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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
CLI CLI '3-(2-CARBOXY-ETHYL)-4,6-DICHLORO-1H-' non-polymer 26 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CLI
#
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
CLI CL10 CL CL 0.000 0.000 0.000 0.000
CLI C4 C CR6 0.000 -1.347 -0.105 -1.090
CLI C1 C CR56 0.000 -2.655 0.029 -0.606
CLI C9 C CR16 0.000 -1.134 -0.312 -2.423
CLI HC9 H H 0.000 -0.122 -0.412 -2.796
CLI C13 C CR6 0.000 -2.204 -0.397 -3.306
CLI CL17 CL CL 0.000 -1.906 -0.661 -4.996
CLI C8 C CR16 0.000 -3.498 -0.274 -2.852
CLI HC8 H H 0.000 -4.326 -0.342 -3.548
CLI C3 C CR56 0.000 -3.741 -0.063 -1.498
CLI N7 N NR15 0.000 -4.892 0.095 -0.763
CLI HN7 H H 0.000 -5.860 0.080 -1.142
CLI C5 C CR5 0.000 -4.549 0.278 0.563
CLI C11 C C 0.000 -5.497 0.482 1.667
CLI O15 O OC -0.500 -5.073 0.637 2.834
CLI O14 O OC -0.500 -6.727 0.502 1.439
CLI C2 C CR5 0.000 -3.196 0.238 0.684
CLI C6 C CH2 0.000 -2.412 0.395 1.961
CLI H61 H H 0.000 -2.962 1.042 2.648
CLI H62 H H 0.000 -1.442 0.843 1.740
CLI C12 C CH2 0.000 -2.208 -0.977 2.605
CLI H121 H H 0.000 -1.659 -1.623 1.917
CLI H122 H H 0.000 -3.180 -1.424 2.825
CLI C16 C C 0.000 -1.425 -0.820 3.883
CLI O19 O OC -0.500 -1.144 -1.826 4.572
CLI O18 O OC -0.500 -1.053 0.315 4.254
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
CLI CL10 n/a C4 START
CLI C4 CL10 C9 .
CLI C1 C4 . .
CLI C9 C4 C13 .
CLI HC9 C9 . .
CLI C13 C9 C8 .
CLI CL17 C13 . .
CLI C8 C13 C3 .
CLI HC8 C8 . .
CLI C3 C8 N7 .
CLI N7 C3 C5 .
CLI HN7 N7 . .
CLI C5 N7 C2 .
CLI C11 C5 O14 .
CLI O15 C11 . .
CLI O14 C11 . .
CLI C2 C5 C6 .
CLI C6 C2 C12 .
CLI H61 C6 . .
CLI H62 C6 . .
CLI C12 C6 C16 .
CLI H121 C12 . .
CLI H122 C12 . .
CLI C16 C12 O18 .
CLI O19 C16 . .
CLI O18 C16 . END
CLI C2 C1 . ADD
CLI C1 C3 . 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
CLI O19 C16 deloc 1.250 0.020
CLI O18 C16 deloc 1.250 0.020
CLI C16 C12 single 1.510 0.020
CLI C12 C6 single 1.524 0.020
CLI H121 C12 single 1.092 0.020
CLI H122 C12 single 1.092 0.020
CLI C6 C2 single 1.510 0.020
CLI H61 C6 single 1.092 0.020
CLI H62 C6 single 1.092 0.020
CLI C2 C1 single 1.490 0.020
CLI C2 C5 double 1.490 0.020
CLI C1 C3 double 1.490 0.020
CLI C1 C4 single 1.490 0.020
CLI C11 C5 single 1.490 0.020
CLI C5 N7 single 1.340 0.020
CLI O14 C11 deloc 1.250 0.020
CLI O15 C11 deloc 1.250 0.020
CLI N7 C3 single 1.340 0.020
CLI HN7 N7 single 1.040 0.020
CLI C3 C8 single 1.390 0.020
CLI C8 C13 double 1.390 0.020
CLI HC8 C8 single 1.083 0.020
CLI CL17 C13 single 1.795 0.020
CLI C13 C9 single 1.390 0.020
CLI C9 C4 double 1.390 0.020
CLI HC9 C9 single 1.083 0.020
CLI C4 CL10 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
CLI CL10 C4 C1 120.000 3.000
CLI CL10 C4 C9 120.000 3.000
CLI C1 C4 C9 120.000 3.000
CLI C4 C1 C2 132.000 3.000
CLI C4 C1 C3 120.000 3.000
CLI C2 C1 C3 108.000 3.000
CLI C4 C9 HC9 120.000 3.000
CLI C4 C9 C13 120.000 3.000
CLI HC9 C9 C13 120.000 3.000
CLI C9 C13 CL17 120.000 3.000
CLI C9 C13 C8 120.000 3.000
CLI CL17 C13 C8 120.000 3.000
CLI C13 C8 HC8 120.000 3.000
CLI C13 C8 C3 120.000 3.000
CLI HC8 C8 C3 120.000 3.000
CLI C8 C3 N7 132.000 3.000
CLI C8 C3 C1 120.000 3.000
CLI N7 C3 C1 108.000 3.000
CLI C3 N7 HN7 126.000 3.000
CLI C3 N7 C5 108.000 3.000
CLI HN7 N7 C5 126.000 3.000
CLI N7 C5 C11 126.000 3.000
CLI N7 C5 C2 108.000 3.000
CLI C11 C5 C2 117.000 3.000
CLI C5 C11 O15 120.000 3.000
CLI C5 C11 O14 120.000 3.000
CLI O15 C11 O14 123.000 3.000
CLI C5 C2 C6 126.000 3.000
CLI C5 C2 C1 108.000 3.000
CLI C6 C2 C1 126.000 3.000
CLI C2 C6 H61 109.470 3.000
CLI C2 C6 H62 109.470 3.000
CLI C2 C6 C12 109.470 3.000
CLI H61 C6 H62 107.900 3.000
CLI H61 C6 C12 109.470 3.000
CLI H62 C6 C12 109.470 3.000
CLI C6 C12 H121 109.470 3.000
CLI C6 C12 H122 109.470 3.000
CLI C6 C12 C16 109.470 3.000
CLI H121 C12 H122 107.900 3.000
CLI H121 C12 C16 109.470 3.000
CLI H122 C12 C16 109.470 3.000
CLI C12 C16 O19 118.500 3.000
CLI C12 C16 O18 118.500 3.000
CLI O19 C16 O18 123.000 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
CLI CONST_1 CL10 C4 C1 C2 0.000 0.000 0
CLI CONST_2 C4 C1 C3 C8 0.000 0.000 0
CLI CONST_3 CL10 C4 C9 C13 180.000 0.000 0
CLI CONST_4 C4 C9 C13 C8 0.000 0.000 0
CLI CONST_5 C9 C13 C8 C3 0.000 0.000 0
CLI CONST_6 C13 C8 C3 N7 180.000 0.000 0
CLI CONST_7 C8 C3 N7 C5 180.000 0.000 0
CLI CONST_8 C3 N7 C5 C2 0.000 0.000 0
CLI var_1 N7 C5 C11 O14 -0.049 20.000 1
CLI CONST_9 N7 C5 C2 C6 180.000 0.000 0
CLI CONST_10 C5 C2 C1 C4 180.000 0.000 0
CLI var_2 C5 C2 C6 C12 90.049 20.000 2
CLI var_3 C2 C6 C12 C16 180.000 20.000 3
CLI var_4 C6 C12 C16 O18 -0.056 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
CLI plan-1 C16 0.020
CLI plan-1 O19 0.020
CLI plan-1 O18 0.020
CLI plan-1 C12 0.020
CLI plan-2 C2 0.020
CLI plan-2 C6 0.020
CLI plan-2 C1 0.020
CLI plan-2 C5 0.020
CLI plan-2 N7 0.020
CLI plan-2 C3 0.020
CLI plan-2 C4 0.020
CLI plan-2 C8 0.020
CLI plan-2 C13 0.020
CLI plan-2 C9 0.020
CLI plan-2 C11 0.020
CLI plan-2 HN7 0.020
CLI plan-2 HC8 0.020
CLI plan-2 CL17 0.020
CLI plan-2 HC9 0.020
CLI plan-2 CL10 0.020
CLI plan-3 C11 0.020
CLI plan-3 C5 0.020
CLI plan-3 O14 0.020
CLI plan-3 O15 0.020
# ------------------------------------------------------
|
