# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 17:59:42 2016
#
#   Inital geometry file: a 51 line input string
#   Ligand name: 3-(1H-1,2,3-triazol-5-yl)-L-alanine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1[nH]nnc1)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
HIX        HIX '3-(1H-1,2,3-triazol-5-yl)-L-alanine' L-peptide 18 11 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_HIX
#
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
HIX         N      N   NH2    0    .      -0.8245    1.7889   -0.1646
HIX         CA     C   CH1    0    .      -1.0467    0.3600   -0.3505
HIX         C      C   C      0    .      -2.5320   -0.0941   -0.1224
HIX         O      O   O      0    .      -3.4062    0.8097   -0.0113
HIX         CB     C   CH2    0    .      -0.1467   -0.5092    0.5285
HIX         CG     C   CR5    0    .       1.2929   -0.3962    0.2365
HIX         CD2    C   CR15   0    .       2.3570   -1.3016    0.4703
HIX         ND1    N   NR15   0    .       1.9389    0.7016   -0.3448
HIX         NE1    N   N      0    .       3.2566    0.4717   -0.4508
HIX         NE2    N   N      0    .       3.5339   -0.6848    0.0171
HIX         H      H   HNH2   0    .      -1.5424    2.2702   -0.6817
HIX         H1     H   HNH2   0    .      -0.9790    2.0119    0.8032
HIX         HA     H   HCH1   0    .      -0.8138    0.1337   -1.4316
HIX         HB1    H   HCH2   0    .      -0.3140   -0.2608    1.6122
HIX         HB2    H   HCH2   0    .      -0.4707   -1.5777    0.3748
HIX         HD2    H   HCR5   0    .       2.3419   -2.2962    0.9023
HIX         HD1    H   HNR5   0    .       1.5074    1.5408   -0.6661
HIX         OXT    O   OC    -1    .      -2.7593   -1.3330   -0.0842
#
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
HIX   CD2     NE2   aromatic      1.404 0.020     1.404
HIX   CD2     CG    aromatic      1.417 0.020     1.417
HIX   NE2     NE1   aromatic      1.278 0.020     1.278
HIX   CG      CB    single        1.473 0.020     1.473
HIX   CG      ND1   aromatic      1.400 0.020     1.400
HIX   CB      CA    single        1.529 0.020     1.529
HIX   NE1     ND1   aromatic      1.342 0.020     1.342
HIX   O       C     deloc         1.262 0.020     1.262
HIX   N       CA    single        1.458 0.020     1.458
HIX   CA      C     single        1.570 0.020     1.570
HIX   N       H     single        0.860 0.020     1.020
HIX   N       H1    single        0.890 0.020     1.040
HIX   CA      HA    single        0.970 0.020     1.090
HIX   CB      HB1   single        0.970 0.020     1.090
HIX   CB      HB2   single        0.970 0.020     1.090
HIX   CD2     HD2   single        0.930 0.020     1.080
HIX   ND1     HD1   single        0.860 0.020     1.020
HIX   C       OXT   deloc         1.260 0.020     1.260
#
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
HIX   H1      N       H           106.19 3.000
HIX   H1      N       CA          108.47 3.000
HIX   H       N       CA          107.11 3.000
HIX   HA      CA      CB          108.37 3.000
HIX   HA      CA      C           106.04 3.000
HIX   CB      CA      C           107.99 3.000
HIX   HA      CA      N           106.69 3.000
HIX   C       CA      N           114.16 3.000
HIX   CB      CA      N           113.21 3.000
HIX   OXT     C       O           125.20 3.000
HIX   OXT     C       CA          117.35 3.000
HIX   O       C       CA          117.44 3.000
HIX   HB2     CB      HB1         107.35 3.000
HIX   HB2     CB      CG          109.06 3.000
HIX   HB1     CB      CG          108.63 3.000
HIX   HB2     CB      CA          106.94 3.000
HIX   HB1     CB      CA          109.93 3.000
HIX   CG      CB      CA          114.68 3.000
HIX   ND1     CG      CD2         102.89 3.000
HIX   ND1     CG      CB          126.39 3.000
HIX   CD2     CG      CB          130.71 3.000
HIX   HD2     CD2     NE2         122.91 3.000
HIX   HD2     CD2     CG          129.90 3.000
HIX   NE2     CD2     CG          107.20 3.000
HIX   HD1     ND1     NE1         122.95 3.000
HIX   HD1     ND1     CG          126.46 3.000
HIX   NE1     ND1     CG          110.58 3.000
HIX   NE2     NE1     ND1         109.83 3.000
HIX   NE1     NE2     CD2         109.51 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
HIX CONST_01       NE1     NE2     CD2     CG           -0.09   0.0 0
HIX CONST_02       NE2     NE1     ND1     CG           -0.25   0.0 0
HIX CONST_03       ND1     NE1     NE2     CD2           0.21   0.0 0
HIX CONST_04       NE1     ND1     CG      CD2           0.18   0.0 0
HIX CONST_05       NE2     CD2     CG      ND1          -0.05   0.0 0
HIX CONST_06       NE2     CD2     CG      CB         -179.08   0.0 0
HIX CONST_07       NE1     ND1     CG      CB          179.26   0.0 0
HIX CONST_08       HD1     ND1     CG      CD2         178.75   0.0 0
HIX CONST_09       HD2     CD2     CG      ND1        -179.57   0.0 0
HIX Var_01         CD2     CG      CB      CA         -155.74  30.0 2
#
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
HIX 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
HIX plan-1     CB 0.020
HIX plan-1     CG 0.020
HIX plan-1    CD2 0.020
HIX plan-1    ND1 0.020
HIX plan-1    NE1 0.020
HIX plan-1    NE2 0.020
HIX plan-1    HD2 0.020
HIX plan-1    HD1 0.020
HIX plan-2     CA 0.020
HIX plan-2      C 0.020
HIX plan-2      O 0.020
HIX plan-2    OXT 0.020
