# Created using JLigand 1.0.37
# and
# dictionary  5.36    ( 03/05/2012 )
# libcheck    5.2.1   ( 14/05/2011 )
# refmac      5.7.32  ( 05/09/2012 )
#
# 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
LNR      LNR '.                                   ' .                  23  12 .

data_comp_LNR

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
 LNR           OAD    O    OH1       0.000      1.143   -1.907    1.328
 LNR           HOAD   H    H         0.000      0.660   -1.624    2.117
 LNR           CAL    C    CH1       0.000      0.506   -1.551    0.099
 LNR           HAL    H    H         0.000      1.109   -1.904   -0.738
 LNR           CAH    C    CH2       0.000     -0.880   -2.194    0.036
 LNR           HAH    H    H         0.000     -1.483   -1.841    0.873
 LNR           HAHA   H    H         0.000     -1.365   -1.923   -0.902
 LNR           NAA    N    NT2       0.000     -0.746   -3.655    0.112
 LNR           HNAB   H    H         0.000     -1.649   -4.104    0.073
 LNR           HNAA   H    H         0.000     -0.241   -3.929    0.942
 LNR           CAK    C    CR6       0.000      0.368   -0.052    0.021
 LNR           CAG    C    CR16      0.000      0.489    0.588   -1.199
 LNR           HAG    H    H         0.000      0.681    0.016   -2.094
 LNR           CAF    C    CR16      0.000      0.123    0.678    1.168
 LNR           HAF    H    H         0.000      0.030    0.173    2.119
 LNR           CAE    C    CR16      0.000      0.001    2.054    1.102
 LNR           HAE    H    H         0.000     -0.186    2.623    2.001
 LNR           CAI    C    CR6       0.000      0.120    2.703   -0.116
 LNR           OAB    O    OH1       0.000      0.000    4.056   -0.182
 LNR           HOAB   H    H         0.000     -0.905    4.364   -0.330
 LNR           CAJ    C    CR6       0.000      0.362    1.967   -1.272
 LNR           OAC    O    OH1       0.000      0.479    2.599   -2.470
 LNR           HOAC   H    H         0.000      1.384    2.864   -2.688

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
 LNR      OAD    HOAD      single      0.967    0.020
 LNR      OAD    CAL       single      1.429    0.020
 LNR      CAL    HAL       single      1.090    0.020
 LNR      CAL    CAH       single      1.530    0.020
 LNR      CAL    CAK       single      1.507    0.020
 LNR      CAH    HAH       single      1.090    0.020
 LNR      CAH    HAHA      single      1.090    0.020
 LNR      CAH    NAA       single      1.469    0.020
 LNR      NAA    HNAB      single      1.009    0.020
 LNR      NAA    HNAA      single      1.009    0.020
 LNR      CAK    CAG       aromatic    1.383    0.020
 LNR      CAK    CAF       aromatic    1.382    0.020
 LNR      CAG    HAG       single      1.080    0.020
 LNR      CAG    CAJ       aromatic    1.386    0.020
 LNR      CAF    HAF       single      1.080    0.020
 LNR      CAF    CAE       aromatic    1.382    0.020
 LNR      CAE    HAE       single      1.080    0.020
 LNR      CAE    CAI       aromatic    1.386    0.020
 LNR      CAI    OAB       single      1.360    0.020
 LNR      CAI    CAJ       aromatic    1.392    0.020
 LNR      OAB    HOAB      single      0.967    0.020
 LNR      CAJ    OAC       single      1.360    0.020
 LNR      OAC    HOAC      single      0.967    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
 LNR      OAD    CAL    HAL     109.469    3.000
 LNR      OAD    CAL    CAH     109.510    3.000
 LNR      OAD    CAL    CAK     109.464    3.000
 LNR      HOAD   OAD    CAL     113.984    3.000
 LNR      CAL    CAH    HAH     109.479    3.000
 LNR      CAL    CAH    HAHA    109.484    3.000
 LNR      CAL    CAH    NAA     109.458    3.000
 LNR      CAL    CAK    CAG     119.883    3.000
 LNR      CAL    CAK    CAF     119.935    3.000
 LNR      HAL    CAL    CAH     109.479    3.000
 LNR      HAL    CAL    CAK     109.458    3.000
 LNR      CAH    CAL    CAK     109.448    3.000
 LNR      CAH    NAA    HNAB    110.979    3.000
 LNR      CAH    NAA    HNAA    110.989    3.000
 LNR      HAH    CAH    HAHA    109.505    3.000
 LNR      HAH    CAH    NAA     109.455    3.000
 LNR      HAHA   CAH    NAA     109.445    3.000
 LNR      HNAB   NAA    HNAA    110.998    3.000
 LNR      CAK    CAG    HAG     120.043    3.000
 LNR      CAK    CAG    CAJ     119.947    3.000
 LNR      CAK    CAF    HAF     119.899    3.000
 LNR      CAK    CAF    CAE     120.147    3.000
 LNR      CAG    CAK    CAF     120.182    3.000
 LNR      CAG    CAJ    CAI     119.877    3.000
 LNR      CAG    CAJ    OAC     120.060    3.000
 LNR      HAG    CAG    CAJ     120.010    3.000
 LNR      CAF    CAE    HAE     120.021    3.000
 LNR      CAF    CAE    CAI     120.014    3.000
 LNR      HAF    CAF    CAE     119.953    3.000
 LNR      CAE    CAI    OAB     120.063    3.000
 LNR      CAE    CAI    CAJ     119.831    3.000
 LNR      HAE    CAE    CAI     119.965    3.000
 LNR      CAI    OAB    HOAB    113.998    3.000
 LNR      CAI    CAJ    OAC     120.062    3.000
 LNR      OAB    CAI    CAJ     120.106    3.000
 LNR      CAJ    OAC    HOAC    113.984    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
 LNR      var_2    OAD    CAL    CAH    NAA      -60.003   20.000   3
 LNR      var_4    OAD    CAL    CAK    CAF      -34.998   20.000   3
 LNR      var_1    HOAD   OAD    CAL    CAK       60.044   20.000   3
 LNR      var_3    CAL    CAH    NAA    HNAA      56.041   20.000   3
 LNR      CONST_1  CAL    CAK    CAG    CAJ     -179.981    0.000   0
 LNR      CONST_2  CAL    CAK    CAF    CAE      179.707    0.000   0
 LNR      CONST_6  CAK    CAG    CAJ    CAI        0.296    0.000   0
 LNR      CONST_3  CAK    CAF    CAE    CAI        0.251    0.000   0
 LNR      CONST_4  CAF    CAE    CAI    CAJ        0.001    0.000   0
 LNR      var_5    CAE    CAI    OAB    HOAB     -89.995   20.000   3
 LNR      CONST_5  CAE    CAI    CAJ    OAC      179.980    0.000   0
 LNR      var_6    CAI    CAJ    OAC    HOAC      90.048   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
 LNR      chir_01  CAL    OAD    CAH    CAK       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
 LNR      plan-1    CAL       0.020
 LNR      plan-1    CAK       0.020
 LNR      plan-1    CAG       0.020
 LNR      plan-1    HAG       0.020
 LNR      plan-1    CAF       0.020
 LNR      plan-1    HAF       0.020
 LNR      plan-1    CAE       0.020
 LNR      plan-1    HAE       0.020
 LNR      plan-1    CAI       0.020
 LNR      plan-1    OAB       0.020
 LNR      plan-1    CAJ       0.020
 LNR      plan-1    OAC       0.020

