# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 18:11:08 2016
#
#   Inital geometry file: a 81 line input string
#   Ligand name: N~5~-[(5R)-5-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl]-L-ornithine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: C[C@H]1NC(=NC1=O)NCCC[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
IOR        IOR 'N~5~-[(5R)-5-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl]-L-ornithine' L-peptide 31 16 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_IOR
#
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
IOR         N      N   NH2    0    .      -4.0590    1.5779    0.9666
IOR         CA     C   CH1    0    .      -3.8377    0.5802   -0.0731
IOR         C      C   C      0    .      -4.9841   -0.4795   -0.2086
IOR         O      O   O      0    .      -5.9996   -0.3483    0.5316
IOR         CB     C   CH2    0    .      -2.5106   -0.1645    0.0806
IOR         CG     C   CH2    0    .      -1.3285    0.7518   -0.1516
IOR         CD     C   CH2    0    .      -0.0222   -0.0293   -0.0168
IOR         NE     N   NH1    0    .       1.1376    0.8027   -0.2763
IOR         C1     C   CR5    0    .       2.4101    0.3570   -0.0066
IOR         N5     N   N      0    .       2.7494   -0.9246    0.2917
IOR         N2     N   NR15   0    .       3.5328    1.3043   -0.0410
IOR         C4     C   CR5    0    .       4.1611   -0.9662    0.3873
IOR         O4     O   O      0    .       4.8770   -1.9340    0.6552
IOR         C3     C   CR15   0    .       4.7340    0.4772    0.1303
IOR         C6     C   CH3    0    .       5.7149    0.4722   -1.0221
IOR         H      H   HNH2   0    .      -5.0175    1.8781    0.8880
IOR         H2     H   HNH2   0    .      -3.9829    1.1246    1.8608
IOR         HA     H   HCH1   0    .      -3.8144    1.1408   -1.0534
IOR         HB3    H   HCH2   0    .      -2.4396   -0.6271    1.0988
IOR         HB2    H   HCH2   0    .      -2.5094   -0.9990   -0.6719
IOR         HG3    H   HCH2   0    .      -1.4058    1.2015   -1.1763
IOR         HG2    H   HCH2   0    .      -1.3505    1.5936    0.5892
IOR         HD3    H   HCH2   0    .       0.0426   -0.4744    1.0178
IOR         HD2    H   HCH2   0    .      -0.0063   -0.8815   -0.7551
IOR         HE     H   HNH1   0    .       0.9859    1.7877   -0.2673
IOR         H5     H   HNR5   0    .       3.5496    1.8763   -0.8601
IOR         H3     H   HCR5   0    .       5.2451    0.8254    1.0711
IOR         H63    H   HCH3   0    .       6.1795    1.4789   -1.1524
IOR         H61    H   HCH3   0    .       6.5180   -0.2728   -0.7993
IOR         H62    H   HCH3   0    .       5.2199    0.1802   -1.9797
IOR         OXT    O   OC    -1    .      -4.8337   -1.3889   -1.0696
#
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
IOR   C6      C3    single        1.513 0.020     1.513
IOR   C3      N2    single        1.468 0.020     1.468
IOR   C3      C4    single        1.574 0.020     1.574
IOR   N2      C1    single        1.469 0.020     1.469
IOR   O4      C4    double        1.233 0.020     1.233
IOR   C4      N5    single        1.416 0.020     1.416
IOR   C1      N5    double        1.359 0.020     1.359
IOR   C1      NE    single        1.375 0.020     1.375
IOR   NE      CD    single        1.451 0.020     1.451
IOR   CD      CG    single        1.528 0.020     1.528
IOR   CG      CB    single        1.514 0.020     1.514
IOR   CB      CA    single        1.530 0.020     1.530
IOR   CA      N     single        1.458 0.020     1.458
IOR   CA      C     single        1.567 0.020     1.567
IOR   C       O     deloc         1.264 0.020     1.264
IOR   N       H     single        0.860 0.020     1.020
IOR   N       H2    single        0.890 0.020     1.040
IOR   CA      HA    single        0.970 0.020     1.090
IOR   CB      HB3   single        0.970 0.020     1.090
IOR   CB      HB2   single        0.970 0.020     1.090
IOR   CG      HG3   single        0.970 0.020     1.090
IOR   CG      HG2   single        0.970 0.020     1.090
IOR   CD      HD3   single        0.970 0.020     1.090
IOR   CD      HD2   single        0.970 0.020     1.090
IOR   NE      HE    single        0.890 0.020     1.040
IOR   N2      H5    single        0.890 0.020     1.040
IOR   C3      H3    single        0.970 0.020     1.090
IOR   C6      H63   single        0.970 0.020     1.090
IOR   C6      H61   single        0.970 0.020     1.090
IOR   C6      H62   single        0.970 0.020     1.090
IOR   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
IOR   H2      N       H           106.01 3.000
IOR   H2      N       CA          108.31 3.000
IOR   H       N       CA          107.02 3.000
IOR   HA      CA      CB          108.12 3.000
IOR   HA      CA      C           106.00 3.000
IOR   CB      CA      C           108.31 3.000
IOR   HA      CA      N           106.41 3.000
IOR   C       CA      N           114.42 3.000
IOR   CB      CA      N           113.16 3.000
IOR   OXT     C       O           124.79 3.000
IOR   OXT     C       CA          117.35 3.000
IOR   O       C       CA          117.85 3.000
IOR   HB2     CB      HB3         107.57 3.000
IOR   HB2     CB      CG          110.24 3.000
IOR   HB3     CB      CG          109.86 3.000
IOR   HB2     CB      CA          107.17 3.000
IOR   HB3     CB      CA          110.32 3.000
IOR   CG      CB      CA          111.56 3.000
IOR   HG2     CG      HG3         107.53 3.000
IOR   HG2     CG      CD          110.01 3.000
IOR   HG3     CG      CD          110.15 3.000
IOR   HG2     CG      CB          109.74 3.000
IOR   HG3     CG      CB          109.21 3.000
IOR   CD      CG      CB          110.16 3.000
IOR   HD2     CD      HD3         107.55 3.000
IOR   HD2     CD      NE          107.76 3.000
IOR   HD3     CD      NE          110.15 3.000
IOR   HD2     CD      CG          109.91 3.000
IOR   HD3     CD      CG          109.37 3.000
IOR   NE      CD      CG          111.99 3.000
IOR   HE      NE      C1          117.35 3.000
IOR   HE      NE      CD          116.33 3.000
IOR   C1      NE      CD          121.26 3.000
IOR   N2      C1      N5          114.98 3.000
IOR   N5      C1      NE          125.44 3.000
IOR   N2      C1      NE          119.58 3.000
IOR   C4      N5      C1          106.95 3.000
IOR   H5      N2      C3          113.85 3.000
IOR   H5      N2      C1          113.65 3.000
IOR   C3      N2      C1          105.02 3.000
IOR   C3      C4      O4          122.94 3.000
IOR   O4      C4      N5          128.07 3.000
IOR   C3      C4      N5          108.96 3.000
IOR   H3      C3      C6          110.06 3.000
IOR   H3      C3      C4          108.20 3.000
IOR   C6      C3      C4          110.93 3.000
IOR   H3      C3      N2          107.14 3.000
IOR   C4      C3      N2          103.76 3.000
IOR   C6      C3      N2          116.31 3.000
IOR   H62     C6      H61         108.37 3.000
IOR   H62     C6      H63         108.67 3.000
IOR   H61     C6      H63         108.98 3.000
IOR   H62     C6      C3          111.50 3.000
IOR   H61     C6      C3          108.43 3.000
IOR   H63     C6      C3          110.83 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
IOR CONST_01       C3      C4      N5      C1            0.77   0.0 0
IOR CONST_02       C3      N2      C1      N5            6.08   0.0 0
IOR CONST_03       C4      N5      C1      N2           -4.28   0.0 0
IOR CONST_04       C3      N2      C1      NE         -173.48   0.0 0
IOR CONST_05       C4      N5      C1      NE          175.25   0.0 0
IOR CONST_06       H5      N2      C1      N5          131.15   0.0 0
IOR CONST_07       N2      C1      NE      CD         -168.54   0.0 0
IOR CONST_08       N5      C1      NE      CD           11.95   0.0 0
IOR CONST_09       HE      NE      C1      N5          165.85   0.0 0
IOR Var_01         C1      NE      CD      CG          169.70  30.0 1
IOR Var_02         CD      CG      CB      CA         -178.92  30.0 1
IOR Var_03         NE      CD      CG      CB          178.07  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
IOR chir_01   CA      CB      N       C     positiv
IOR chir_02   C3      C6      N2      C4    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
IOR plan-1     CD 0.020
IOR plan-1     NE 0.020
IOR plan-1     C1 0.020
IOR plan-1     N5 0.020
IOR plan-1     N2 0.020
IOR plan-1     C4 0.020
IOR plan-1     O4 0.020
IOR plan-1     C3 0.020
IOR plan-1     HE 0.020
IOR plan-1     H5 0.020
IOR plan-2     CA 0.020
IOR plan-2      C 0.020
IOR plan-2      O 0.020
IOR plan-2    OXT 0.020
