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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
PPZ PPZ '2-(PYRIDO[1,2-E]PURIN-4-YL)AMINO-ETH' non-polymer 28 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PPZ
#
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
PPZ O8 O OH1 0.000 0.000 0.000 0.000
PPZ H8 H H 0.000 0.723 0.201 0.610
PPZ C7 C CH2 0.000 -0.178 1.093 -0.902
PPZ H71 H H 0.000 0.743 1.251 -1.466
PPZ H72 H H 0.000 -0.417 1.995 -0.336
PPZ C61 C CH2 0.000 -1.321 0.777 -1.868
PPZ H61 H H 0.000 -1.079 -0.125 -2.435
PPZ H62 H H 0.000 -1.456 1.613 -2.557
PPZ N6 N NH1 0.000 -2.556 0.562 -1.110
PPZ H6 H H 0.000 -2.549 0.635 -0.103
PPZ C6 C CR6 0.000 -3.732 0.259 -1.774
PPZ C5 C CR56 0.000 -4.929 0.044 -1.061
PPZ N1 N NRD6 0.000 -3.759 0.160 -3.097
PPZ C2 C CR16 0.000 -4.877 -0.128 -3.740
PPZ H2 H H 0.000 -4.853 -0.199 -4.821
PPZ N3 N NRD6 0.000 -6.017 -0.331 -3.119
PPZ C4 C CR56 0.000 -6.091 -0.253 -1.793
PPZ N9 N NR56 0.000 -7.099 -0.408 -0.871
PPZ C8 C CR56 0.000 -6.552 -0.201 0.371
PPZ N7 N NRD5 0.000 -5.262 0.070 0.240
PPZ C10 C CR16 0.000 -8.427 -0.706 -1.000
PPZ H10 H H 0.000 -8.846 -0.868 -1.986
PPZ C11 C CR16 0.000 -9.221 -0.801 0.085
PPZ H11 H H 0.000 -10.271 -1.037 -0.034
PPZ C12 C CR16 0.000 -8.690 -0.595 1.371
PPZ H12 H H 0.000 -9.329 -0.672 2.242
PPZ C13 C CR16 0.000 -7.372 -0.300 1.516
PPZ H13 H H 0.000 -6.954 -0.140 2.502
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
PPZ O8 n/a C7 START
PPZ H8 O8 . .
PPZ C7 O8 C61 .
PPZ H71 C7 . .
PPZ H72 C7 . .
PPZ C61 C7 N6 .
PPZ H61 C61 . .
PPZ H62 C61 . .
PPZ N6 C61 C6 .
PPZ H6 N6 . .
PPZ C6 N6 N1 .
PPZ C5 C6 . .
PPZ N1 C6 C2 .
PPZ C2 N1 N3 .
PPZ H2 C2 . .
PPZ N3 C2 C4 .
PPZ C4 N3 N9 .
PPZ N9 C4 C10 .
PPZ C8 N9 N7 .
PPZ N7 C8 . .
PPZ C10 N9 C11 .
PPZ H10 C10 . .
PPZ C11 C10 C12 .
PPZ H11 C11 . .
PPZ C12 C11 C13 .
PPZ H12 C12 . .
PPZ C13 C12 H13 .
PPZ H13 C13 . END
PPZ C4 C5 . ADD
PPZ C5 N7 . ADD
PPZ C8 C13 . 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
PPZ C4 C5 double 1.490 0.020
PPZ N9 C4 single 1.337 0.020
PPZ C4 N3 single 1.355 0.020
PPZ C5 N7 single 1.350 0.020
PPZ C5 C6 single 1.490 0.020
PPZ N7 C8 double 1.350 0.020
PPZ C8 C13 single 1.390 0.020
PPZ C8 N9 single 1.337 0.020
PPZ C13 C12 double 1.390 0.020
PPZ H13 C13 single 1.083 0.020
PPZ C12 C11 single 1.390 0.020
PPZ H12 C12 single 1.083 0.020
PPZ C11 C10 double 1.390 0.020
PPZ H11 C11 single 1.083 0.020
PPZ C10 N9 single 1.337 0.020
PPZ H10 C10 single 1.083 0.020
PPZ C6 N6 single 1.350 0.020
PPZ N1 C6 double 1.350 0.020
PPZ N6 C61 single 1.450 0.020
PPZ H6 N6 single 1.010 0.020
PPZ C2 N1 single 1.337 0.020
PPZ N3 C2 double 1.337 0.020
PPZ H2 C2 single 1.083 0.020
PPZ C61 C7 single 1.524 0.020
PPZ H61 C61 single 1.092 0.020
PPZ H62 C61 single 1.092 0.020
PPZ C7 O8 single 1.432 0.020
PPZ H71 C7 single 1.092 0.020
PPZ H72 C7 single 1.092 0.020
PPZ H8 O8 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
PPZ H8 O8 C7 109.470 3.000
PPZ O8 C7 H71 109.470 3.000
PPZ O8 C7 H72 109.470 3.000
PPZ O8 C7 C61 109.470 3.000
PPZ H71 C7 H72 107.900 3.000
PPZ H71 C7 C61 109.470 3.000
PPZ H72 C7 C61 109.470 3.000
PPZ C7 C61 H61 109.470 3.000
PPZ C7 C61 H62 109.470 3.000
PPZ C7 C61 N6 112.000 3.000
PPZ H61 C61 H62 107.900 3.000
PPZ H61 C61 N6 109.470 3.000
PPZ H62 C61 N6 109.470 3.000
PPZ C61 N6 H6 118.500 3.000
PPZ C61 N6 C6 120.000 3.000
PPZ H6 N6 C6 120.000 3.000
PPZ N6 C6 C5 120.000 3.000
PPZ N6 C6 N1 120.000 3.000
PPZ C5 C6 N1 120.000 3.000
PPZ C6 C5 C4 120.000 3.000
PPZ C6 C5 N7 132.000 3.000
PPZ C4 C5 N7 108.000 3.000
PPZ C6 N1 C2 120.000 3.000
PPZ N1 C2 H2 120.000 3.000
PPZ N1 C2 N3 120.000 3.000
PPZ H2 C2 N3 120.000 3.000
PPZ C2 N3 C4 120.000 3.000
PPZ N3 C4 N9 120.000 3.000
PPZ N3 C4 C5 120.000 3.000
PPZ N9 C4 C5 120.000 3.000
PPZ C4 N9 C8 108.000 3.000
PPZ C4 N9 C10 120.000 3.000
PPZ C8 N9 C10 120.000 3.000
PPZ N9 C8 N7 108.000 3.000
PPZ N9 C8 C13 120.000 3.000
PPZ N7 C8 C13 132.000 3.000
PPZ C8 N7 C5 108.000 3.000
PPZ N9 C10 H10 120.000 3.000
PPZ N9 C10 C11 120.000 3.000
PPZ H10 C10 C11 120.000 3.000
PPZ C10 C11 H11 120.000 3.000
PPZ C10 C11 C12 120.000 3.000
PPZ H11 C11 C12 120.000 3.000
PPZ C11 C12 H12 120.000 3.000
PPZ C11 C12 C13 120.000 3.000
PPZ H12 C12 C13 120.000 3.000
PPZ C12 C13 H13 120.000 3.000
PPZ C12 C13 C8 120.000 3.000
PPZ H13 C13 C8 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
PPZ var_1 H8 O8 C7 C61 -179.999 20.000 1
PPZ var_2 O8 C7 C61 N6 59.912 20.000 3
PPZ var_3 C7 C61 N6 C6 -179.955 20.000 3
PPZ var_4 C61 N6 C6 N1 -0.011 20.000 1
PPZ CONST_1 N6 C6 C5 C4 180.000 0.000 0
PPZ CONST_2 C6 C5 N7 C8 180.000 0.000 0
PPZ CONST_3 N6 C6 N1 C2 180.000 0.000 0
PPZ CONST_4 C6 N1 C2 N3 0.000 0.000 0
PPZ CONST_5 N1 C2 N3 C4 0.000 0.000 0
PPZ CONST_6 C2 N3 C4 N9 180.000 0.000 0
PPZ CONST_7 N3 C4 C5 C6 0.000 0.000 0
PPZ CONST_8 N3 C4 N9 C10 0.000 0.000 0
PPZ CONST_9 C4 N9 C8 N7 0.000 0.000 0
PPZ CONST_10 N9 C8 C13 C12 0.000 0.000 0
PPZ CONST_11 N9 C8 N7 C5 0.000 0.000 0
PPZ CONST_12 C4 N9 C10 C11 180.000 0.000 0
PPZ CONST_13 N9 C10 C11 C12 0.000 0.000 0
PPZ CONST_14 C10 C11 C12 C13 0.000 0.000 0
PPZ CONST_15 C11 C12 C13 C8 0.000 0.000 0
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
PPZ plan-1 C4 0.020
PPZ plan-1 C5 0.020
PPZ plan-1 N9 0.020
PPZ plan-1 N3 0.020
PPZ plan-1 C6 0.020
PPZ plan-1 N1 0.020
PPZ plan-1 C2 0.020
PPZ plan-1 N7 0.020
PPZ plan-1 C8 0.020
PPZ plan-1 C13 0.020
PPZ plan-1 C12 0.020
PPZ plan-1 C11 0.020
PPZ plan-1 C10 0.020
PPZ plan-1 H13 0.020
PPZ plan-1 H12 0.020
PPZ plan-1 H11 0.020
PPZ plan-1 H10 0.020
PPZ plan-1 N6 0.020
PPZ plan-1 H2 0.020
PPZ plan-1 H6 0.020
PPZ plan-2 N6 0.020
PPZ plan-2 C6 0.020
PPZ plan-2 C61 0.020
PPZ plan-2 H6 0.020
# ------------------------------------------------------
|
