# Created using JLigand 1.0.36
# and
# dictionary  5.36    ( 03/05/2012 )
# libcheck    5.2.0   ( 12/12/2011 )
# refmac      5.7.29  ( 25/06/2012 )
#
# Authors: Andrey Lebedev, Paul Young, Alexei Vagin, Garib Murshudov
# E-mail: andrey.lebedev@stfc.ac.uk
#

global_
_lib_name         mon_lib
_lib_version      5.36
_lib_update       03/05/2012

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
CSI      CSI '.                                   ' .                  29  15 .

data_comp_CSI

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
 CSI           O3     O    O         0.000      0.548    0.076    4.233
 CSI           C7     C    C         0.000     -0.103    0.402    3.253
 CSI           O4     O    OH1       0.000     -1.379    0.019    3.194
 CSI           H12    H    H         0.000     -1.618   -0.474    3.991
 CSI           N      N    NH1       0.000      0.446    1.115    2.264
 CSI           H      H    H         0.000      1.419    1.379    2.345
 CSI           CA     C    CH1       0.000     -0.261    1.568    1.071
 CSI           HCA    H    H         0.000      0.318    2.396    0.639
 CSI           C      C    C         0.000     -1.645    2.079    1.382
 CSI           OXT    O    OH1       0.000     -2.739    1.452    0.951
 CSI           HXT    H    H         0.000     -3.273    1.175    1.708
 CSI           O      O    O         0.000     -1.782    3.090    2.054
 CSI           CB     C    CH1       0.000     -0.281    0.425    0.047
 CSI           HB     H    H         0.000     -0.764   -0.435    0.535
 CSI           NG2    N    NH1       0.000      1.081    0.032   -0.304
 CSI           HG2    H    H         0.000      1.669   -0.326    0.436
 CSI           CD2    C    CH1       0.000      1.668    0.106   -1.644
 CSI           NH     N    NH2       0.000      2.457    1.323   -1.723
 CSI           HNH    H    H         0.000      3.173    1.506   -1.036
 CSI           HH     H    H         0.000      2.291    1.987   -2.467
 CSI           CG1    C    CH2       0.000     -1.064    0.761   -1.218
 CSI           HG13   H    H         0.000     -1.103   -0.330   -1.207
 CSI           HG12   H    H         0.000     -0.275    1.498   -1.374
 CSI           CD1    C    CH2       0.000     -0.699    0.382   -2.642
 CSI           HD13   H    H         0.000     -0.962    1.204   -3.310
 CSI           HD12   H    H         0.000     -1.268   -0.495   -2.962
 CSI           NE     N    NH1       0.000      0.725    0.108   -2.764
 CSI           HE     H    H         0.000      1.088   -0.096   -3.684
 CSI           HD2    H    H         0.000      2.336   -0.757   -1.769

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
 CSI      O3     C7        double      1.220    0.020
 CSI      C7     O4        single      1.330    0.020
 CSI      C7     N         single      1.330    0.020
 CSI      O4     H12       single      0.967    0.020
 CSI      N      H         single      1.010    0.020
 CSI      N      CA        single      1.450    0.020
 CSI      CA     HCA       single      1.099    0.020
 CSI      CA     C         single      1.500    0.020
 CSI      CA     CB        single      1.524    0.020
 CSI      C      OXT       single      1.330    0.020
 CSI      C      O         double      1.220    0.020
 CSI      OXT    HXT       single      0.967    0.020
 CSI      CB     HB        single      1.099    0.020
 CSI      CB     NG2       single      1.450    0.020
 CSI      CB     CG1       single      1.524    0.020
 CSI      NG2    HG2       single      1.010    0.020
 CSI      NG2    CD2       single      1.450    0.020
 CSI      CD2    NH        single      1.450    0.020
 CSI      CD2    NE        single      1.450    0.020
 CSI      CD2    HD2       single      1.099    0.020
 CSI      NH     HNH       single      1.010    0.020
 CSI      NH     HH        single      1.010    0.020
 CSI      CG1    HG13      single      1.092    0.020
 CSI      CG1    HG12      single      1.092    0.020
 CSI      CG1    CD1       single      1.524    0.020
 CSI      CD1    HD13      single      1.092    0.020
 CSI      CD1    HD12      single      1.092    0.020
 CSI      CD1    NE        single      1.450    0.020
 CSI      NE     HE        single      1.010    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
 CSI      O3     C7     O4      119.000    3.000
 CSI      O3     C7     N       123.000    3.000
 CSI      C7     O4     H12     109.470    3.000
 CSI      C7     N      H       120.000    3.000
 CSI      C7     N      CA      121.500    3.000
 CSI      O4     C7     N       120.000    3.000
 CSI      N      CA     HCA     108.550    3.000
 CSI      N      CA     C       111.600    3.000
 CSI      N      CA     CB      110.000    3.000
 CSI      H      N      CA      118.500    3.000
 CSI      CA     C      OXT     120.000    3.000
 CSI      CA     C      O       120.500    3.000
 CSI      CA     CB     HB      108.340    3.000
 CSI      CA     CB     NG2     110.000    3.000
 CSI      CA     CB     CG1     111.000    3.000
 CSI      HCA    CA     C       108.810    3.000
 CSI      HCA    CA     CB      108.340    3.000
 CSI      C      CA     CB      109.470    3.000
 CSI      C      OXT    HXT     109.470    3.000
 CSI      OXT    C      O       119.000    3.000
 CSI      CB     NG2    HG2     118.500    3.000
 CSI      CB     NG2    CD2     120.000    3.000
 CSI      CB     CG1    HG13    109.470    3.000
 CSI      CB     CG1    HG12    109.470    3.000
 CSI      CB     CG1    CD1     111.000    3.000
 CSI      HB     CB     NG2     108.550    3.000
 CSI      HB     CB     CG1     108.340    3.000
 CSI      NG2    CB     CG1     110.000    3.000
 CSI      NG2    CD2    NH      109.500    3.000
 CSI      NG2    CD2    NE      109.470    3.000
 CSI      NG2    CD2    HD2     108.550    3.000
 CSI      HG2    NG2    CD2     118.500    3.000
 CSI      CD2    NH     HNH     120.000    3.000
 CSI      CD2    NH     HH      120.000    3.000
 CSI      CD2    NE     CD1     120.000    3.000
 CSI      CD2    NE     HE      118.500    3.000
 CSI      NH     CD2    NE      109.500    3.000
 CSI      NH     CD2    HD2     109.470    3.000
 CSI      HNH    NH     HH      120.000    3.000
 CSI      CG1    CD1    HD13    109.470    3.000
 CSI      CG1    CD1    HD12    109.470    3.000
 CSI      CG1    CD1    NE      112.000    3.000
 CSI      HG13   CG1    HG12    107.900    3.000
 CSI      HG13   CG1    CD1     109.470    3.000
 CSI      HG12   CG1    CD1     109.470    3.000
 CSI      CD1    NE     HE      118.500    3.000
 CSI      HD13   CD1    HD12    107.900    3.000
 CSI      HD13   CD1    NE      109.470    3.000
 CSI      HD12   CD1    NE      109.470    3.000
 CSI      NE     CD2    HD2     108.550    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
 CSI      var_4    O3     C7     N      CA       180.000   20.000   2
 CSI      var_3    C7     N      CA     C          0.000   20.000   3
 CSI      var_5    H12    O4     C7     N        180.000   20.000   3
 CSI      var_7    CA     CB     NG2    CD2        0.000   20.000   3
 CSI      var_8    CA     CB     CG1    CD1      180.000   20.000   3
 CSI      var_6    C      CA     CB     CG1      180.000   20.000   3
 CSI      var_1    HXT    OXT    C      O        180.000   20.000   3
 CSI      var_2    O      C      CA     CB       180.000   20.000   3
 CSI      var_13   CB     NG2    CD2    NE         0.000   20.000   3
 CSI      var_9    CB     CG1    CD1    NE       180.000   20.000   3
 CSI      var_11   NG2    CD2    NE     CD1        0.000   20.000   3
 CSI      var_10   CD2    NE     CD1    CG1        0.000   20.000   3
 CSI      var_12   HNH    NH     CD2    NE       180.000   20.000   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
 CSI      chir_01  CA     N      C      CB        positiv
 CSI      chir_02  CB     CA     CG1    NG2       negativ
 CSI      chir_03  CD2    NG2    NH     NE        both

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
 CSI      plan-2    C7        0.020
 CSI      plan-2    N         0.020
 CSI      plan-2    H         0.020
 CSI      plan-2    CA        0.020
 CSI      plan-3    CA        0.020
 CSI      plan-3    C         0.020
 CSI      plan-3    OXT       0.020
 CSI      plan-3    O         0.020
 CSI      plan-4    CB        0.020
 CSI      plan-4    NG2       0.020
 CSI      plan-4    HG2       0.020
 CSI      plan-4    CD2       0.020
 CSI      plan-5    CD2       0.020
 CSI      plan-5    NH        0.020
 CSI      plan-5    HNH       0.020
 CSI      plan-5    HH        0.020
 CSI      plan-6    CD2       0.020
 CSI      plan-6    CD1       0.020
 CSI      plan-6    NE        0.020
 CSI      plan-6    HE        0.020
 CSI      plan-1    O3        0.020
 CSI      plan-1    C7        0.020
 CSI      plan-1    O4        0.020
 CSI      plan-1    N         0.020
 CSI      plan-1    H         0.020

