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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
SKA SKA '7,8-DICHLORO-1,2,3,4-TETRAHYDROISOQU' non-polymer 21 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SKA
#
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
SKA CL3 CL CL 0.000 0.000 0.000 0.000
SKA C3 C CR6 0.000 -1.627 0.604 0.009
SKA C4 C CR6 0.000 -2.693 -0.277 -0.011
SKA CL4 CL CL 0.000 -2.400 -1.988 -0.048
SKA C2 C CR16 0.000 -1.860 1.967 0.032
SKA H2 H H 0.000 -1.027 2.660 0.044
SKA C1 C CR16 0.000 -3.156 2.443 0.040
SKA H1 H H 0.000 -3.339 3.510 0.058
SKA C6 C CR6 0.000 -4.223 1.561 0.026
SKA C5 C CR6 0.000 -3.995 0.201 0.003
SKA C8 C CH2 0.000 -5.628 2.112 0.036
SKA H81 H H 0.000 -5.699 2.940 -0.672
SKA H82 H H 0.000 -5.870 2.471 1.039
SKA C9 C CH2 0.000 -6.610 1.010 -0.364
SKA H91 H H 0.000 -6.463 0.748 -1.414
SKA H92 H H 0.000 -7.635 1.357 -0.217
SKA N10 N NH1 0.000 -6.364 -0.170 0.477
SKA H10 H H 0.000 -6.935 -0.492 1.245
SKA C11 C CH2 0.000 -5.131 -0.787 -0.016
SKA H112 H H 0.000 -5.296 -1.135 -1.038
SKA H111 H H 0.000 -4.885 -1.639 0.622
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
SKA CL3 n/a C3 START
SKA C3 CL3 C2 .
SKA C4 C3 CL4 .
SKA CL4 C4 . .
SKA C2 C3 C1 .
SKA H2 C2 . .
SKA C1 C2 C6 .
SKA H1 C1 . .
SKA C6 C1 C8 .
SKA C5 C6 . .
SKA C8 C6 C9 .
SKA H81 C8 . .
SKA H82 C8 . .
SKA C9 C8 N10 .
SKA H91 C9 . .
SKA H92 C9 . .
SKA N10 C9 C11 .
SKA H10 N10 . .
SKA C11 N10 H111 .
SKA H112 C11 . .
SKA H111 C11 . END
SKA C4 C5 . ADD
SKA C5 C11 . 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
SKA CL4 C4 single 1.795 0.020
SKA C4 C5 double 1.487 0.020
SKA C4 C3 single 1.487 0.020
SKA C5 C11 single 1.511 0.020
SKA C5 C6 single 1.487 0.020
SKA C11 N10 single 1.450 0.020
SKA H111 C11 single 1.092 0.020
SKA H112 C11 single 1.092 0.020
SKA N10 C9 single 1.450 0.020
SKA H10 N10 single 1.010 0.020
SKA C9 C8 single 1.524 0.020
SKA H91 C9 single 1.092 0.020
SKA H92 C9 single 1.092 0.020
SKA C8 C6 single 1.511 0.020
SKA H81 C8 single 1.092 0.020
SKA H82 C8 single 1.092 0.020
SKA C6 C1 double 1.390 0.020
SKA C1 C2 single 1.390 0.020
SKA H1 C1 single 1.083 0.020
SKA C2 C3 double 1.390 0.020
SKA H2 C2 single 1.083 0.020
SKA C3 CL3 single 1.795 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
SKA CL3 C3 C4 120.000 3.000
SKA CL3 C3 C2 120.000 3.000
SKA C4 C3 C2 120.000 3.000
SKA C3 C4 CL4 120.000 3.000
SKA C3 C4 C5 120.000 3.000
SKA CL4 C4 C5 120.000 3.000
SKA C3 C2 H2 120.000 3.000
SKA C3 C2 C1 120.000 3.000
SKA H2 C2 C1 120.000 3.000
SKA C2 C1 H1 120.000 3.000
SKA C2 C1 C6 120.000 3.000
SKA H1 C1 C6 120.000 3.000
SKA C1 C6 C5 120.000 3.000
SKA C1 C6 C8 120.000 3.000
SKA C5 C6 C8 120.000 3.000
SKA C6 C5 C4 120.000 3.000
SKA C6 C5 C11 120.000 3.000
SKA C4 C5 C11 120.000 3.000
SKA C6 C8 H81 109.470 3.000
SKA C6 C8 H82 109.470 3.000
SKA C6 C8 C9 109.470 3.000
SKA H81 C8 H82 107.900 3.000
SKA H81 C8 C9 109.470 3.000
SKA H82 C8 C9 109.470 3.000
SKA C8 C9 H91 109.470 3.000
SKA C8 C9 H92 109.470 3.000
SKA C8 C9 N10 112.000 3.000
SKA H91 C9 H92 107.900 3.000
SKA H91 C9 N10 109.470 3.000
SKA H92 C9 N10 109.470 3.000
SKA C9 N10 H10 118.500 3.000
SKA C9 N10 C11 120.000 3.000
SKA H10 N10 C11 118.500 3.000
SKA N10 C11 H112 109.470 3.000
SKA N10 C11 H111 109.470 3.000
SKA N10 C11 C5 109.500 3.000
SKA H112 C11 H111 107.900 3.000
SKA H112 C11 C5 109.470 3.000
SKA H111 C11 C5 109.470 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
SKA CONST_1 CL3 C3 C4 CL4 0.000 0.000 0
SKA CONST_2 C3 C4 C5 C6 0.000 0.000 0
SKA CONST_3 CL3 C3 C2 C1 180.000 0.000 0
SKA CONST_4 C3 C2 C1 C6 0.000 0.000 0
SKA CONST_5 C2 C1 C6 C8 180.000 0.000 0
SKA CONST_6 C1 C6 C5 C4 0.000 0.000 0
SKA var_1 C6 C5 C11 N10 -30.000 20.000 2
SKA var_2 C1 C6 C8 C9 150.000 20.000 2
SKA var_3 C6 C8 C9 N10 60.000 20.000 3
SKA var_4 C8 C9 N10 C11 -60.000 20.000 3
SKA var_5 C9 N10 C11 C5 60.000 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
SKA plan-1 C4 0.020
SKA plan-1 CL4 0.020
SKA plan-1 C5 0.020
SKA plan-1 C3 0.020
SKA plan-1 C6 0.020
SKA plan-1 C1 0.020
SKA plan-1 C2 0.020
SKA plan-1 C11 0.020
SKA plan-1 C8 0.020
SKA plan-1 H1 0.020
SKA plan-1 H2 0.020
SKA plan-1 CL3 0.020
SKA plan-2 N10 0.020
SKA plan-2 C11 0.020
SKA plan-2 C9 0.020
SKA plan-2 H10 0.020
# ------------------------------------------------------
|
