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# 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
|
