# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-1137 (Mon Aug 22 05:16:00 2012)
#   - file written: Tue Aug 28 15:16:37 2012
#
#   Inital geometry file: a 90 line input string
#   Ligand name: amino({(4R)-4-carboxy-4-[(carboxyacetyl)amino]butyl}amino)methaniminium
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: NC(=[NH2+])NCCC[C@@H](NC(=O)CC(O)=O)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
MGG        MGG 'amino({(4R)-4-carboxy-4-[(carboxyacetyl)amino]butyl}amino)methaniminium' L-peptide 35 18 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_MGG
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
MGG         N      N   NH1   .          1.2895    2.2332   -2.2287
MGG         CA     C   CH1   .         -0.0651    2.1619   -1.7216
MGG         CB     C   CH2   .         -0.2324    2.0060   -0.2045
MGG         CG     C   CH2   .          0.4602    0.7912    0.3761
MGG         CD     C   CH2   .          0.7157    0.9430    1.8750
MGG         NE     N   NH1   .          1.7212    1.9211    2.2399
MGG         CZ     C   C     .          3.1081    1.7838    2.0974
MGG         NH1    N   NH2   .          3.9174    2.8318    2.5040
MGG         NH2    N   NC2   .          3.7032    0.6594    1.5750
MGG         C3     C   C     .          2.1631    3.2777   -2.0874
MGG         O3     O   O     .          1.8869    4.3377   -1.4809
MGG         C2     C   CH2   .          3.5440    3.1127   -2.7154
MGG         C1     C   C     .          4.5513    2.6909   -1.6930
MGG         O12    O   O     .          4.6687    3.0573   -0.5142
MGG         O1     O   OH1   .          5.4399    1.7832   -2.1558
MGG         C      C   C     .         -0.8523    1.0501   -2.4181
MGG         O      O   O     .         -2.0593    0.8238   -2.3485
MGG         OXT    O   OH1   .         -0.0949    0.2351   -3.1984
MGG        H       H   HNH1  .          1.5904    1.4212   -2.7288
MGG        HA      H   HCH1  .         -0.5934    3.1276   -2.0142
MGG        HB2     H   HCH2  .         -1.3371    1.9213   -0.0097
MGG        HB3     H   HCH2  .          0.1222    2.9519    0.2838
MGG        HG2     H   HCH2  .          1.4262    0.5923   -0.1566
MGG        HG3     H   HCH2  .         -0.1940   -0.1124    0.2226
MGG        HD2     H   HCH2  .         -0.2377    1.2779    2.3828
MGG        HD3     H   HCH2  .          0.9900   -0.0580    2.3141
MGG        HE      H   HNH1  .          1.3835    2.7823    2.6328
MGG        HH11    H   HNH2  .          4.9123    2.7754    2.4205
MGG        HH12    H   HNH2  .          3.5169    3.6636    2.8883
MGG        HH21    H   HNC2  .          3.1762   -0.1232    1.2671
MGG        HH22    H   HNC2  .          4.6964    0.6181    1.4982
MGG        H21     H   HCH2  .          3.5503    2.3880   -3.5745
MGG        H22     H   HCH2  .          3.8584    4.1179   -3.1165
MGG        H1      H   HOH1  .          6.0753    1.5377   -1.4582
MGG        HXT     H   HOH1  .         -0.6542   -0.4474   -3.6107
#
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
MGG   N       CA    single        1.448 0.020
MGG   N       C3    single        1.369 0.020
MGG   N      H      single        1.000 0.020
MGG   CA      CB    single        1.534 0.020
MGG   CA      C     single        1.530 0.020
MGG   CA     HA     single        1.139 0.020
MGG   CB      CG    single        1.514 0.020
MGG   CB     HB2    single        1.125 0.020
MGG   CB     HB3    single        1.122 0.020
MGG   CG      CD    single        1.528 0.020
MGG   CG     HG2    single        1.121 0.020
MGG   CG     HG3    single        1.126 0.020
MGG   CD      NE    single        1.449 0.020
MGG   CD     HD2    single        1.131 0.020
MGG   CD     HD3    single        1.127 0.020
MGG   NE      CZ    single        1.401 0.020
MGG   NE     HE     single        1.005 0.020
MGG   CZ      NH1   single        1.385 0.020
MGG   CZ      NH2   double        1.375 0.020
MGG   NH1    HH11   single        1.000 0.020
MGG   NH1    HH12   single        1.000 0.020
MGG   NH2    HH21   single        0.993 0.020
MGG   NH2    HH22   single        0.997 0.020
MGG   C3      O3    double        1.252 0.020
MGG   C3      C2    single        1.526 0.020
MGG   C2      C1    single        1.496 0.020
MGG   C2     H21    single        1.124 0.020
MGG   C2     H22    single        1.127 0.020
MGG   C1      O12   double        1.240 0.020
MGG   C1      O1    single        1.352 0.020
MGG   O1     H1     single        0.975 0.020
MGG   C       O     double        1.230 0.020
MGG   C       OXT   single        1.359 0.020
MGG   OXT    HXT    single        0.974 0.020
#
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
MGG  H        N       C3          118.62 3.000
MGG  H        N       CA          114.63 3.000
MGG   C3      N       CA          126.75 3.000
MGG  HA       CA      C           105.10 3.000
MGG  HA       CA      CB          106.83 3.000
MGG   C       CA      CB          108.67 3.000
MGG  HA       CA      N           107.59 3.000
MGG   C       CA      N           110.96 3.000
MGG   CB      CA      N           116.95 3.000
MGG  HB3      CB     HB2          107.37 3.000
MGG  HB3      CB      CG          111.40 3.000
MGG  HB2      CB      CG          108.81 3.000
MGG  HB3      CB      CA          108.07 3.000
MGG  HB2      CB      CA          106.62 3.000
MGG   CG      CB      CA          114.26 3.000
MGG  HG3      CG     HG2          107.07 3.000
MGG  HG3      CG      CD          108.10 3.000
MGG  HG2      CG      CD          109.86 3.000
MGG  HG3      CG      CB          109.01 3.000
MGG  HG2      CG      CB          110.75 3.000
MGG   CD      CG      CB          111.89 3.000
MGG  HD3      CD     HD2          107.05 3.000
MGG  HD3      CD      NE          109.42 3.000
MGG  HD2      CD      NE          105.78 3.000
MGG  HD3      CD      CG          109.55 3.000
MGG  HD2      CD      CG          109.20 3.000
MGG   NE      CD      CG          115.47 3.000
MGG  HE       NE      CZ          117.15 3.000
MGG  HE       NE      CD          116.33 3.000
MGG   CZ      NE      CD          126.52 3.000
MGG   NH2     CZ      NH1         118.51 3.000
MGG   NH2     CZ      NE          123.17 3.000
MGG   NH1     CZ      NE          118.32 3.000
MGG  HH12     NH1    HH11         118.52 3.000
MGG  HH12     NH1     CZ          120.54 3.000
MGG  HH11     NH1     CZ          120.94 3.000
MGG  HH22     NH2    HH21         118.19 3.000
MGG  HH22     NH2     CZ          119.62 3.000
MGG  HH21     NH2     CZ          122.19 3.000
MGG   C2      C3      O3          119.37 3.000
MGG   C2      C3      N           116.90 3.000
MGG   O3      C3      N           123.72 3.000
MGG  H22      C2     H21          107.55 3.000
MGG  H22      C2      C1          107.87 3.000
MGG  H21      C2      C1          109.68 3.000
MGG  H22      C2      C3          107.61 3.000
MGG  H21      C2      C3          112.92 3.000
MGG   C1      C2      C3          111.01 3.000
MGG   O1      C1      O12         117.48 3.000
MGG   O1      C1      C2          113.45 3.000
MGG   O12     C1      C2          129.06 3.000
MGG  H1       O1      C1          110.64 3.000
MGG   OXT     C       O           117.97 3.000
MGG   OXT     C       CA          114.23 3.000
MGG   O       C       CA          127.80 3.000
MGG  HXT      OXT     C           110.08 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
MGG CONST_01       O3      C3      N       CA           -0.04   0.0 0
MGG CONST_02       C2      C3      N       CA          179.99   0.0 0
MGG CONST_03       NH1     CZ      NE      CD          179.98   0.0 0
MGG CONST_04       NH1     CZ      NE      CD          179.98   0.0 0
MGG CONST_05       NH2     CZ      NE      CD           -0.08   0.0 0
MGG CONST_06       NH2     CZ      NE      CD           -0.08   0.0 0
MGG CONST_07      H        N       C3      O3         -180.00   0.0 0
MGG CONST_08       HXT     OXT     C       CA         -179.99   0.0 0
MGG CONST_09      HH11     NH1     CZ      NE          179.97   0.0 0
MGG CONST_10      HH12     NH1     CZ      NE           -0.05   0.0 0
MGG CONST_11      HH21     NH2     CZ      NE            0.04   0.0 0
MGG CONST_12      HH22     NH2     CZ      NE         -179.97   0.0 0
MGG CONST_13       HE      NE      CZ      NH1           0.07   0.0 0
MGG CONST_14       H1      O1      C1      C2         -180.00   0.0 0
MGG Var_01         C1      C2      C3      N           -98.49  30.0 3
MGG Var_02         CD      CG      CB      CA          158.75  30.0 3
MGG Var_03         NE      CD      CG      CB          -69.90  30.0 3
MGG Var_04         CZ      NE      CD      CG          -74.01  30.0 3
MGG Var_05         O12     C1      C2      C3          -38.98  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
MGG chir_01   CA      N       CB      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
MGG plan-1      N 0.020
MGG plan-1     CA 0.020
MGG plan-1     C3 0.020
MGG plan-1     O3 0.020
MGG plan-1     C2 0.020
MGG plan-1      H 0.020
MGG plan-2     CD 0.020
MGG plan-2     NE 0.020
MGG plan-2     CZ 0.020
MGG plan-2    NH1 0.020
MGG plan-2    NH2 0.020
MGG plan-2     HE 0.020
MGG plan-2   HH11 0.020
MGG plan-2   HH12 0.020
MGG plan-2   HH21 0.020
MGG plan-2   HH22 0.020
MGG plan-3     C2 0.020
MGG plan-3     C1 0.020
MGG plan-3    O12 0.020
MGG plan-3     O1 0.020
MGG plan-3     H1 0.020
MGG plan-4     CA 0.020
MGG plan-4      C 0.020
MGG plan-4      O 0.020
MGG plan-4    OXT 0.020
MGG plan-4    HXT 0.020
