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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
ANT ANT 'ANTHRAMYCIN ' non-polymer 40 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ANT
#
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
ANT O14 O O 0.000 0.000 0.000 0.000
ANT C14 C C 0.000 -0.747 0.620 -0.733
ANT N15 N NH2 0.000 -0.255 1.245 -1.822
ANT HN52 H H 0.000 -0.873 1.763 -2.437
ANT HN51 H H 0.000 0.734 1.201 -2.034
ANT C13 C C1 0.000 -2.128 0.686 -0.444
ANT H13 H H 0.000 -2.789 1.235 -1.094
ANT C12 C C1 0.000 -2.622 0.057 0.653
ANT H12 H H 0.000 -1.962 -0.492 1.302
ANT C2 C C 0.000 -4.001 0.123 0.941
ANT C3 C C1 0.000 -4.612 -0.456 1.994
ANT H3 H H 0.000 -4.101 -1.077 2.710
ANT N4 N N 0.000 -5.922 -0.177 2.057
ANT C4A C CH1 0.000 -6.386 0.460 0.783
ANT H4A H H 0.000 -7.093 1.291 0.916
ANT C1 C CH2 0.000 -5.041 0.854 0.124
ANT H12A H H 0.000 -4.858 1.930 0.177
ANT H11A H H 0.000 -4.983 0.528 -0.917
ANT C11 C CH1 0.000 -6.920 -0.730 -0.149
ANT H11 H H 0.000 -6.085 -1.336 -0.529
ANT O11 O OH1 0.000 -7.715 -0.223 -1.222
ANT HO1 H H 0.000 -8.025 -0.958 -1.768
ANT N10 N NH1 0.000 -7.751 -1.510 0.810
ANT HN H H 0.000 -7.689 -2.508 0.952
ANT C9A C CR6 0.000 -8.607 -0.680 1.464
ANT C5A C CR6 0.000 -8.248 -0.012 2.606
ANT C5 C C 0.000 -6.845 -0.296 3.064
ANT O5 O O 0.000 -6.559 -0.599 4.206
ANT C9 C CR6 0.000 -9.906 -0.481 0.964
ANT O9 O OH1 0.000 -10.313 -1.116 -0.168
ANT HO9 H H 0.000 -10.710 -1.966 0.066
ANT C8 C CR6 0.000 -10.760 0.381 1.628
ANT C8M C CH3 0.000 -12.149 0.599 1.090
ANT HM83 H H 0.000 -12.475 -0.275 0.588
ANT HM82 H H 0.000 -12.809 0.813 1.890
ANT HM81 H H 0.000 -12.141 1.413 0.412
ANT C7 C CR16 0.000 -10.368 1.044 2.780
ANT H7 H H 0.000 -11.057 1.711 3.283
ANT C6 C CR16 0.000 -9.093 0.850 3.286
ANT H6 H H 0.000 -8.767 1.357 4.186
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
ANT O14 n/a C14 START
ANT C14 O14 C13 .
ANT N15 C14 HN51 .
ANT HN52 N15 . .
ANT HN51 N15 . .
ANT C13 C14 C12 .
ANT H13 C13 . .
ANT C12 C13 C2 .
ANT H12 C12 . .
ANT C2 C12 C3 .
ANT C3 C2 N4 .
ANT H3 C3 . .
ANT N4 C3 C4A .
ANT C4A N4 C11 .
ANT H4A C4A . .
ANT C1 C4A H11A .
ANT H12A C1 . .
ANT H11A C1 . .
ANT C11 C4A N10 .
ANT H11 C11 . .
ANT O11 C11 HO1 .
ANT HO1 O11 . .
ANT N10 C11 C9A .
ANT HN N10 . .
ANT C9A N10 C9 .
ANT C5A C9A C5 .
ANT C5 C5A O5 .
ANT O5 C5 . .
ANT C9 C9A C8 .
ANT O9 C9 HO9 .
ANT HO9 O9 . .
ANT C8 C9 C7 .
ANT C8M C8 HM81 .
ANT HM83 C8M . .
ANT HM82 C8M . .
ANT HM81 C8M . .
ANT C7 C8 C6 .
ANT H7 C7 . .
ANT C6 C7 H6 .
ANT H6 C6 . END
ANT C1 C2 . ADD
ANT N4 C5 . ADD
ANT C5A C6 . 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
ANT C1 C2 single 1.510 0.020
ANT C1 C4A single 1.524 0.020
ANT H11A C1 single 1.092 0.020
ANT H12A C1 single 1.092 0.020
ANT C3 C2 double 1.340 0.020
ANT C2 C12 single 1.475 0.020
ANT N4 C3 single 1.260 0.020
ANT H3 C3 single 1.077 0.020
ANT N4 C5 single 1.330 0.020
ANT C4A N4 single 1.455 0.020
ANT O5 C5 double 1.220 0.020
ANT C5 C5A single 1.500 0.020
ANT C5A C6 double 1.390 0.020
ANT C5A C9A single 1.487 0.020
ANT C6 C7 single 1.390 0.020
ANT H6 C6 single 1.083 0.020
ANT C7 C8 double 1.390 0.020
ANT H7 C7 single 1.083 0.020
ANT C8M C8 single 1.506 0.020
ANT C8 C9 single 1.487 0.020
ANT HM81 C8M single 1.059 0.020
ANT HM82 C8M single 1.059 0.020
ANT HM83 C8M single 1.059 0.020
ANT C9 C9A double 1.487 0.020
ANT O9 C9 single 1.362 0.020
ANT C9A N10 single 1.350 0.020
ANT HO9 O9 single 0.967 0.020
ANT N10 C11 single 1.450 0.020
ANT HN N10 single 1.010 0.020
ANT O11 C11 single 1.432 0.020
ANT C11 C4A single 1.524 0.020
ANT H11 C11 single 1.099 0.020
ANT HO1 O11 single 0.967 0.020
ANT H4A C4A single 1.099 0.020
ANT C12 C13 double 1.330 0.020
ANT H12 C12 single 1.077 0.020
ANT C13 C14 single 1.475 0.020
ANT H13 C13 single 1.077 0.020
ANT C14 O14 double 1.220 0.020
ANT N15 C14 single 1.332 0.020
ANT HN51 N15 single 1.010 0.020
ANT HN52 N15 single 1.010 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
ANT O14 C14 N15 123.000 3.000
ANT O14 C14 C13 120.500 3.000
ANT N15 C14 C13 120.000 3.000
ANT C14 N15 HN52 120.000 3.000
ANT C14 N15 HN51 120.000 3.000
ANT HN52 N15 HN51 120.000 3.000
ANT C14 C13 H13 120.000 3.000
ANT C14 C13 C12 120.000 3.000
ANT H13 C13 C12 120.000 3.000
ANT C13 C12 H12 120.000 3.000
ANT C13 C12 C2 120.000 3.000
ANT H12 C12 C2 120.000 3.000
ANT C12 C2 C3 120.000 3.000
ANT C12 C2 C1 120.000 3.000
ANT C3 C2 C1 120.000 3.000
ANT C2 C3 H3 120.000 3.000
ANT C2 C3 N4 120.000 3.000
ANT H3 C3 N4 120.000 3.000
ANT C3 N4 C4A 120.000 3.000
ANT C3 N4 C5 120.000 3.000
ANT C4A N4 C5 121.000 3.000
ANT N4 C4A H4A 109.470 3.000
ANT N4 C4A C1 105.000 3.000
ANT N4 C4A C11 105.000 3.000
ANT H4A C4A C1 108.340 3.000
ANT H4A C4A C11 108.340 3.000
ANT C1 C4A C11 111.000 3.000
ANT C4A C1 H12A 109.470 3.000
ANT C4A C1 H11A 109.470 3.000
ANT C4A C1 C2 109.470 3.000
ANT H12A C1 H11A 107.900 3.000
ANT H12A C1 C2 109.470 3.000
ANT H11A C1 C2 109.470 3.000
ANT C4A C11 H11 108.340 3.000
ANT C4A C11 O11 109.470 3.000
ANT C4A C11 N10 110.000 3.000
ANT H11 C11 O11 109.470 3.000
ANT H11 C11 N10 108.550 3.000
ANT O11 C11 N10 109.470 3.000
ANT C11 O11 HO1 109.470 3.000
ANT C11 N10 HN 118.500 3.000
ANT C11 N10 C9A 120.000 3.000
ANT HN N10 C9A 120.000 3.000
ANT N10 C9A C5A 120.000 3.000
ANT N10 C9A C9 120.000 3.000
ANT C5A C9A C9 120.000 3.000
ANT C9A C5A C5 120.000 3.000
ANT C9A C5A C6 120.000 3.000
ANT C5 C5A C6 120.000 3.000
ANT C5A C5 O5 120.500 3.000
ANT C5A C5 N4 120.000 3.000
ANT O5 C5 N4 123.000 3.000
ANT C9A C9 O9 120.000 3.000
ANT C9A C9 C8 120.000 3.000
ANT O9 C9 C8 120.000 3.000
ANT C9 O9 HO9 109.470 3.000
ANT C9 C8 C8M 120.000 3.000
ANT C9 C8 C7 120.000 3.000
ANT C8M C8 C7 120.000 3.000
ANT C8 C8M HM83 109.470 3.000
ANT C8 C8M HM82 109.470 3.000
ANT C8 C8M HM81 109.470 3.000
ANT HM83 C8M HM82 109.470 3.000
ANT HM83 C8M HM81 109.470 3.000
ANT HM82 C8M HM81 109.470 3.000
ANT C8 C7 H7 120.000 3.000
ANT C8 C7 C6 120.000 3.000
ANT H7 C7 C6 120.000 3.000
ANT C7 C6 H6 120.000 3.000
ANT C7 C6 C5A 120.000 3.000
ANT H6 C6 C5A 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
ANT CONST_1 O14 C14 N15 HN51 0.000 0.000 0
ANT var_1 O14 C14 C13 C12 -0.010 20.000 1
ANT CONST_2 C14 C13 C12 C2 179.989 0.000 0
ANT var_2 C13 C12 C2 C3 179.980 20.000 1
ANT var_3 C12 C2 C3 N4 180.000 20.000 1
ANT var_4 C2 C3 N4 C4A 0.000 20.000 1
ANT CONST_3 C3 N4 C5 C5A 180.000 0.000 0
ANT var_5 C3 N4 C4A C11 90.000 20.000 3
ANT var_6 N4 C4A C1 C2 0.000 20.000 3
ANT var_7 C4A C1 C2 C12 180.000 20.000 3
ANT var_8 N4 C4A C11 N10 45.944 20.000 3
ANT var_9 C4A C11 O11 HO1 -179.960 20.000 1
ANT var_10 C4A C11 N10 C9A 50.006 20.000 3
ANT var_11 C11 N10 C9A C9 93.050 20.000 1
ANT CONST_4 N10 C9A C5A C5 0.000 0.000 0
ANT CONST_5 C9A C5A C6 C7 0.000 0.000 0
ANT var_12 C9A C5A C5 O5 -130.798 20.000 1
ANT CONST_6 N10 C9A C9 C8 180.000 0.000 0
ANT var_13 C9A C9 O9 HO9 90.042 20.000 1
ANT CONST_7 C9A C9 C8 C7 0.000 0.000 0
ANT var_14 C9 C8 C8M HM81 -90.255 20.000 1
ANT CONST_8 C9 C8 C7 C6 0.000 0.000 0
ANT CONST_9 C8 C7 C6 C5A 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
ANT chir_01 C11 N10 O11 C4A negativ
ANT chir_02 C4A C1 N4 C11 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
ANT plan-1 C2 0.020
ANT plan-1 C1 0.020
ANT plan-1 C3 0.020
ANT plan-1 C12 0.020
ANT plan-1 H3 0.020
ANT plan-1 H12 0.020
ANT plan-2 C3 0.020
ANT plan-2 C2 0.020
ANT plan-2 N4 0.020
ANT plan-2 H3 0.020
ANT plan-3 N4 0.020
ANT plan-3 C3 0.020
ANT plan-3 C5 0.020
ANT plan-3 C4A 0.020
ANT plan-3 H3 0.020
ANT plan-4 C5 0.020
ANT plan-4 N4 0.020
ANT plan-4 O5 0.020
ANT plan-4 C5A 0.020
ANT plan-5 C5A 0.020
ANT plan-5 C5 0.020
ANT plan-5 C6 0.020
ANT plan-5 C9A 0.020
ANT plan-5 C7 0.020
ANT plan-5 C8 0.020
ANT plan-5 C9 0.020
ANT plan-5 H6 0.020
ANT plan-5 H7 0.020
ANT plan-5 C8M 0.020
ANT plan-5 O9 0.020
ANT plan-5 N10 0.020
ANT plan-5 HN 0.020
ANT plan-6 N10 0.020
ANT plan-6 C9A 0.020
ANT plan-6 C11 0.020
ANT plan-6 HN 0.020
ANT plan-7 C12 0.020
ANT plan-7 C2 0.020
ANT plan-7 C13 0.020
ANT plan-7 H12 0.020
ANT plan-7 C14 0.020
ANT plan-7 H13 0.020
ANT plan-8 C14 0.020
ANT plan-8 C13 0.020
ANT plan-8 O14 0.020
ANT plan-8 N15 0.020
ANT plan-8 H13 0.020
ANT plan-8 HN52 0.020
ANT plan-8 HN51 0.020
ANT plan-9 N15 0.020
ANT plan-9 C14 0.020
ANT plan-9 HN51 0.020
ANT plan-9 HN52 0.020
# ------------------------------------------------------
|
