   NH2    0    .      -2.7411    1.9245   -0.2688
4WQ         CA     C   CH1    0    .      -2.5639    0.4886   -0.4504
4WQ         CB     C   CH2    0    .      -1.2914   -0.0525    0.2027
4WQ         CG     C   CH2    0    .      -0.0340    0.4828   -0.4467
4WQ         CD     C   CH2    0    .       1.2063   -0.1338    0.1698
4WQ         CE     C   CH2    0    .       2.4617    0.4020   -0.4831
4WQ         CZ     C   CT     0    .       3.7651   -0.1768    0.0697
4WQ         CM3    C   CH3    0    .       4.9276    0.4799   -0.6676
4WQ         CM2    C   CH3    0    .       3.8977    0.1174    1.5558
4WQ         CM1    C   CH3    0    .       3.8258   -1.6793   -0.1580
4WQ         C      C   C      0    .      -3.7703   -0.3775    0.0437
4WQ         O      O   O      0    .      -4.7606    0.2182    0.5577
4WQ         H1     H   HNH2   0    .      -3.6954    2.1378   -0.5116
4WQ         H2     H   HNH2   0    .      -2.6505    2.1336    0.7102
4WQ         H4     H   HCH1   0    .      -2.4868    0.3173   -1.5641
4WQ         H5     H   HCH2   0    .      -1.2850    0.1943    1.2964
4WQ         H6     H   HCH2   0    .      -1.3249   -1.1716    0.1109
4WQ         H7     H   HCH2   0    .      -0.0570    0.2593   -1.5457
4WQ         H8     H   HCH2   0    .       0.0072    1.5981   -0.3379
4WQ         H9     H   HCH2   0    .       1.2223    0.0887    1.2690
4WQ         H10    H   HCH2   0    .       1.1607   -1.2487    0.0564
4WQ         H11    H   HCH2   0    .       2.4189    0.1903   -1.5848
4WQ         H12    H   HCH2   0    .       2.4888    1.5177   -0.3601
4WQ         H13    H   HCH3   0    .       4.8536    0.2793   -1.7631
4WQ         H14    H   HCH3   0    .       4.9142    1.5841   -0.5054
4WQ         H15    H   HCH3   0    .       5.9005    0.0773   -0.2967
4WQ         H16    H   HCH3   0    .       4.9060   -0.1927    1.9222
4WQ         H17    H   HCH3   0    .       3.7674    1.2093    1.7472
4WQ         H18    H   HCH3   0    .       3.1240   -0.4410    2.1355
4WQ         H19    H   HCH3   0    .       3.0390   -2.1982    0.4403
4WQ         H20    H   HCH3   0    .       3.6647   -1.9141   -1.2373
4WQ         H21    H   HCH3   0    .       4.8232   -2.0762    0.1498
4WQ         OXT    O   OC    -1    .      -3.6961   -1.6272   -0.1173
#
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
4WQ   CM3     CZ    single        1.525 0.020     1.525
4WQ   CZ      CM1   single        1.521 0.020     1.521
4WQ   CZ      CM2   single        1.521 0.020     1.521
4WQ   CZ      CE    single        1.530 0.020     1.530
4WQ   CD      CE    single        1.513 0.020     1.513
4WQ   CD      CG    single        1.516 0.020     1.516
4WQ   CG      CB    single        1.513 0.020     1.513
4WQ   CB      CA    single        1.529 0.020     1.529
4WQ   CA      N     single        1.458 0.020     1.458
4WQ   CA      C     single        1.565 0.020     1.565
4WQ   C       O     deloc         1.265 0.020     1.265
4WQ   N       H1    single        0.890 0.020     1.040
4WQ   N       H2    single        0.890 0.020     1.040
4WQ   CA      H4    single        0.970 0.020     1.090
4WQ   CB      H5    single        0.970 0.020     1.090
4WQ   CB      H6    single        0.970 0.020     1.090
4WQ   CG      H7    single        0.970 0.020     1.090
4WQ   CG      H8    single        0.970 0.020     1.090
4WQ   CD      H9    single        0.970 0.020     1.090
4WQ   CD      H10   single        0.970 0.020     1.090
4WQ   CE      H11   single        0.970 0.020     1.090
4WQ   CE      H12   single        0.970 0.020     1.090
4WQ   CM3     H13   single        0.970 0.020     1.090
4WQ   CM3     H14   single        0.970 0.020     1.090
4WQ   CM3     H15   single        0.970 0.020     1.090
4WQ   CM2     H16   single        0.970 0.020     1.090
4WQ   CM2     H17   single        0.970 0.020     1.090
4WQ   CM2     H18   single        0.970 0.020     1.090
4WQ   CM1     H19   single        0.970 0.020     1.090
4WQ   CM1     H20   single        0.970 0.020     1.090
4WQ   CM1     H21   single        0.970 0.020     1.090
4WQ   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
4WQ   H2      N       H1          106.02 3.000
4WQ   H2      N       CA          108.37 3.000
4WQ   H1      N       CA          107.08 3.000
4WQ   H4      CA      C           106.26 3.000
4WQ   H4      CA      CB          108.10 3.000
4WQ   C       CA      CB          108.11 3.000
4WQ   H4      CA      N           106.28 3.000
4WQ   C       CA      N           114.33 3.000
4WQ   CB      CA      N           113.35 3.000
4WQ   H6      CB      H5          107.40 3.000
4WQ   H6      CB      CG          110.01 3.000
4WQ   H5      CB      CG          109.64 3.000
4WQ   H6      CB      CA          107.02 3.000
4WQ   H5      CB      CA          110.09 3.000
4WQ   CG      CB      CA          112.53 3.000
4WQ   H8      CG      H7          107.10 3.000
4WQ   H8      CG      CD          109.57 3.000
4WQ   H7      CG      CD          109.52 3.000
4WQ   H8      CG      CB          109.93 3.000
4WQ   H7      CG      CB          109.45 3.000
4WQ   CD      CG      CB          111.19 3.000
4WQ   H10     CD      H9          107.26 3.000
4WQ   H10     CD      CE          110.01 3.000
4WQ   H9      CD      CE          109.93 3.000
4WQ   H10     CD      CG          109.26 3.000
4WQ   H9      CD      CG          109.24 3.000
4WQ   CE      CD      CG          111.06 3.000
4WQ   H12     CE      H11         107.21 3.000
4WQ   H12     CE      CZ          108.42 3.000
4WQ   H11     CE      CZ          108.40 3.000
4WQ   H12     CE      CD          108.95 3.000
4WQ   H11     CE      CD          108.97 3.000
4WQ   CZ      CE      CD          114.65 3.000
4WQ   CM1     CZ      CM2         109.51 3.000
4WQ   CM2     CZ      CM3         108.82 3.000
4WQ   CM1     CZ      CM3         108.82 3.000
4WQ   CM2     CZ      CE          110.75 3.000
4WQ   CM1     CZ      CE          110.72 3.000
4WQ   CM3     CZ      CE          108.18 3.000
4WQ   H15     CM3     H14         108.60 3.000
4WQ   H15     CM3     H13         108.61 3.000
4WQ   H14     CM3     H13         108.64 3.000
4WQ   H15     CM3     CZ          110.39 3.000
4WQ   H14     CM3     CZ          110.27 3.000
4WQ   H13     CM3     CZ          110.27 3.000
4WQ   H18     CM2     H17         108.62 3.000
4WQ   H18     CM2     H16         108.45 3.000
4WQ   H17     CM2     H16         108.71 3.000
4WQ   H18     CM2     CZ          110.50 3.000
4WQ   H17     CM2     CZ          110.28 3.000
4WQ   H16     CM2     CZ          110.22 3.000
4WQ   H21     CM1     H20         108.70 3.000
4WQ   H21     CM1     H19         108.46 3.000
4WQ   H20     CM1     H19         108.59 3.000
4WQ   H21     CM1     CZ          110.21 3.000
4WQ   H20     CM1     CZ          110.29 3.000
4WQ   H19     CM1     CZ          110.54 3.000
4WQ   OXT     C       O           124.35 3.000
4WQ   OXT     C       CA          117.53 3.000
4WQ   O       C       CA          118.11 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
4WQ Var_01         CD      CG      CB      CA         -176.70  30.0 1
4WQ Var_02         CE      CD      CG      CB          179.92  30.0 1
4WQ Var_03         CZ      CE      CD      CG         -179.47  30.0 3
4WQ Var_04         CM3     CZ      CE      CD         -178.89  30.0 3
4WQ Var_05         H13     CM3     CZ      CE          -59.58  30.0 3
4WQ Var_06         H19     CM1     CZ      CE          -66.08  30.0 3
4WQ Var_07         H16     CM2     CZ      CE         -172.82  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
4WQ chir_01   CA      CB      N       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
4WQ plan-1     CA 0.020
4WQ plan-1      C 0.020
4WQ plan-1      O 0.020
4WQ plan-1    OXT 0.020
