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global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
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
CLU CLU '2,6-DICHLORO-N-IMIDAZOLIDIN-2-YLIDEN' non-polymer 23 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CLU
#
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
CLU CL2 CL CL 0.000 0.000 0.000 0.000
CLU CAM C CR6 0.000 -0.970 -1.313 -0.593
CLU CAN C CR6 0.000 -2.266 -1.499 -0.110
CLU CAL C CR6 0.000 -3.037 -2.561 -0.589
CLU CAD C CR16 0.000 -2.513 -3.417 -1.537
CLU HAD H H 0.000 -3.110 -4.240 -1.910
CLU CAC C CR16 0.000 -1.228 -3.226 -2.011
CLU HAC H H 0.000 -0.822 -3.901 -2.755
CLU CAE C CR16 0.000 -0.458 -2.178 -1.541
CLU HAE H H 0.000 0.548 -2.035 -1.916
CLU CL1 CL CL 0.000 -4.650 -2.802 0.005
CLU NAJ N N 0.000 -2.780 -0.645 0.831
CLU CAK C C 0.000 -3.430 0.432 0.454
CLU NAH N NH1 0.000 -3.971 1.332 1.328
CLU HNAH H H 0.000 -3.932 1.267 2.335
CLU CAF C CH2 0.000 -4.619 2.409 0.566
CLU HAF1 H H 0.000 -4.159 3.379 0.764
CLU HAF2 H H 0.000 -5.690 2.466 0.774
CLU CAG C CH2 0.000 -4.400 2.025 -0.908
CLU HAG1 H H 0.000 -3.818 2.779 -1.442
CLU HAG2 H H 0.000 -5.345 1.860 -1.430
CLU NAI N NH1 0.000 -3.643 0.767 -0.852
CLU HNAI H H 0.000 -3.330 0.236 -1.652
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
CLU CL2 n/a CAM START
CLU CAM CL2 CAN .
CLU CAN CAM NAJ .
CLU CAL CAN CL1 .
CLU CAD CAL CAC .
CLU HAD CAD . .
CLU CAC CAD CAE .
CLU HAC CAC . .
CLU CAE CAC HAE .
CLU HAE CAE . .
CLU CL1 CAL . .
CLU NAJ CAN CAK .
CLU CAK NAJ NAH .
CLU NAH CAK CAF .
CLU HNAH NAH . .
CLU CAF NAH CAG .
CLU HAF1 CAF . .
CLU HAF2 CAF . .
CLU CAG CAF NAI .
CLU HAG1 CAG . .
CLU HAG2 CAG . .
CLU NAI CAG HNAI .
CLU HNAI NAI . END
CLU CAM CAE . ADD
CLU CAK NAI . ADD
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
CLU CL1 CAL single 1.795 0.020
CLU CAN CAM double 1.487 0.020
CLU CAM CAE single 1.390 0.020
CLU CAM CL2 single 1.795 0.020
CLU CAE CAC double 1.390 0.020
CLU HAE CAE single 1.083 0.020
CLU CAC CAD single 1.390 0.020
CLU HAC CAC single 1.083 0.020
CLU CAD CAL double 1.390 0.020
CLU HAD CAD single 1.083 0.020
CLU CAL CAN single 1.487 0.020
CLU NAJ CAN single 1.400 0.020
CLU CAK NAJ double 1.260 0.020
CLU NAH CAK single 1.330 0.020
CLU CAK NAI single 1.330 0.020
CLU NAI CAG single 1.450 0.020
CLU HNAI NAI single 1.010 0.020
CLU CAG CAF single 1.524 0.020
CLU HAG1 CAG single 1.092 0.020
CLU HAG2 CAG single 1.092 0.020
CLU CAF NAH single 1.450 0.020
CLU HAF1 CAF single 1.092 0.020
CLU HAF2 CAF single 1.092 0.020
CLU HNAH NAH 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
CLU CL2 CAM CAN 120.000 3.000
CLU CL2 CAM CAE 120.000 3.000
CLU CAN CAM CAE 120.000 3.000
CLU CAM CAN CAL 120.000 3.000
CLU CAM CAN NAJ 120.000 3.000
CLU CAL CAN NAJ 120.000 3.000
CLU CAN CAL CAD 120.000 3.000
CLU CAN CAL CL1 120.000 3.000
CLU CAD CAL CL1 120.000 3.000
CLU CAL CAD HAD 120.000 3.000
CLU CAL CAD CAC 120.000 3.000
CLU HAD CAD CAC 120.000 3.000
CLU CAD CAC HAC 120.000 3.000
CLU CAD CAC CAE 120.000 3.000
CLU HAC CAC CAE 120.000 3.000
CLU CAC CAE HAE 120.000 3.000
CLU CAC CAE CAM 120.000 3.000
CLU HAE CAE CAM 120.000 3.000
CLU CAN NAJ CAK 120.000 3.000
CLU NAJ CAK NAH 120.000 3.000
CLU NAJ CAK NAI 120.000 3.000
CLU NAH CAK NAI 120.000 3.000
CLU CAK NAH HNAH 120.000 3.000
CLU CAK NAH CAF 121.500 3.000
CLU HNAH NAH CAF 118.500 3.000
CLU NAH CAF HAF1 109.470 3.000
CLU NAH CAF HAF2 109.470 3.000
CLU NAH CAF CAG 112.000 3.000
CLU HAF1 CAF HAF2 107.900 3.000
CLU HAF1 CAF CAG 109.470 3.000
CLU HAF2 CAF CAG 109.470 3.000
CLU CAF CAG HAG1 109.470 3.000
CLU CAF CAG HAG2 109.470 3.000
CLU CAF CAG NAI 112.000 3.000
CLU HAG1 CAG HAG2 107.900 3.000
CLU HAG1 CAG NAI 109.470 3.000
CLU HAG2 CAG NAI 109.470 3.000
CLU CAG NAI HNAI 118.500 3.000
CLU CAG NAI CAK 121.500 3.000
CLU HNAI NAI CAK 120.000 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
CLU CONST_1 CL2 CAM CAE CAC 180.000 0.000 0
CLU CONST_2 CL2 CAM CAN NAJ 0.000 0.000 0
CLU CONST_3 CAM CAN CAL CL1 180.000 0.000 0
CLU CONST_4 CAN CAL CAD CAC 0.000 0.000 0
CLU CONST_5 CAL CAD CAC CAE 0.000 0.000 0
CLU CONST_6 CAD CAC CAE CAM 0.000 0.000 0
CLU var_1 CAM CAN NAJ CAK 90.050 20.000 1
CLU CONST_7 CAN NAJ CAK NAH 180.000 0.000 0
CLU CONST_8 NAJ CAK NAI CAG 180.000 0.000 0
CLU CONST_9 NAJ CAK NAH CAF 180.000 0.000 0
CLU var_2 CAK NAH CAF CAG 0.000 20.000 3
CLU var_3 NAH CAF CAG NAI 0.000 20.000 3
CLU var_4 CAF CAG NAI CAK 0.000 20.000 3
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
CLU plan-1 CAM 0.020
CLU plan-1 CAE 0.020
CLU plan-1 CAN 0.020
CLU plan-1 CL2 0.020
CLU plan-1 CAC 0.020
CLU plan-1 CAD 0.020
CLU plan-1 CAL 0.020
CLU plan-1 HAE 0.020
CLU plan-1 HAC 0.020
CLU plan-1 HAD 0.020
CLU plan-1 NAJ 0.020
CLU plan-1 CL1 0.020
CLU plan-2 NAJ 0.020
CLU plan-2 CAN 0.020
CLU plan-2 CAK 0.020
CLU plan-2 NAI 0.020
CLU plan-2 NAH 0.020
CLU plan-2 HNAI 0.020
CLU plan-2 HNAH 0.020
CLU plan-3 NAI 0.020
CLU plan-3 CAK 0.020
CLU plan-3 CAG 0.020
CLU plan-3 HNAI 0.020
CLU plan-4 NAH 0.020
CLU plan-4 CAK 0.020
CLU plan-4 CAF 0.020
CLU plan-4 HNAH 0.020
# ------------------------------------------------------
|
