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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
PY8 PY8 '"6-BROMO-13-THIA-2,4,8,12,19-PENTAAZ' non-polymer 36 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PY8
#
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
PY8 O15 O OS 0.000 0.000 0.000 0.000
PY8 S14 S ST 0.000 -0.546 0.834 1.053
PY8 O14 O OS 0.000 -0.262 0.554 2.448
PY8 N13 N NH1 0.000 -0.154 2.457 0.726
PY8 H13 H H 0.000 0.238 2.684 -0.177
PY8 C10 C CH2 0.000 -0.359 3.549 1.699
PY8 H101 H H 0.000 0.605 4.024 1.892
PY8 H102 H H 0.000 -0.743 3.117 2.625
PY8 C9 C CH2 0.000 -1.347 4.592 1.172
PY8 H9C1 H H 0.000 -1.408 5.383 1.922
PY8 H9C2 H H 0.000 -2.317 4.099 1.084
PY8 C8 C CH2 0.000 -0.955 5.198 -0.182
PY8 H8C1 H H 0.000 -0.775 4.375 -0.878
PY8 H8C2 H H 0.000 -0.031 5.763 -0.042
PY8 N7 N NH1 0.000 -1.986 6.075 -0.721
PY8 H7 H H 0.000 -1.844 7.075 -0.716
PY8 C6 C CR6 0.000 -3.165 5.551 -1.244
PY8 N5 N NRD6 0.000 -3.463 4.244 -1.066
PY8 C1 C CR6 0.000 -4.012 6.351 -1.987
PY8 BR1 BR BR 0.000 -3.687 8.178 -2.332
PY8 C15 C CR6 0.000 -2.301 0.768 0.840
PY8 C16 C CR16 0.000 -3.062 -0.049 1.671
PY8 H16 H H 0.000 -2.589 -0.634 2.450
PY8 C17 C CR16 0.000 -4.442 -0.103 1.486
PY8 H17 H H 0.000 -5.044 -0.751 2.110
PY8 C18 C CR16 0.000 -5.055 0.676 0.498
PY8 H18 H H 0.000 -6.130 0.630 0.373
PY8 C19 C CR6 0.000 -4.297 1.516 -0.333
PY8 C20 C CR16 0.000 -2.903 1.524 -0.168
PY8 H20 H H 0.000 -2.288 2.122 -0.829
PY8 N21 N NH1 0.000 -4.969 2.406 -1.200
PY8 H21 H H 0.000 -5.816 2.052 -1.622
PY8 C4 C CR6 0.000 -4.612 3.724 -1.553
PY8 N3 N NRD6 0.000 -5.474 4.451 -2.291
PY8 C2 C CR16 0.000 -5.146 5.747 -2.494
PY8 H2 H H 0.000 -5.816 6.350 -3.093
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
PY8 O15 n/a S14 START
PY8 S14 O15 C15 .
PY8 O14 S14 . .
PY8 N13 S14 C10 .
PY8 H13 N13 . .
PY8 C10 N13 C9 .
PY8 H101 C10 . .
PY8 H102 C10 . .
PY8 C9 C10 C8 .
PY8 H9C1 C9 . .
PY8 H9C2 C9 . .
PY8 C8 C9 N7 .
PY8 H8C1 C8 . .
PY8 H8C2 C8 . .
PY8 N7 C8 C6 .
PY8 H7 N7 . .
PY8 C6 N7 C1 .
PY8 N5 C6 . .
PY8 C1 C6 BR1 .
PY8 BR1 C1 . .
PY8 C15 S14 C16 .
PY8 C16 C15 C17 .
PY8 H16 C16 . .
PY8 C17 C16 C18 .
PY8 H17 C17 . .
PY8 C18 C17 C19 .
PY8 H18 C18 . .
PY8 C19 C18 N21 .
PY8 C20 C19 H20 .
PY8 H20 C20 . .
PY8 N21 C19 C4 .
PY8 H21 N21 . .
PY8 C4 N21 N3 .
PY8 N3 C4 C2 .
PY8 C2 N3 H2 .
PY8 H2 C2 . END
PY8 C1 C2 . ADD
PY8 C4 N5 . ADD
PY8 C15 C20 . 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
PY8 BR1 C1 single 1.890 0.020
PY8 C1 C2 single 1.390 0.020
PY8 C1 C6 double 1.487 0.020
PY8 C2 N3 double 1.337 0.020
PY8 H2 C2 single 1.083 0.020
PY8 N3 C4 single 1.350 0.020
PY8 C4 N5 double 1.350 0.020
PY8 C4 N21 single 1.350 0.020
PY8 N5 C6 single 1.350 0.020
PY8 C6 N7 single 1.350 0.020
PY8 N7 C8 single 1.450 0.020
PY8 H7 N7 single 1.010 0.020
PY8 C8 C9 single 1.524 0.020
PY8 H8C1 C8 single 1.092 0.020
PY8 H8C2 C8 single 1.092 0.020
PY8 C9 C10 single 1.524 0.020
PY8 H9C1 C9 single 1.092 0.020
PY8 H9C2 C9 single 1.092 0.020
PY8 C10 N13 single 1.450 0.020
PY8 H101 C10 single 1.092 0.020
PY8 H102 C10 single 1.092 0.020
PY8 N13 S14 single 1.600 0.020
PY8 H13 N13 single 1.010 0.020
PY8 O14 S14 double 1.436 0.020
PY8 S14 O15 double 1.436 0.020
PY8 C15 S14 single 1.595 0.020
PY8 C15 C20 single 1.390 0.020
PY8 C16 C15 double 1.390 0.020
PY8 C20 C19 double 1.390 0.020
PY8 H20 C20 single 1.083 0.020
PY8 C17 C16 single 1.390 0.020
PY8 H16 C16 single 1.083 0.020
PY8 C18 C17 double 1.390 0.020
PY8 H17 C17 single 1.083 0.020
PY8 C19 C18 single 1.390 0.020
PY8 H18 C18 single 1.083 0.020
PY8 N21 C19 single 1.350 0.020
PY8 H21 N21 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
PY8 O15 S14 O14 109.500 3.000
PY8 O15 S14 N13 109.500 3.000
PY8 O15 S14 C15 109.500 3.000
PY8 O14 S14 N13 109.500 3.000
PY8 O14 S14 C15 109.500 3.000
PY8 N13 S14 C15 109.500 3.000
PY8 S14 N13 H13 120.000 3.000
PY8 S14 N13 C10 120.000 3.000
PY8 H13 N13 C10 118.500 3.000
PY8 N13 C10 H101 109.470 3.000
PY8 N13 C10 H102 109.470 3.000
PY8 N13 C10 C9 112.000 3.000
PY8 H101 C10 H102 107.900 3.000
PY8 H101 C10 C9 109.470 3.000
PY8 H102 C10 C9 109.470 3.000
PY8 C10 C9 H9C1 109.470 3.000
PY8 C10 C9 H9C2 109.470 3.000
PY8 C10 C9 C8 111.000 3.000
PY8 H9C1 C9 H9C2 107.900 3.000
PY8 H9C1 C9 C8 109.470 3.000
PY8 H9C2 C9 C8 109.470 3.000
PY8 C9 C8 H8C1 109.470 3.000
PY8 C9 C8 H8C2 109.470 3.000
PY8 C9 C8 N7 112.000 3.000
PY8 H8C1 C8 H8C2 107.900 3.000
PY8 H8C1 C8 N7 109.470 3.000
PY8 H8C2 C8 N7 109.470 3.000
PY8 C8 N7 H7 118.500 3.000
PY8 C8 N7 C6 120.000 3.000
PY8 H7 N7 C6 120.000 3.000
PY8 N7 C6 N5 120.000 3.000
PY8 N7 C6 C1 120.000 3.000
PY8 N5 C6 C1 120.000 3.000
PY8 C6 N5 C4 120.000 3.000
PY8 C6 C1 BR1 120.000 3.000
PY8 C6 C1 C2 120.000 3.000
PY8 BR1 C1 C2 120.000 3.000
PY8 S14 C15 C16 120.000 3.000
PY8 S14 C15 C20 120.000 3.000
PY8 C16 C15 C20 120.000 3.000
PY8 C15 C16 H16 120.000 3.000
PY8 C15 C16 C17 120.000 3.000
PY8 H16 C16 C17 120.000 3.000
PY8 C16 C17 H17 120.000 3.000
PY8 C16 C17 C18 120.000 3.000
PY8 H17 C17 C18 120.000 3.000
PY8 C17 C18 H18 120.000 3.000
PY8 C17 C18 C19 120.000 3.000
PY8 H18 C18 C19 120.000 3.000
PY8 C18 C19 C20 120.000 3.000
PY8 C18 C19 N21 120.000 3.000
PY8 C20 C19 N21 120.000 3.000
PY8 C19 C20 H20 120.000 3.000
PY8 C19 C20 C15 120.000 3.000
PY8 H20 C20 C15 120.000 3.000
PY8 C19 N21 H21 120.000 3.000
PY8 C19 N21 C4 120.000 3.000
PY8 H21 N21 C4 120.000 3.000
PY8 N21 C4 N3 120.000 3.000
PY8 N21 C4 N5 120.000 3.000
PY8 N3 C4 N5 120.000 3.000
PY8 C4 N3 C2 120.000 3.000
PY8 N3 C2 H2 120.000 3.000
PY8 N3 C2 C1 120.000 3.000
PY8 H2 C2 C1 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
PY8 var_1 O15 S14 N13 C10 -169.650 20.000 1
PY8 var_2 S14 N13 C10 C9 -118.093 20.000 3
PY8 var_3 N13 C10 C9 C8 -56.042 20.000 3
PY8 var_4 C10 C9 C8 N7 173.726 20.000 3
PY8 var_5 C9 C8 N7 C6 -73.148 20.000 3
PY8 var_6 C8 N7 C6 C1 -167.078 20.000 1
PY8 CONST_1 N7 C6 N5 C4 180.000 0.000 0
PY8 CONST_2 N7 C6 C1 BR1 0.000 0.000 0
PY8 CONST_3 C6 C1 C2 N3 0.000 0.000 0
PY8 var_7 O15 S14 C15 C16 101.811 20.000 1
PY8 CONST_4 S14 C15 C20 C19 180.000 0.000 0
PY8 CONST_5 S14 C15 C16 C17 180.000 0.000 0
PY8 CONST_6 C15 C16 C17 C18 0.000 0.000 0
PY8 CONST_7 C16 C17 C18 C19 0.000 0.000 0
PY8 CONST_8 C17 C18 C19 N21 180.000 0.000 0
PY8 CONST_9 C18 C19 C20 C15 0.000 0.000 0
PY8 var_8 C18 C19 N21 C4 142.445 20.000 1
PY8 var_9 C19 N21 C4 N3 -173.014 20.000 1
PY8 CONST_10 N21 C4 N5 C6 180.000 0.000 0
PY8 CONST_11 N21 C4 N3 C2 180.000 0.000 0
PY8 CONST_12 C4 N3 C2 C1 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
PY8 chir_01 S14 N13 O14 O15 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
PY8 plan-1 C1 0.020
PY8 plan-1 BR1 0.020
PY8 plan-1 C2 0.020
PY8 plan-1 C6 0.020
PY8 plan-1 N3 0.020
PY8 plan-1 C4 0.020
PY8 plan-1 N5 0.020
PY8 plan-1 H2 0.020
PY8 plan-1 N21 0.020
PY8 plan-1 N7 0.020
PY8 plan-1 H21 0.020
PY8 plan-1 H7 0.020
PY8 plan-2 N7 0.020
PY8 plan-2 C6 0.020
PY8 plan-2 C8 0.020
PY8 plan-2 H7 0.020
PY8 plan-3 N13 0.020
PY8 plan-3 C10 0.020
PY8 plan-3 S14 0.020
PY8 plan-3 H13 0.020
PY8 plan-4 C15 0.020
PY8 plan-4 S14 0.020
PY8 plan-4 C20 0.020
PY8 plan-4 C16 0.020
PY8 plan-4 C17 0.020
PY8 plan-4 C18 0.020
PY8 plan-4 C19 0.020
PY8 plan-4 H20 0.020
PY8 plan-4 H16 0.020
PY8 plan-4 H17 0.020
PY8 plan-4 H18 0.020
PY8 plan-4 N21 0.020
PY8 plan-4 H21 0.020
PY8 plan-5 N21 0.020
PY8 plan-5 C4 0.020
PY8 plan-5 C19 0.020
PY8 plan-5 H21 0.020
# ------------------------------------------------------
|
