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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
CBL CBL 'CHLORAMBUCIL ' non-polymer 37 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CBL
#
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
CBL O19 O OC -0.500 0.000 0.000 0.000
CBL C10 C C 0.000 -1.234 0.175 -0.105
CBL O18 O OC -0.500 -1.739 1.275 0.210
CBL C9 C CH2 0.000 -2.113 -0.940 -0.608
CBL H91 H H 0.000 -2.022 -1.802 0.056
CBL H92 H H 0.000 -1.800 -1.223 -1.615
CBL C8 C CH2 0.000 -3.569 -0.469 -0.638
CBL H81 H H 0.000 -3.658 0.394 -1.301
CBL H82 H H 0.000 -3.880 -0.187 0.370
CBL C7 C CH2 0.000 -4.461 -1.601 -1.151
CBL H71 H H 0.000 -4.370 -2.464 -0.488
CBL H72 H H 0.000 -4.147 -1.883 -2.158
CBL C4 C CR6 0.000 -5.894 -1.138 -1.181
CBL C3 C CR16 0.000 -6.400 -0.535 -2.317
CBL H3 H H 0.000 -5.767 -0.397 -3.185
CBL C2 C CR16 0.000 -7.713 -0.109 -2.348
CBL H2 H H 0.000 -8.109 0.363 -3.239
CBL C5 C CR16 0.000 -6.701 -1.320 -0.074
CBL H5 H H 0.000 -6.304 -1.800 0.812
CBL C6 C CR16 0.000 -8.013 -0.891 -0.096
CBL H6 H H 0.000 -8.642 -1.027 0.775
CBL C1 C CR6 0.000 -8.525 -0.285 -1.235
CBL N11 N N 0.000 -9.853 0.146 -1.264
CBL C12 C CH2 0.000 -10.358 0.889 -2.419
CBL H121 H H 0.000 -9.543 1.461 -2.866
CBL H122 H H 0.000 -11.145 1.572 -2.095
CBL C13 C CH2 0.000 -10.922 -0.089 -3.450
CBL H132 H H 0.000 -11.736 -0.661 -3.000
CBL H131 H H 0.000 -10.133 -0.773 -3.772
CBL CL14 CL CL 0.000 -11.544 0.826 -4.873
CBL C15 C CH2 0.000 -10.742 -0.147 -0.136
CBL H151 H H 0.000 -10.469 -1.110 0.300
CBL H152 H H 0.000 -11.774 -0.188 -0.489
CBL C16 C CH2 0.000 -10.605 0.950 0.919
CBL H162 H H 0.000 -10.958 1.897 0.507
CBL H161 H H 0.000 -9.556 1.048 1.207
CBL CL17 CL CL 0.000 -11.589 0.518 2.367
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
CBL O19 n/a C10 START
CBL C10 O19 C9 .
CBL O18 C10 . .
CBL C9 C10 C8 .
CBL H91 C9 . .
CBL H92 C9 . .
CBL C8 C9 C7 .
CBL H81 C8 . .
CBL H82 C8 . .
CBL C7 C8 C4 .
CBL H71 C7 . .
CBL H72 C7 . .
CBL C4 C7 C5 .
CBL C3 C4 C2 .
CBL H3 C3 . .
CBL C2 C3 H2 .
CBL H2 C2 . .
CBL C5 C4 C6 .
CBL H5 C5 . .
CBL C6 C5 C1 .
CBL H6 C6 . .
CBL C1 C6 N11 .
CBL N11 C1 C15 .
CBL C12 N11 C13 .
CBL H121 C12 . .
CBL H122 C12 . .
CBL C13 C12 CL14 .
CBL H132 C13 . .
CBL H131 C13 . .
CBL CL14 C13 . .
CBL C15 N11 C16 .
CBL H151 C15 . .
CBL H152 C15 . .
CBL C16 C15 CL17 .
CBL H162 C16 . .
CBL H161 C16 . .
CBL CL17 C16 . END
CBL C1 C2 . 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
CBL C1 C2 double 1.390 0.020
CBL C1 C6 single 1.390 0.020
CBL N11 C1 single 1.400 0.020
CBL C2 C3 single 1.390 0.020
CBL H2 C2 single 1.083 0.020
CBL C3 C4 double 1.390 0.020
CBL H3 C3 single 1.083 0.020
CBL C5 C4 single 1.390 0.020
CBL C4 C7 single 1.511 0.020
CBL C6 C5 double 1.390 0.020
CBL H5 C5 single 1.083 0.020
CBL H6 C6 single 1.083 0.020
CBL C7 C8 single 1.524 0.020
CBL H71 C7 single 1.092 0.020
CBL H72 C7 single 1.092 0.020
CBL C8 C9 single 1.524 0.020
CBL H81 C8 single 1.092 0.020
CBL H82 C8 single 1.092 0.020
CBL C9 C10 single 1.510 0.020
CBL H91 C9 single 1.092 0.020
CBL H92 C9 single 1.092 0.020
CBL O18 C10 deloc 1.250 0.020
CBL C10 O19 deloc 1.250 0.020
CBL C12 N11 single 1.455 0.020
CBL C15 N11 single 1.455 0.020
CBL C13 C12 single 1.524 0.020
CBL H121 C12 single 1.092 0.020
CBL H122 C12 single 1.092 0.020
CBL CL14 C13 single 1.790 0.020
CBL H131 C13 single 1.092 0.020
CBL H132 C13 single 1.092 0.020
CBL C16 C15 single 1.524 0.020
CBL H151 C15 single 1.092 0.020
CBL H152 C15 single 1.092 0.020
CBL CL17 C16 single 1.790 0.020
CBL H161 C16 single 1.092 0.020
CBL H162 C16 single 1.092 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
CBL O19 C10 O18 123.000 3.000
CBL O19 C10 C9 118.500 3.000
CBL O18 C10 C9 118.500 3.000
CBL C10 C9 H91 109.470 3.000
CBL C10 C9 H92 109.470 3.000
CBL C10 C9 C8 109.470 3.000
CBL H91 C9 H92 107.900 3.000
CBL H91 C9 C8 109.470 3.000
CBL H92 C9 C8 109.470 3.000
CBL C9 C8 H81 109.470 3.000
CBL C9 C8 H82 109.470 3.000
CBL C9 C8 C7 111.000 3.000
CBL H81 C8 H82 107.900 3.000
CBL H81 C8 C7 109.470 3.000
CBL H82 C8 C7 109.470 3.000
CBL C8 C7 H71 109.470 3.000
CBL C8 C7 H72 109.470 3.000
CBL C8 C7 C4 109.470 3.000
CBL H71 C7 H72 107.900 3.000
CBL H71 C7 C4 109.470 3.000
CBL H72 C7 C4 109.470 3.000
CBL C7 C4 C3 120.000 3.000
CBL C7 C4 C5 120.000 3.000
CBL C3 C4 C5 120.000 3.000
CBL C4 C3 H3 120.000 3.000
CBL C4 C3 C2 120.000 3.000
CBL H3 C3 C2 120.000 3.000
CBL C3 C2 H2 120.000 3.000
CBL C3 C2 C1 120.000 3.000
CBL H2 C2 C1 120.000 3.000
CBL C4 C5 H5 120.000 3.000
CBL C4 C5 C6 120.000 3.000
CBL H5 C5 C6 120.000 3.000
CBL C5 C6 H6 120.000 3.000
CBL C5 C6 C1 120.000 3.000
CBL H6 C6 C1 120.000 3.000
CBL C6 C1 N11 120.000 3.000
CBL C6 C1 C2 120.000 3.000
CBL N11 C1 C2 120.000 3.000
CBL C1 N11 C12 120.000 3.000
CBL C1 N11 C15 120.000 3.000
CBL C12 N11 C15 120.000 3.000
CBL N11 C12 H121 109.470 3.000
CBL N11 C12 H122 109.470 3.000
CBL N11 C12 C13 105.000 3.000
CBL H121 C12 H122 107.900 3.000
CBL H121 C12 C13 109.470 3.000
CBL H122 C12 C13 109.470 3.000
CBL C12 C13 H132 109.470 3.000
CBL C12 C13 H131 109.470 3.000
CBL C12 C13 CL14 109.500 3.000
CBL H132 C13 H131 107.900 3.000
CBL H132 C13 CL14 109.500 3.000
CBL H131 C13 CL14 109.500 3.000
CBL N11 C15 H151 109.470 3.000
CBL N11 C15 H152 109.470 3.000
CBL N11 C15 C16 105.000 3.000
CBL H151 C15 H152 107.900 3.000
CBL H151 C15 C16 109.470 3.000
CBL H152 C15 C16 109.470 3.000
CBL C15 C16 H162 109.470 3.000
CBL C15 C16 H161 109.470 3.000
CBL C15 C16 CL17 109.500 3.000
CBL H162 C16 H161 107.900 3.000
CBL H162 C16 CL17 109.500 3.000
CBL H161 C16 CL17 109.500 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
CBL var_1 O19 C10 C9 C8 179.924 20.000 3
CBL var_2 C10 C9 C8 C7 179.925 20.000 3
CBL var_3 C9 C8 C7 C4 -179.991 20.000 3
CBL var_4 C8 C7 C4 C5 -90.234 20.000 2
CBL CONST_1 C7 C4 C3 C2 180.000 0.000 0
CBL CONST_2 C4 C3 C2 C1 0.000 0.000 0
CBL CONST_3 C7 C4 C5 C6 180.000 0.000 0
CBL CONST_4 C4 C5 C6 C1 0.000 0.000 0
CBL CONST_5 C5 C6 C1 N11 180.000 0.000 0
CBL CONST_6 C6 C1 C2 C3 0.000 0.000 0
CBL var_5 C6 C1 N11 C15 -5.357 20.000 1
CBL var_6 C1 N11 C12 C13 90.019 20.000 1
CBL var_7 N11 C12 C13 CL14 -179.997 20.000 3
CBL var_8 C1 N11 C15 C16 86.834 20.000 1
CBL var_9 N11 C15 C16 CL17 -175.173 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
CBL plan-1 C1 0.020
CBL plan-1 C2 0.020
CBL plan-1 C6 0.020
CBL plan-1 N11 0.020
CBL plan-1 C3 0.020
CBL plan-1 C4 0.020
CBL plan-1 C5 0.020
CBL plan-1 H2 0.020
CBL plan-1 H3 0.020
CBL plan-1 C7 0.020
CBL plan-1 H5 0.020
CBL plan-1 H6 0.020
CBL plan-2 C10 0.020
CBL plan-2 C9 0.020
CBL plan-2 O18 0.020
CBL plan-2 O19 0.020
CBL plan-3 N11 0.020
CBL plan-3 C1 0.020
CBL plan-3 C12 0.020
CBL plan-3 C15 0.020
# ------------------------------------------------------
|
