# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul  4 09:12:17 2017
#
#   Inital geometry file: a 85 line input string
#   Ligand name: 6-[4-(2-aminoethyl)-1H-1,2,3-triazol-1-yl]-L-norleucine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: NCCc1cn(CCCC[C@H](N)C(O)=O)nn1
#
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
4QK        4QK '6-[4-(2-aminoethyl)-1H-1,2,3-triazol-1-yl]-L-norleucine' L-peptide 35 17 .
2017-07-04 2017-07-04
;
CIF prepared directly in eLBOW
;
#
data_comp_4QK
#
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
4QK         N      N   NH2    0    .      -4.8675    1.3323   -0.0036
4QK         CA     C   CH1    0    .      -4.2305    0.1907   -0.6483
4QK         CB     C   CH2    0    .      -2.8679   -0.1578   -0.0489
4QK         CG     C   CH2    0    .      -1.8366    0.9179   -0.3118
4QK         CD     C   CH2    0    .      -0.4696    0.4880    0.1823
4QK         CE     C   CH2    0    .       0.5665    1.5408   -0.2033
4QK         C      C   C      0    .      -5.1000   -1.1120   -0.6701
4QK         O      O   O      0    .      -6.2640   -1.0564   -0.1814
4QK         CZ     C   CH2    0    .       6.2289   -0.2635   -0.3727
4QK         CT1    C   CR5    0    .       3.8618    0.0830    0.2700
4QK         CT2    C   CR15   0    .       2.5559   -0.0225   -0.2525
4QK         NT1    N   NR5    0    .       1.9362    1.1752    0.1227
4QK         NT2    N   N      0    .       2.8106    1.9358    0.8211
4QK         NT3    N   N      0    .       3.9287    1.3380    0.9224
4QK         NZ2    N   NH2    0    .       7.2956   -1.2179   -0.5726
4QK         H      H   HNH2   0    .      -5.8232    1.3555   -0.3213
4QK         H1     H   HNH2   0    .      -4.9077    1.1560    0.9852
4QK        HC34    H   HCH1   0    .      -4.0757    0.4812   -1.7289
4QK        HC36    H   HCH2   0    .      -2.9613   -0.3303    1.0545
4QK        HC35    H   HCH2   0    .      -2.5424   -1.1271   -0.5153
4QK        HC38    H   HCH2   0    .      -1.7909    1.1269   -1.4134
4QK        HC37    H   HCH2   0    .      -2.1397    1.8710    0.1949
4QK        HC40    H   HCH2   0    .      -0.4920    0.3563    1.2951
4QK        HC39    H   HCH2   0    .      -0.2042   -0.5048   -0.2677
4QK        HC42    H   HCH2   0    .       0.5256    1.7132   -1.3178
4QK        HC41    H   HCH2   0    .       0.3170    2.5118    0.3120
4QK        HC44    H   HCH2   0    .       5.9545    0.2796   -1.3258
4QK        HC43    H   HCH2   0    .       6.6001    0.5117    0.3570
4QK        HC46    H   HCH2   0    .       4.6260   -1.7557   -0.4535
4QK        HC45    H   HCH2   0    .       5.1672   -1.3107    1.2187
4QK        HC47    H   HCR5   0    .       2.0523   -0.8036   -0.8173
4QK         HZ2    H   HNH2   0    .       6.9941   -1.9764   -1.1519
4QK         H4     H   HNH2   0    .       8.0792   -0.7702   -1.0044
4QK         OXT    O   OC    -1    .      -4.5911   -2.1401   -1.1962
4QK         CY     C   CH2    0    .       4.9563   -0.8995    0.1941
#
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
4QK   O       C     deloc         1.264 0.020     1.264
4QK   C       CA    single        1.566 0.020     1.566
4QK   CA      N     single        1.458 0.020     1.458
4QK   CA      CB    single        1.529 0.020     1.529
4QK   CB      CG    single        1.513 0.020     1.513
4QK   CG      CD    single        1.516 0.020     1.516
4QK   CD      CE    single        1.527 0.020     1.527
4QK   CE      NT1   single        1.455 0.020     1.455
4QK   NT2     NT1   aromatic      1.353 0.020     1.353
4QK   NT2     NT3   aromatic      1.272 0.020     1.272
4QK   NT1     CT2   aromatic      1.400 0.020     1.400
4QK   NT3     CT1   aromatic      1.416 0.020     1.416
4QK   CT2     CT1   aromatic      1.410 0.020     1.410
4QK   CT1     CY    single        1.473 0.020     1.473
4QK   NZ2     CZ    single        1.445 0.020     1.445
4QK   CY      CZ    single        1.531 0.020     1.531
4QK   N       H     single        0.860 0.020     1.020
4QK   N       H1    single        0.890 0.020     1.040
4QK   CA     HC34   single        0.970 0.020     1.090
4QK   CB     HC36   single        0.970 0.020     1.090
4QK   CB     HC35   single        0.970 0.020     1.090
4QK   CG     HC38   single        0.970 0.020     1.090
4QK   CG     HC37   single        0.970 0.020     1.090
4QK   CD     HC40   single        0.970 0.020     1.090
4QK   CD     HC39   single        0.970 0.020     1.090
4QK   CE     HC42   single        0.970 0.020     1.090
4QK   CE     HC41   single        0.970 0.020     1.090
4QK   CZ     HC44   single        0.970 0.020     1.090
4QK   CZ     HC43   single        0.970 0.020     1.090
4QK   CY     HC46   single        0.970 0.020     1.090
4QK   CY     HC45   single        0.970 0.020     1.090
4QK   CT2    HC47   single        0.930 0.020     1.080
4QK   NZ2     HZ2   single        0.890 0.020     1.040
4QK   NZ2     H4    single        0.890 0.020     1.040
4QK   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
4QK   H1      N       H           106.04 3.000
4QK   H1      N       CA          108.38 3.000
4QK   H       N       CA          107.05 3.000
4QK  HC34     CA      C           106.06 3.000
4QK  HC34     CA      CB          108.15 3.000
4QK   C       CA      CB          108.09 3.000
4QK  HC34     CA      N           106.35 3.000
4QK   CB      CA      N           113.24 3.000
4QK   C       CA      N           114.52 3.000
4QK  HC35     CB     HC36         107.46 3.000
4QK  HC35     CB      CG          110.10 3.000
4QK  HC36     CB      CG          109.71 3.000
4QK  HC35     CB      CA          106.98 3.000
4QK  HC36     CB      CA          110.29 3.000
4QK   CG      CB      CA          112.16 3.000
4QK  HC37     CG     HC38         107.24 3.000
4QK  HC37     CG      CD          109.73 3.000
4QK  HC38     CG      CD          109.64 3.000
4QK  HC37     CG      CB          109.97 3.000
4QK  HC38     CG      CB          109.31 3.000
4QK   CD      CG      CB          110.88 3.000
4QK  HC39     CD     HC40         107.40 3.000
4QK  HC39     CD      CE          110.39 3.000
4QK  HC40     CD      CE          110.21 3.000
4QK  HC39     CD      CG          109.48 3.000
4QK  HC40     CD      CG          109.81 3.000
4QK   CE      CD      CG          109.52 3.000
4QK  HC41     CE     HC42         108.17 3.000
4QK  HC41     CE      NT1         108.81 3.000
4QK  HC42     CE      NT1         107.09 3.000
4QK  HC41     CE      CD          109.17 3.000
4QK  HC42     CE      CD          109.28 3.000
4QK   NT1     CE      CD          114.15 3.000
4QK   OXT     C       O           124.64 3.000
4QK   OXT     C       CA          117.36 3.000
4QK   O       C       CA          117.99 3.000
4QK  HC43     CZ     HC44         107.17 3.000
4QK  HC43     CZ      NZ2         107.49 3.000
4QK  HC44     CZ      NZ2         112.32 3.000
4QK  HC43     CZ      CY          108.64 3.000
4QK  HC44     CZ      CY          108.04 3.000
4QK   NZ2     CZ      CY          112.97 3.000
4QK   NT3     CT1     CT2         106.31 3.000
4QK   CT2     CT1     CY          128.24 3.000
4QK   NT3     CT1     CY          125.44 3.000
4QK  HC47     CT2     NT1         123.28 3.000
4QK  HC47     CT2     CT1         132.45 3.000
4QK   NT1     CT2     CT1         104.28 3.000
4QK   NT2     NT1     CT2         109.46 3.000
4QK   CT2     NT1     CE          124.88 3.000
4QK   NT2     NT1     CE          125.66 3.000
4QK   NT3     NT2     NT1         110.18 3.000
4QK   NT2     NT3     CT1         109.78 3.000
4QK   H4      NZ2     HZ2         108.98 3.000
4QK   H4      NZ2     CZ          110.01 3.000
4QK   HZ2     NZ2     CZ          110.99 3.000
4QK  HC45     CY     HC46         107.57 3.000
4QK  HC45     CY      CT1         109.66 3.000
4QK  HC46     CY      CT1         108.65 3.000
4QK  HC45     CY      CZ          109.47 3.000
4QK  HC46     CY      CZ          110.34 3.000
4QK   CT1     CY      CZ          111.08 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
4QK CONST_01       NT1     NT2     NT3     CT1          -0.16   0.0 0
4QK CONST_02       NT2     NT1     CT2     CT1          -0.15   0.0 0
4QK CONST_03       NT3     NT2     NT1     CT2           0.20   0.0 0
4QK CONST_04       NT2     NT3     CT1     CT2           0.06   0.0 0
4QK CONST_05       NT3     CT1     CT2     NT1           0.06   0.0 0
4QK CONST_06       NT3     NT2     NT1     CE         -179.30   0.0 0
4QK CONST_07       CT1     CT2     NT1     CE          179.35   0.0 0
4QK CONST_08       NT2     NT3     CT1     CY         -179.03   0.0 0
4QK CONST_09       NT1     CT2     CT1     CY          179.12   0.0 0
4QK CONST_10      HC47     CT2     NT1     NT2         179.50   0.0 0
4QK Var_01         NT2     NT1     CE      CD         -128.09  30.0 2
4QK Var_02         NT3     CT1     CY      CZ          -54.14  30.0 1
4QK Var_03         NT1     CE      CD      CG         -175.03  30.0 3
4QK Var_04         NZ2     CZ      CY      CT1        -175.01  30.0 3
4QK Var_05         CD      CG      CB      CA         -174.82  30.0 3
4QK Var_06         CE      CD      CG      CB          175.22  30.0 3
4QK Var_07         HZ2     NZ2     CZ      CY           55.20  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
4QK chir_01   CA      C       N       CB    negativ
#
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
4QK plan-1     CE 0.020
4QK plan-1    CT1 0.020
4QK plan-1    CT2 0.020
4QK plan-1    NT1 0.020
4QK plan-1    NT2 0.020
4QK plan-1    NT3 0.020
4QK plan-1   HC47 0.020
4QK plan-1     CY 0.020
4QK plan-2     CA 0.020
4QK plan-2      C 0.020
4QK plan-2      O 0.020
4QK plan-2    OXT 0.020
