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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
H33 H33 '8-CHLORO-1,3-DIMETHYL-3,7-DIHYDRO-1H' non-polymer 21 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_H33
#
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
H33 CL CL CL 0.000 0.000 0.000 0.000
H33 C8 C CR5 0.000 -1.516 0.723 -0.207
H33 N7 N NR15 0.000 -1.597 2.027 -0.624
H33 H7 H H 0.000 -0.799 2.658 -0.840
H33 C3 C CR56 0.000 -2.924 2.339 -0.702
H33 C2 C CR6 0.000 -3.566 3.555 -1.082
H33 O20 O O 0.000 -2.952 4.565 -1.416
H33 N9 N NRD5 0.000 -2.707 0.190 -0.018
H33 C4 C CR56 0.000 -3.579 1.199 -0.327
H33 N5 N NR6 0.000 -4.965 1.132 -0.282
H33 C11 C CH3 0.000 -5.627 -0.102 0.125
H33 H113 H H 0.000 -5.888 -0.661 -0.736
H33 H112 H H 0.000 -4.971 -0.670 0.730
H33 H111 H H 0.000 -6.501 0.133 0.673
H33 C6 C CR6 0.000 -5.732 2.270 -0.634
H33 O19 O O 0.000 -6.968 2.269 -0.613
H33 N1 N NR6 0.000 -4.980 3.438 -1.022
H33 C15 C CH3 0.000 -5.770 4.609 -1.385
H33 H153 H H 0.000 -5.305 5.479 -1.002
H33 H152 H H 0.000 -5.835 4.676 -2.439
H33 H151 H H 0.000 -6.742 4.518 -0.975
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
H33 CL n/a C8 START
H33 C8 CL N9 .
H33 N7 C8 C3 .
H33 H7 N7 . .
H33 C3 N7 C2 .
H33 C2 C3 O20 .
H33 O20 C2 . .
H33 N9 C8 C4 .
H33 C4 N9 N5 .
H33 N5 C4 C6 .
H33 C11 N5 H111 .
H33 H113 C11 . .
H33 H112 C11 . .
H33 H111 C11 . .
H33 C6 N5 N1 .
H33 O19 C6 . .
H33 N1 C6 C15 .
H33 C15 N1 H151 .
H33 H153 C15 . .
H33 H152 C15 . .
H33 H151 C15 . END
H33 N1 C2 . ADD
H33 C3 C4 . 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
H33 H113 C11 single 1.059 0.020
H33 N1 C2 single 1.410 0.020
H33 C2 C3 single 1.490 0.020
H33 C3 C4 double 1.490 0.020
H33 N5 C4 single 1.337 0.020
H33 N1 C6 single 1.410 0.020
H33 C6 N5 single 1.410 0.020
H33 C3 N7 single 1.340 0.020
H33 N7 C8 single 1.340 0.020
H33 C4 N9 single 1.350 0.020
H33 N9 C8 double 1.350 0.020
H33 C11 N5 single 1.465 0.020
H33 C15 N1 single 1.465 0.020
H33 O19 C6 double 1.250 0.020
H33 O20 C2 double 1.250 0.020
H33 C8 CL single 1.845 0.020
H33 H151 C15 single 1.059 0.020
H33 H152 C15 single 1.059 0.020
H33 H153 C15 single 1.059 0.020
H33 H7 N7 single 1.040 0.020
H33 H111 C11 single 1.059 0.020
H33 H112 C11 single 1.059 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
H33 CL C8 N7 108.000 3.000
H33 CL C8 N9 108.000 3.000
H33 N7 C8 N9 108.000 3.000
H33 C8 N7 H7 126.000 3.000
H33 C8 N7 C3 108.000 3.000
H33 H7 N7 C3 126.000 3.000
H33 N7 C3 C2 132.000 3.000
H33 N7 C3 C4 108.000 3.000
H33 C2 C3 C4 120.000 3.000
H33 C3 C2 O20 120.000 3.000
H33 C3 C2 N1 120.000 3.000
H33 O20 C2 N1 120.000 3.000
H33 C8 N9 C4 108.000 3.000
H33 N9 C4 N5 120.000 3.000
H33 N9 C4 C3 108.000 3.000
H33 N5 C4 C3 120.000 3.000
H33 C4 N5 C11 120.000 3.000
H33 C4 N5 C6 120.000 3.000
H33 C11 N5 C6 120.000 3.000
H33 N5 C11 H113 109.470 3.000
H33 N5 C11 H112 109.470 3.000
H33 N5 C11 H111 109.470 3.000
H33 H113 C11 H112 109.470 3.000
H33 H113 C11 H111 109.470 3.000
H33 H112 C11 H111 109.470 3.000
H33 N5 C6 O19 120.000 3.000
H33 N5 C6 N1 120.000 3.000
H33 O19 C6 N1 120.000 3.000
H33 C6 N1 C15 120.000 3.000
H33 C6 N1 C2 120.000 3.000
H33 C15 N1 C2 120.000 3.000
H33 N1 C15 H153 109.470 3.000
H33 N1 C15 H152 109.470 3.000
H33 N1 C15 H151 109.470 3.000
H33 H153 C15 H152 109.470 3.000
H33 H153 C15 H151 109.470 3.000
H33 H152 C15 H151 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
H33 CONST_1 CL C8 N7 C3 180.000 0.000 0
H33 CONST_2 C8 N7 C3 C2 180.000 0.000 0
H33 CONST_3 N7 C3 C4 N9 0.000 0.000 0
H33 CONST_4 N7 C3 C2 O20 0.000 0.000 0
H33 CONST_5 CL C8 N9 C4 180.000 0.000 0
H33 CONST_6 C8 N9 C4 N5 180.000 0.000 0
H33 CONST_7 N9 C4 N5 C6 180.000 0.000 0
H33 var_1 C4 N5 C11 H111 144.443 20.000 1
H33 CONST_8 C4 N5 C6 N1 0.000 0.000 0
H33 CONST_9 N5 C6 N1 C15 180.000 0.000 0
H33 CONST_10 C6 N1 C2 C3 0.000 0.000 0
H33 var_2 C6 N1 C15 H151 20.327 20.000 1
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
H33 plan-1 N1 0.020
H33 plan-1 C2 0.020
H33 plan-1 C6 0.020
H33 plan-1 C15 0.020
H33 plan-1 N5 0.020
H33 plan-1 C3 0.020
H33 plan-1 O20 0.020
H33 plan-1 C4 0.020
H33 plan-1 N7 0.020
H33 plan-1 C8 0.020
H33 plan-1 N9 0.020
H33 plan-1 C11 0.020
H33 plan-1 O19 0.020
H33 plan-1 H7 0.020
H33 plan-1 CL 0.020
# ------------------------------------------------------
|
