# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 18:08:10 2016
#
#   Inital geometry file: a 66 line input string
#   Ligand name: (2E)-5-carbamimidamido-2-iminopentanoic acid
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: NC(=N)NCCCC(=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
IAR        IAR '(2E)-5-carbamimidamido-2-iminopentanoic acid' ligand 23 12 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_IAR
#
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
IAR         C      C   C      0    .       3.4880   -0.4806    0.0899
IAR         N      N   N      0    .       2.4696    1.7841    0.1325
IAR         O      O   O      0    .       3.8202   -0.9344    1.2151
IAR         CA     C   C      0    .       2.2984    0.5172    0.0656
IAR         CB     C   CH2    0    .       1.0004   -0.2439   -0.0423
IAR         CD     C   CH2    0    .      -1.4892   -0.2695   -0.0974
IAR         NE     N   NH1    0    .      -2.7138    0.5119   -0.0688
IAR         CG     C   CH2    0    .      -0.2442    0.6141   -0.0051
IAR         CZ     C   C      0    .      -3.9594   -0.1951   -0.0102
IAR         NH1    N   NH2    0    .      -5.1208    0.6394    0.1930
IAR         NH2    N   N      0    .      -4.0086   -1.4992   -0.1409
IAR         H      H   H      0    .       1.6255    2.3248    0.1092
IAR         HB2    H   HCH2   0    .       1.0349   -0.8276   -1.0013
IAR         HB3    H   HCH2   0    .       0.9801   -0.9852    0.8020
IAR         HD2    H   HCH2   0    .      -1.4570   -1.0276    0.7382
IAR         HD3    H   HCH2   0    .      -1.4711   -0.8384   -1.0696
IAR         HG2    H   HCH2   0    .      -0.2658    1.2070    0.9476
IAR         HG3    H   HCH2   0    .      -0.2317    1.3428   -0.8577
IAR        HH11    H   HNH2   0    .      -4.9615    1.6142    0.0539
IAR        HH21    H   H      0    .      -4.9259   -1.8863   -0.1878
IAR        HH12    H   HNH2   0    .      -5.9101    0.3286   -0.3322
IAR         OXT    O   OC    -1    .       3.9797   -0.8045   -1.0213
IAR         HE     H   HNH1   0    .      -2.6670    1.2452    0.6133
#
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
IAR   C       CA    single        1.553 0.020     1.553
IAR   N       H     single        0.860 0.020     1.020
IAR   O       C     deloc         1.258 0.020     1.258
IAR   CA      N     double        1.280 0.020     1.280
IAR   CA      CB    single        1.509 0.020     1.509
IAR   CB      CG    single        1.512 0.020     1.512
IAR   CB      HB2   single        0.970 0.020     1.090
IAR   CB      HB3   single        0.970 0.020     1.090
IAR   CD      NE    single        1.453 0.020     1.453
IAR   CD      HD2   single        0.970 0.020     1.090
IAR   CD      HD3   single        0.970 0.020     1.090
IAR   NE      CZ    single        1.433 0.020     1.433
IAR   CG      CD    single        1.529 0.020     1.529
IAR   CG      HG2   single        0.970 0.020     1.090
IAR   CG      HG3   single        0.970 0.020     1.090
IAR   CZ      NH2   double        1.312 0.020     1.312
IAR   NH1     CZ    single        1.445 0.020     1.445
IAR   NH1    HH11   single        0.890 0.020     1.040
IAR   NH2    HH21   single        0.890 0.020     1.040
IAR   NH1    HH12   single        0.890 0.020     1.040
IAR   C       OXT   deloc         1.257 0.020     1.257
IAR   NE      HE    single        0.890 0.020     1.040
#
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
IAR   OXT     C       CA          116.82 3.000
IAR   OXT     C       O           126.46 3.000
IAR   CA      C       O           116.62 3.000
IAR   H       N       CA          114.83 3.000
IAR   CB      CA      N           128.18 3.000
IAR   CB      CA      C           109.64 3.000
IAR   N       CA      C           122.18 3.000
IAR   HB3     CB      HB2         107.41 3.000
IAR   HB3     CB      CG          109.94 3.000
IAR   HB2     CB      CG          109.94 3.000
IAR   HB3     CB      CA          107.13 3.000
IAR   HB2     CB      CA          107.27 3.000
IAR   CG      CB      CA          114.85 3.000
IAR   HD3     CD      HD2         107.41 3.000
IAR   HD3     CD      CG          109.32 3.000
IAR   HD2     CD      CG          108.67 3.000
IAR   CG      CD      NE          111.98 3.000
IAR   HD3     CD      NE          107.58 3.000
IAR   HD2     CD      NE          111.75 3.000
IAR   HE      NE      CZ          111.93 3.000
IAR   HE      NE      CD          111.55 3.000
IAR   CZ      NE      CD          117.90 3.000
IAR   HG3     CG      HG2         107.60 3.000
IAR   HG3     CG      CD          109.78 3.000
IAR   HG2     CG      CD          109.92 3.000
IAR   HG3     CG      CB          109.93 3.000
IAR   HG2     CG      CB          109.66 3.000
IAR   CD      CG      CB          109.92 3.000
IAR   NH2     CZ      NH1         123.94 3.000
IAR   NH1     CZ      NE          114.80 3.000
IAR   NH2     CZ      NE          121.26 3.000
IAR  HH12     NH1    HH11         110.94 3.000
IAR  HH12     NH1     CZ          112.46 3.000
IAR  HH11     NH1     CZ          114.61 3.000
IAR  HH21     NH2     CZ          115.17 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
IAR CONST_01       NH2     CZ      NE      CD           -8.10   0.0 0
IAR CONST_02       NH1     CZ      NE      CD          172.21   0.0 0
IAR CONST_03      HH21     NH2     CZ      NE         -173.45   0.0 0
IAR CONST_04      HH11     NH1     CZ      NE           13.86   0.0 0
IAR CONST_05      HH12     NH1     CZ      NE          141.81   0.0 0
IAR CONST_06       HE      NE      CZ      NH1          40.81   0.0 0
IAR Var_01         CG      CB      CA      C           177.06  30.0 3
IAR Var_02         O       C       CA      N            92.75  30.0 2
IAR Var_03         CD      CG      CB      CA         -179.02  30.0 3
IAR Var_04         NE      CD      CG      CB         -179.86  30.0 3
IAR Var_05         CZ      NE      CD      CG         -173.76  30.0 3
#
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
IAR plan-1     CD 0.020
IAR plan-1     NE 0.020
IAR plan-1     CZ 0.020
IAR plan-1    NH1 0.020
IAR plan-1    NH2 0.020
IAR plan-1   HH11 0.020
IAR plan-1   HH21 0.020
IAR plan-1   HH12 0.020
IAR plan-1     HE 0.020
IAR plan-2      C 0.020
IAR plan-2      O 0.020
IAR plan-2     CA 0.020
IAR plan-2    OXT 0.020
IAR plan-3      C 0.020
IAR plan-3      N 0.020
IAR plan-3     CA 0.020
IAR plan-3     CB 0.020
IAR plan-3      H 0.020
