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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
CTC CTC '7-CHLOROTETRACYCLINE ' non-polymer 56 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CTC
#
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
CTC O11 O O 0.000 0.000 0.000 0.000
CTC C11 C C 0.000 0.954 -0.312 0.761
CTC C6B C CR6 0.000 2.145 0.477 0.679
CTC C10 C CR6 0.000 2.258 1.520 -0.290
CTC O10 O OH1 0.000 1.548 1.472 -1.544
CTC HO1 H H 0.000 0.961 0.696 -1.574
CTC C9 C CR16 0.000 3.136 2.586 -0.113
CTC H9 H H 0.000 3.186 3.374 -0.855
CTC C8 C CR16 0.000 3.930 2.641 0.989
CTC H8 H H 0.000 4.594 3.484 1.136
CTC C7 C CR6 0.000 3.892 1.620 1.925
CTC CL7 CL CL 0.000 4.803 1.912 3.412
CTC C6A C CR6 0.000 3.021 0.503 1.771
CTC C6 C CT 0.000 2.887 -0.617 2.914
CTC "C6'" C CH3 0.000 4.235 -1.349 3.140
CTC "H6'3" H H 0.000 4.139 -2.040 3.939
CTC "H6'2" H H 0.000 4.512 -1.872 2.259
CTC "H6'1" H H 0.000 4.992 -0.644 3.378
CTC O6 O OH1 0.000 2.348 -0.005 4.082
CTC HO6 H H 0.000 2.906 0.742 4.340
CTC C5B C C 0.000 0.794 -1.406 1.688
CTC C5A C CH1 0.000 1.946 -1.773 2.590
CTC H5A H H 0.000 2.565 -2.407 1.940
CTC C5 C CH2 0.000 1.545 -2.761 3.748
CTC H52 H H 0.000 1.151 -2.109 4.531
CTC H51 H H 0.000 2.496 -3.187 4.076
CTC C12 C C 0.000 -0.290 -2.324 1.605
CTC O12 O OH1 0.000 -1.081 -2.398 0.401
CTC HO2 H H 0.000 -1.787 -3.067 0.487
CTC C4B C CT 0.000 -0.747 -3.243 2.822
CTC C1 C C 0.000 -1.763 -2.692 3.863
CTC O1 O O 0.000 -2.751 -2.042 3.419
CTC O4B O OH1 0.000 -1.511 -4.287 2.190
CTC HO4 H H 0.000 -0.974 -4.714 1.508
CTC C4A C CH1 0.000 0.516 -3.924 3.460
CTC H4A H H 0.000 0.961 -4.567 2.689
CTC C4 C CH1 0.000 0.124 -4.859 4.678
CTC H4 H H 0.000 0.791 -4.550 5.494
CTC N4 N NT 0.000 0.211 -6.434 4.663
CTC C4D C CH3 0.000 1.601 -7.067 4.670
CTC H4A3 H H 0.000 2.150 -6.756 3.814
CTC H4A2 H H 0.000 2.133 -6.773 5.543
CTC H4A1 H H 0.000 1.521 -8.127 4.658
CTC "C4'" C CH3 0.000 -0.586 -7.051 3.426
CTC "H4'3" H H 0.000 -1.621 -6.784 3.466
CTC "H4'2" H H 0.000 -0.189 -6.696 2.499
CTC "H4'1" H H 0.000 -0.522 -8.119 3.424
CTC C3 C C 0.000 -1.300 -4.606 5.216
CTC O3 O OH1 0.000 -2.006 -5.707 5.832
CTC HO3 H H 0.000 -1.444 -6.504 5.872
CTC C2 C C 0.000 -1.937 -3.384 5.069
CTC "C2'" C C 0.000 -3.011 -3.073 5.909
CTC "O2'" O O 0.000 -3.661 -3.977 6.537
CTC "N2'" N NH2 0.000 -3.550 -1.810 5.909
CTC HN22 H H 0.000 -4.332 -1.577 6.519
CTC HN21 H H 0.000 -3.177 -1.084 5.301
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
CTC O11 n/a C11 START
CTC C11 O11 C5B .
CTC C6B C11 C6A .
CTC C10 C6B C9 .
CTC O10 C10 HO1 .
CTC HO1 O10 . .
CTC C9 C10 C8 .
CTC H9 C9 . .
CTC C8 C9 C7 .
CTC H8 C8 . .
CTC C7 C8 CL7 .
CTC CL7 C7 . .
CTC C6A C6B C6 .
CTC C6 C6A O6 .
CTC "C6'" C6 "H6'1" .
CTC "H6'3" "C6'" . .
CTC "H6'2" "C6'" . .
CTC "H6'1" "C6'" . .
CTC O6 C6 HO6 .
CTC HO6 O6 . .
CTC C5B C11 C12 .
CTC C5A C5B C5 .
CTC H5A C5A . .
CTC C5 C5A H51 .
CTC H52 C5 . .
CTC H51 C5 . .
CTC C12 C5B C4B .
CTC O12 C12 HO2 .
CTC HO2 O12 . .
CTC C4B C12 C4A .
CTC C1 C4B O1 .
CTC O1 C1 . .
CTC O4B C4B HO4 .
CTC HO4 O4B . .
CTC C4A C4B C4 .
CTC H4A C4A . .
CTC C4 C4A C3 .
CTC H4 C4 . .
CTC N4 C4 "C4'" .
CTC C4D N4 H4A1 .
CTC H4A3 C4D . .
CTC H4A2 C4D . .
CTC H4A1 C4D . .
CTC "C4'" N4 "H4'1" .
CTC "H4'3" "C4'" . .
CTC "H4'2" "C4'" . .
CTC "H4'1" "C4'" . .
CTC C3 C4 C2 .
CTC O3 C3 HO3 .
CTC HO3 O3 . .
CTC C2 C3 "C2'" .
CTC "C2'" C2 "N2'" .
CTC "O2'" "C2'" . .
CTC "N2'" "C2'" HN21 .
CTC HN22 "N2'" . .
CTC HN21 "N2'" . END
CTC C1 C2 . ADD
CTC C4A C5 . ADD
CTC C5A C6 . ADD
CTC C6A C7 . 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
CTC O1 C1 double 1.220 0.020
CTC C1 C2 single 1.460 0.020
CTC C1 C4B single 1.507 0.020
CTC "C2'" C2 single 1.460 0.020
CTC C2 C3 double 1.330 0.020
CTC "O2'" "C2'" double 1.220 0.020
CTC "N2'" "C2'" single 1.332 0.020
CTC HN21 "N2'" single 1.010 0.020
CTC HN22 "N2'" single 1.010 0.020
CTC O3 C3 single 1.330 0.020
CTC C3 C4 single 1.500 0.020
CTC HO3 O3 single 0.967 0.020
CTC N4 C4 single 1.469 0.020
CTC C4 C4A single 1.524 0.020
CTC H4 C4 single 1.099 0.020
CTC "C4'" N4 single 1.469 0.020
CTC C4D N4 single 1.469 0.020
CTC "H4'1" "C4'" single 1.059 0.020
CTC "H4'2" "C4'" single 1.059 0.020
CTC "H4'3" "C4'" single 1.059 0.020
CTC H4A1 C4D single 1.059 0.020
CTC H4A2 C4D single 1.059 0.020
CTC H4A3 C4D single 1.059 0.020
CTC C4A C5 single 1.524 0.020
CTC C4A C4B single 1.524 0.020
CTC H4A C4A single 1.099 0.020
CTC C5 C5A single 1.524 0.020
CTC H51 C5 single 1.092 0.020
CTC H52 C5 single 1.092 0.020
CTC C5A C6 single 1.524 0.020
CTC C5A C5B single 1.500 0.020
CTC H5A C5A single 1.099 0.020
CTC O6 C6 single 1.432 0.020
CTC "C6'" C6 single 1.524 0.020
CTC C6 C6A single 1.500 0.020
CTC HO6 O6 single 0.967 0.020
CTC "H6'1" "C6'" single 1.059 0.020
CTC "H6'2" "C6'" single 1.059 0.020
CTC "H6'3" "C6'" single 1.059 0.020
CTC C6A C7 double 1.487 0.020
CTC C6A C6B single 1.487 0.020
CTC CL7 C7 single 1.795 0.020
CTC C7 C8 single 1.390 0.020
CTC C8 C9 double 1.390 0.020
CTC H8 C8 single 1.083 0.020
CTC C9 C10 single 1.390 0.020
CTC H9 C9 single 1.083 0.020
CTC O10 C10 single 1.362 0.020
CTC C10 C6B double 1.487 0.020
CTC HO1 O10 single 0.967 0.020
CTC C6B C11 single 1.500 0.020
CTC C11 O11 double 1.220 0.020
CTC C5B C11 single 1.460 0.020
CTC C12 C5B double 1.330 0.020
CTC O12 C12 single 1.330 0.020
CTC C4B C12 single 1.507 0.020
CTC HO2 O12 single 0.967 0.020
CTC O4B C4B single 1.432 0.020
CTC HO4 O4B single 0.967 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
CTC O11 C11 C6B 120.500 3.000
CTC O11 C11 C5B 120.500 3.000
CTC C6B C11 C5B 120.000 3.000
CTC C11 C6B C10 120.000 3.000
CTC C11 C6B C6A 120.000 3.000
CTC C10 C6B C6A 120.000 3.000
CTC C6B C10 O10 120.000 3.000
CTC C6B C10 C9 120.000 3.000
CTC O10 C10 C9 120.000 3.000
CTC C10 O10 HO1 109.470 3.000
CTC C10 C9 H9 120.000 3.000
CTC C10 C9 C8 120.000 3.000
CTC H9 C9 C8 120.000 3.000
CTC C9 C8 H8 120.000 3.000
CTC C9 C8 C7 120.000 3.000
CTC H8 C8 C7 120.000 3.000
CTC C8 C7 CL7 120.000 3.000
CTC C8 C7 C6A 120.000 3.000
CTC CL7 C7 C6A 120.000 3.000
CTC C6B C6A C6 120.000 3.000
CTC C6B C6A C7 120.000 3.000
CTC C6 C6A C7 120.000 3.000
CTC C6A C6 "C6'" 109.500 3.000
CTC C6A C6 O6 109.500 3.000
CTC C6A C6 C5A 109.500 3.000
CTC "C6'" C6 O6 109.470 3.000
CTC "C6'" C6 C5A 111.000 3.000
CTC O6 C6 C5A 109.470 3.000
CTC C6 "C6'" "H6'3" 109.470 3.000
CTC C6 "C6'" "H6'2" 109.470 3.000
CTC C6 "C6'" "H6'1" 109.470 3.000
CTC "H6'3" "C6'" "H6'2" 109.470 3.000
CTC "H6'3" "C6'" "H6'1" 109.470 3.000
CTC "H6'2" "C6'" "H6'1" 109.470 3.000
CTC C6 O6 HO6 109.470 3.000
CTC C11 C5B C5A 120.000 3.000
CTC C11 C5B C12 120.000 3.000
CTC C5A C5B C12 120.000 3.000
CTC C5B C5A H5A 108.810 3.000
CTC C5B C5A C5 109.470 3.000
CTC C5B C5A C6 109.470 3.000
CTC H5A C5A C5 108.340 3.000
CTC H5A C5A C6 108.340 3.000
CTC C5 C5A C6 111.000 3.000
CTC C5A C5 H52 109.470 3.000
CTC C5A C5 H51 109.470 3.000
CTC C5A C5 C4A 111.000 3.000
CTC H52 C5 H51 107.900 3.000
CTC H52 C5 C4A 109.470 3.000
CTC H51 C5 C4A 109.470 3.000
CTC C5B C12 O12 120.000 3.000
CTC C5B C12 C4B 120.000 3.000
CTC O12 C12 C4B 120.000 3.000
CTC C12 O12 HO2 109.470 3.000
CTC C12 C4B C1 109.500 3.000
CTC C12 C4B O4B 109.470 3.000
CTC C12 C4B C4A 109.470 3.000
CTC C1 C4B O4B 109.470 3.000
CTC C1 C4B C4A 109.470 3.000
CTC O4B C4B C4A 109.470 3.000
CTC C4B C1 O1 120.500 3.000
CTC C4B C1 C2 120.000 3.000
CTC O1 C1 C2 120.500 3.000
CTC C4B O4B HO4 109.470 3.000
CTC C4B C4A H4A 108.340 3.000
CTC C4B C4A C4 111.000 3.000
CTC C4B C4A C5 111.000 3.000
CTC H4A C4A C4 108.340 3.000
CTC H4A C4A C5 108.340 3.000
CTC C4 C4A C5 111.000 3.000
CTC C4A C4 H4 108.340 3.000
CTC C4A C4 N4 109.500 3.000
CTC C4A C4 C3 109.470 3.000
CTC H4 C4 N4 109.500 3.000
CTC H4 C4 C3 108.810 3.000
CTC N4 C4 C3 109.500 3.000
CTC C4 N4 C4D 109.470 3.000
CTC C4 N4 "C4'" 109.470 3.000
CTC C4D N4 "C4'" 109.470 3.000
CTC N4 C4D H4A3 109.470 3.000
CTC N4 C4D H4A2 109.470 3.000
CTC N4 C4D H4A1 109.470 3.000
CTC H4A3 C4D H4A2 109.470 3.000
CTC H4A3 C4D H4A1 109.470 3.000
CTC H4A2 C4D H4A1 109.470 3.000
CTC N4 "C4'" "H4'3" 109.470 3.000
CTC N4 "C4'" "H4'2" 109.470 3.000
CTC N4 "C4'" "H4'1" 109.470 3.000
CTC "H4'3" "C4'" "H4'2" 109.470 3.000
CTC "H4'3" "C4'" "H4'1" 109.470 3.000
CTC "H4'2" "C4'" "H4'1" 109.470 3.000
CTC C4 C3 O3 120.000 3.000
CTC C4 C3 C2 120.000 3.000
CTC O3 C3 C2 120.000 3.000
CTC C3 O3 HO3 109.470 3.000
CTC C3 C2 "C2'" 120.000 3.000
CTC C3 C2 C1 120.000 3.000
CTC "C2'" C2 C1 120.000 3.000
CTC C2 "C2'" "O2'" 120.500 3.000
CTC C2 "C2'" "N2'" 120.000 3.000
CTC "O2'" "C2'" "N2'" 123.000 3.000
CTC "C2'" "N2'" HN22 120.000 3.000
CTC "C2'" "N2'" HN21 120.000 3.000
CTC HN22 "N2'" HN21 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
CTC var_1 O11 C11 C6B C6A 150.000 20.000 1
CTC CONST_1 C11 C6B C10 C9 150.000 0.000 0
CTC var_2 C6B C10 O10 HO1 4.578 20.000 1
CTC CONST_2 C6B C10 C9 C8 0.000 0.000 0
CTC CONST_3 C10 C9 C8 C7 0.000 0.000 0
CTC CONST_4 C9 C8 C7 CL7 180.000 0.000 0
CTC CONST_5 C11 C6B C6A C6 30.000 0.000 0
CTC CONST_6 C6B C6A C7 C8 0.000 0.000 0
CTC var_3 C6B C6A C6 O6 -120.000 20.000 1
CTC var_4 C6A C6 "C6'" "H6'1" 56.418 20.000 1
CTC var_5 C6A C6 O6 HO6 -55.895 20.000 1
CTC var_6 O11 C11 C5B C12 0.000 20.000 1
CTC var_7 C11 C5B C5A C5 180.000 20.000 3
CTC var_8 C5B C5A C6 C6A -30.000 20.000 1
CTC var_9 C5B C5A C5 C4A 30.000 20.000 3
CTC var_10 C11 C5B C12 C4B -150.000 20.000 1
CTC var_11 C5B C12 O12 HO2 -179.979 20.000 1
CTC var_12 C5B C12 C4B C4A -60.000 20.000 1
CTC var_13 C12 C4B C1 O1 30.000 20.000 1
CTC var_14 C4B C1 C2 C3 0.000 20.000 1
CTC var_15 C12 C4B O4B HO4 55.223 20.000 1
CTC var_16 C12 C4B C4A C4 180.000 20.000 1
CTC var_17 C4B C4A C5 C5A -60.000 20.000 3
CTC var_18 C4B C4A C4 C3 -30.000 20.000 3
CTC var_19 C4A C4 N4 "C4'" -53.843 20.000 1
CTC var_20 C4 N4 C4D H4A1 -179.996 20.000 1
CTC var_21 C4 N4 "C4'" "H4'1" -179.979 20.000 1
CTC var_22 C4A C4 C3 C2 -30.000 20.000 3
CTC var_23 C4 C3 O3 HO3 3.035 20.000 1
CTC var_24 C4 C3 C2 "C2'" -150.000 20.000 1
CTC var_25 C3 C2 "C2'" "N2'" 171.461 20.000 1
CTC CONST_7 C2 "C2'" "N2'" HN21 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
CTC chir_01 C4 C3 N4 C4A negativ
CTC chir_02 N4 C4 "C4'" C4D negativ
CTC chir_03 C4A C4 C5 C4B positiv
CTC chir_04 C5A C5 C6 C5B positiv
CTC chir_05 C6 C5A O6 "C6'" negativ
CTC chir_06 C4B C1 C4A C12 positiv
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
CTC plan-1 C1 0.020
CTC plan-1 O1 0.020
CTC plan-1 C2 0.020
CTC plan-1 C4B 0.020
CTC plan-2 C2 0.020
CTC plan-2 C1 0.020
CTC plan-2 "C2'" 0.020
CTC plan-2 C3 0.020
CTC plan-3 "C2'" 0.020
CTC plan-3 C2 0.020
CTC plan-3 "O2'" 0.020
CTC plan-3 "N2'" 0.020
CTC plan-3 HN22 0.020
CTC plan-3 HN21 0.020
CTC plan-4 "N2'" 0.020
CTC plan-4 "C2'" 0.020
CTC plan-4 HN21 0.020
CTC plan-4 HN22 0.020
CTC plan-5 C3 0.020
CTC plan-5 C2 0.020
CTC plan-5 O3 0.020
CTC plan-5 C4 0.020
CTC plan-6 C6A 0.020
CTC plan-6 C6 0.020
CTC plan-6 C7 0.020
CTC plan-6 C6B 0.020
CTC plan-6 C8 0.020
CTC plan-6 C9 0.020
CTC plan-6 C10 0.020
CTC plan-6 CL7 0.020
CTC plan-6 H8 0.020
CTC plan-6 H9 0.020
CTC plan-6 O10 0.020
CTC plan-6 C11 0.020
CTC plan-7 C11 0.020
CTC plan-7 C6B 0.020
CTC plan-7 O11 0.020
CTC plan-7 C5B 0.020
CTC plan-8 C5B 0.020
CTC plan-8 C5A 0.020
CTC plan-8 C11 0.020
CTC plan-8 C12 0.020
CTC plan-9 C12 0.020
CTC plan-9 C5B 0.020
CTC plan-9 O12 0.020
CTC plan-9 C4B 0.020
# ------------------------------------------------------
|
