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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
PSB PSB '3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO' non-polymer 57 36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PSB
#
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
PSB O19 O O 0.000 0.000 0.000 0.000
PSB C18 C C 0.000 -0.174 1.140 0.379
PSB C16 C CR6 0.000 -0.876 1.397 1.654
PSB C15 C CR16 0.000 -1.076 2.707 2.093
PSB H15 H H 0.000 -0.716 3.538 1.498
PSB C14 C CR16 0.000 -1.731 2.944 3.285
PSB H14 H H 0.000 -1.885 3.961 3.624
PSB C13 C CR16 0.000 -2.192 1.886 4.047
PSB H13 H H 0.000 -2.705 2.078 4.981
PSB C17 C CR16 0.000 -1.336 0.330 2.427
PSB H17 H H 0.000 -1.175 -0.689 2.096
PSB C12 C CR6 0.000 -1.998 0.578 3.619
PSB N8 N NR5 0.000 -2.465 -0.489 4.395
PSB N7 N NRD5 0.000 -3.086 -0.352 5.516
PSB N9 N NRD5 0.000 -2.330 -1.729 4.076
PSB C10 C CR56 0.000 -2.880 -2.473 5.019
PSB C6 C CR56 0.000 -3.385 -1.552 5.982
PSB C4 C CR6 0.000 -4.040 -2.069 7.124
PSB O5 O OH1 0.000 -4.539 -1.243 8.071
PSB HO5 H H 0.000 -3.861 -1.073 8.738
PSB N3 N NRD6 0.000 -4.153 -3.380 7.245
PSB N11 N NRD6 0.000 -3.043 -3.787 5.241
PSB C2 C CR6 0.000 -3.666 -4.209 6.322
PSB N1 N NH2 0.000 -3.818 -5.571 6.510
PSB HN12 H H 0.000 -3.459 -6.230 5.826
PSB HN11 H H 0.000 -4.291 -5.928 7.335
PSB N20 N NH1 0.000 0.274 2.173 -0.362
PSB H20 H H 0.000 0.130 3.122 -0.046
PSB C21 C CH2 0.000 0.969 1.919 -1.627
PSB H211 H H 0.000 0.342 1.296 -2.268
PSB H212 H H 0.000 1.910 1.402 -1.427
PSB C22 C CR6 0.000 1.251 3.229 -2.317
PSB C27 C CR6 0.000 0.237 3.885 -3.003
PSB C26 C CR16 0.000 0.500 5.096 -3.633
PSB H26 H H 0.000 -0.290 5.615 -4.160
PSB C25 C CR16 0.000 1.770 5.636 -3.585
PSB H25 H H 0.000 1.976 6.577 -4.080
PSB C24 C CR16 0.000 2.778 4.977 -2.906
PSB H24 H H 0.000 3.772 5.404 -2.869
PSB C23 C CR16 0.000 2.519 3.776 -2.273
PSB H23 H H 0.000 3.311 3.262 -1.742
PSB S28 S S2 0.000 -1.381 3.193 -3.061
PSB C29 C CR6 0.000 -1.122 1.909 -4.240
PSB C34 C CR6 0.000 -2.133 0.994 -4.508
PSB C35 C CH2 0.000 -3.456 1.103 -3.795
PSB H351 H H 0.000 -3.904 2.076 -4.007
PSB H352 H H 0.000 -3.298 1.003 -2.719
PSB O36 O OH1 0.000 -4.328 0.066 -4.249
PSB H36 H H 0.000 -5.176 0.135 -3.790
PSB C33 C CR16 0.000 -1.929 -0.006 -5.437
PSB H33 H H 0.000 -2.720 -0.713 -5.654
PSB C32 C CR16 0.000 -0.714 -0.106 -6.092
PSB H32 H H 0.000 -0.554 -0.895 -6.816
PSB C31 C CR16 0.000 0.296 0.799 -5.823
PSB H31 H H 0.000 1.246 0.717 -6.338
PSB C30 C CR16 0.000 0.097 1.806 -4.900
PSB H30 H H 0.000 0.889 2.514 -4.690
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
PSB O19 n/a C18 START
PSB C18 O19 N20 .
PSB C16 C18 C17 .
PSB C15 C16 C14 .
PSB H15 C15 . .
PSB C14 C15 C13 .
PSB H14 C14 . .
PSB C13 C14 H13 .
PSB H13 C13 . .
PSB C17 C16 C12 .
PSB H17 C17 . .
PSB C12 C17 N8 .
PSB N8 C12 N9 .
PSB N7 N8 . .
PSB N9 N8 C10 .
PSB C10 N9 N11 .
PSB C6 C10 C4 .
PSB C4 C6 N3 .
PSB O5 C4 HO5 .
PSB HO5 O5 . .
PSB N3 C4 . .
PSB N11 C10 C2 .
PSB C2 N11 N1 .
PSB N1 C2 HN11 .
PSB HN12 N1 . .
PSB HN11 N1 . .
PSB N20 C18 C21 .
PSB H20 N20 . .
PSB C21 N20 C22 .
PSB H211 C21 . .
PSB H212 C21 . .
PSB C22 C21 C27 .
PSB C27 C22 S28 .
PSB C26 C27 C25 .
PSB H26 C26 . .
PSB C25 C26 C24 .
PSB H25 C25 . .
PSB C24 C25 C23 .
PSB H24 C24 . .
PSB C23 C24 H23 .
PSB H23 C23 . .
PSB S28 C27 C29 .
PSB C29 S28 C34 .
PSB C34 C29 C33 .
PSB C35 C34 O36 .
PSB H351 C35 . .
PSB H352 C35 . .
PSB O36 C35 H36 .
PSB H36 O36 . .
PSB C33 C34 C32 .
PSB H33 C33 . .
PSB C32 C33 C31 .
PSB H32 C32 . .
PSB C31 C32 C30 .
PSB H31 C31 . .
PSB C30 C31 H30 .
PSB H30 C30 . END
PSB C2 N3 . ADD
PSB C6 N7 . ADD
PSB C12 C13 . ADD
PSB C22 C23 . ADD
PSB C29 C30 . 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
PSB N1 C2 single 1.355 0.020
PSB HN11 N1 single 1.010 0.020
PSB HN12 N1 single 1.010 0.020
PSB C2 N3 single 1.350 0.020
PSB C2 N11 double 1.350 0.020
PSB N3 C4 double 1.350 0.020
PSB O5 C4 single 1.362 0.020
PSB C4 C6 single 1.490 0.020
PSB HO5 O5 single 0.967 0.020
PSB C6 N7 double 1.350 0.020
PSB C6 C10 single 1.490 0.020
PSB N7 N8 single 1.402 0.020
PSB N9 N8 single 1.402 0.020
PSB N8 C12 single 1.337 0.020
PSB C10 N9 double 1.350 0.020
PSB N11 C10 single 1.355 0.020
PSB C12 C13 single 1.390 0.020
PSB C12 C17 double 1.390 0.020
PSB C13 C14 double 1.390 0.020
PSB H13 C13 single 1.083 0.020
PSB C14 C15 single 1.390 0.020
PSB H14 C14 single 1.083 0.020
PSB C15 C16 double 1.390 0.020
PSB H15 C15 single 1.083 0.020
PSB C17 C16 single 1.390 0.020
PSB C16 C18 single 1.500 0.020
PSB H17 C17 single 1.083 0.020
PSB C18 O19 double 1.220 0.020
PSB N20 C18 single 1.330 0.020
PSB C21 N20 single 1.450 0.020
PSB H20 N20 single 1.010 0.020
PSB C22 C21 single 1.511 0.020
PSB H211 C21 single 1.092 0.020
PSB H212 C21 single 1.092 0.020
PSB C22 C23 double 1.390 0.020
PSB C27 C22 single 1.487 0.020
PSB C23 C24 single 1.390 0.020
PSB H23 C23 single 1.083 0.020
PSB C24 C25 double 1.390 0.020
PSB H24 C24 single 1.083 0.020
PSB C25 C26 single 1.390 0.020
PSB H25 C25 single 1.083 0.020
PSB C26 C27 double 1.390 0.020
PSB H26 C26 single 1.083 0.020
PSB S28 C27 single 1.695 0.020
PSB C29 S28 single 1.695 0.020
PSB C29 C30 double 1.390 0.020
PSB C34 C29 single 1.487 0.020
PSB C30 C31 single 1.390 0.020
PSB H30 C30 single 1.083 0.020
PSB C31 C32 double 1.390 0.020
PSB H31 C31 single 1.083 0.020
PSB C32 C33 single 1.390 0.020
PSB H32 C32 single 1.083 0.020
PSB C33 C34 double 1.390 0.020
PSB H33 C33 single 1.083 0.020
PSB C35 C34 single 1.511 0.020
PSB O36 C35 single 1.432 0.020
PSB H351 C35 single 1.092 0.020
PSB H352 C35 single 1.092 0.020
PSB H36 O36 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
PSB O19 C18 C16 120.500 3.000
PSB O19 C18 N20 123.000 3.000
PSB C16 C18 N20 120.000 3.000
PSB C18 C16 C15 120.000 3.000
PSB C18 C16 C17 120.000 3.000
PSB C15 C16 C17 120.000 3.000
PSB C16 C15 H15 120.000 3.000
PSB C16 C15 C14 120.000 3.000
PSB H15 C15 C14 120.000 3.000
PSB C15 C14 H14 120.000 3.000
PSB C15 C14 C13 120.000 3.000
PSB H14 C14 C13 120.000 3.000
PSB C14 C13 H13 120.000 3.000
PSB C14 C13 C12 120.000 3.000
PSB H13 C13 C12 120.000 3.000
PSB C16 C17 H17 120.000 3.000
PSB C16 C17 C12 120.000 3.000
PSB H17 C17 C12 120.000 3.000
PSB C17 C12 N8 132.000 3.000
PSB C17 C12 C13 120.000 3.000
PSB N8 C12 C13 132.000 3.000
PSB C12 N8 N7 108.000 3.000
PSB C12 N8 N9 108.000 3.000
PSB N7 N8 N9 108.000 3.000
PSB N8 N7 C6 108.000 3.000
PSB N8 N9 C10 108.000 3.000
PSB N9 C10 C6 108.000 3.000
PSB N9 C10 N11 120.000 3.000
PSB C6 C10 N11 120.000 3.000
PSB C10 C6 C4 120.000 3.000
PSB C10 C6 N7 108.000 3.000
PSB C4 C6 N7 132.000 3.000
PSB C6 C4 O5 120.000 3.000
PSB C6 C4 N3 120.000 3.000
PSB O5 C4 N3 120.000 3.000
PSB C4 O5 HO5 109.470 3.000
PSB C4 N3 C2 120.000 3.000
PSB C10 N11 C2 120.000 3.000
PSB N11 C2 N1 120.000 3.000
PSB N11 C2 N3 120.000 3.000
PSB N1 C2 N3 120.000 3.000
PSB C2 N1 HN12 120.000 3.000
PSB C2 N1 HN11 120.000 3.000
PSB HN12 N1 HN11 120.000 3.000
PSB C18 N20 H20 120.000 3.000
PSB C18 N20 C21 121.500 3.000
PSB H20 N20 C21 118.500 3.000
PSB N20 C21 H211 109.470 3.000
PSB N20 C21 H212 109.470 3.000
PSB N20 C21 C22 109.500 3.000
PSB H211 C21 H212 107.900 3.000
PSB H211 C21 C22 109.470 3.000
PSB H212 C21 C22 109.470 3.000
PSB C21 C22 C27 120.000 3.000
PSB C21 C22 C23 120.000 3.000
PSB C27 C22 C23 120.000 3.000
PSB C22 C27 C26 120.000 3.000
PSB C22 C27 S28 120.000 3.000
PSB C26 C27 S28 120.000 3.000
PSB C27 C26 H26 120.000 3.000
PSB C27 C26 C25 120.000 3.000
PSB H26 C26 C25 120.000 3.000
PSB C26 C25 H25 120.000 3.000
PSB C26 C25 C24 120.000 3.000
PSB H25 C25 C24 120.000 3.000
PSB C25 C24 H24 120.000 3.000
PSB C25 C24 C23 120.000 3.000
PSB H24 C24 C23 120.000 3.000
PSB C24 C23 H23 120.000 3.000
PSB C24 C23 C22 120.000 3.000
PSB H23 C23 C22 120.000 3.000
PSB C27 S28 C29 99.981 3.000
PSB S28 C29 C34 120.000 3.000
PSB S28 C29 C30 120.000 3.000
PSB C34 C29 C30 120.000 3.000
PSB C29 C34 C35 120.000 3.000
PSB C29 C34 C33 120.000 3.000
PSB C35 C34 C33 120.000 3.000
PSB C34 C35 H351 109.470 3.000
PSB C34 C35 H352 109.470 3.000
PSB C34 C35 O36 109.500 3.000
PSB H351 C35 H352 107.900 3.000
PSB H351 C35 O36 109.470 3.000
PSB H352 C35 O36 109.470 3.000
PSB C35 O36 H36 109.470 3.000
PSB C34 C33 H33 120.000 3.000
PSB C34 C33 C32 120.000 3.000
PSB H33 C33 C32 120.000 3.000
PSB C33 C32 H32 120.000 3.000
PSB C33 C32 C31 120.000 3.000
PSB H32 C32 C31 120.000 3.000
PSB C32 C31 H31 120.000 3.000
PSB C32 C31 C30 120.000 3.000
PSB H31 C31 C30 120.000 3.000
PSB C31 C30 H30 120.000 3.000
PSB C31 C30 C29 120.000 3.000
PSB H30 C30 C29 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
PSB var_1 O19 C18 C16 C17 0.246 20.000 1
PSB CONST_1 C18 C16 C15 C14 180.000 0.000 0
PSB CONST_2 C16 C15 C14 C13 0.000 0.000 0
PSB CONST_3 C15 C14 C13 C12 0.000 0.000 0
PSB CONST_4 C18 C16 C17 C12 180.000 0.000 0
PSB CONST_5 C16 C17 C12 N8 180.000 0.000 0
PSB CONST_6 C17 C12 C13 C14 0.000 0.000 0
PSB var_2 C17 C12 N8 N9 -0.376 20.000 1
PSB CONST_7 C12 N8 N7 C6 180.000 0.000 0
PSB CONST_8 C12 N8 N9 C10 180.000 0.000 0
PSB CONST_9 N8 N9 C10 N11 180.000 0.000 0
PSB CONST_10 N9 C10 C6 C4 180.000 0.000 0
PSB CONST_11 C10 C6 N7 N8 0.000 0.000 0
PSB CONST_12 C10 C6 C4 N3 0.000 0.000 0
PSB var_3 C6 C4 O5 HO5 -89.904 20.000 1
PSB CONST_13 C6 C4 N3 C2 0.000 0.000 0
PSB CONST_14 N9 C10 N11 C2 180.000 0.000 0
PSB CONST_15 C10 N11 C2 N1 180.000 0.000 0
PSB CONST_16 N11 C2 N3 C4 0.000 0.000 0
PSB CONST_17 N11 C2 N1 HN11 179.750 0.000 0
PSB CONST_18 O19 C18 N20 C21 0.000 0.000 0
PSB var_4 C18 N20 C21 C22 174.818 20.000 3
PSB var_5 N20 C21 C22 C27 -78.043 20.000 2
PSB CONST_19 C21 C22 C23 C24 180.000 0.000 0
PSB CONST_20 C21 C22 C27 S28 0.000 0.000 0
PSB CONST_21 C22 C27 C26 C25 0.000 0.000 0
PSB CONST_22 C27 C26 C25 C24 0.000 0.000 0
PSB CONST_23 C26 C25 C24 C23 0.000 0.000 0
PSB CONST_24 C25 C24 C23 C22 0.000 0.000 0
PSB var_6 C22 C27 S28 C29 -75.840 20.000 1
PSB var_7 C27 S28 C29 C34 173.656 20.000 1
PSB CONST_25 S28 C29 C30 C31 180.000 0.000 0
PSB CONST_26 S28 C29 C34 C33 180.000 0.000 0
PSB var_8 C29 C34 C35 O36 179.367 20.000 2
PSB var_9 C34 C35 O36 H36 179.943 20.000 1
PSB CONST_27 C29 C34 C33 C32 0.000 0.000 0
PSB CONST_28 C34 C33 C32 C31 0.000 0.000 0
PSB CONST_29 C33 C32 C31 C30 0.000 0.000 0
PSB CONST_30 C32 C31 C30 C29 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
PSB plan-1 N1 0.020
PSB plan-1 C2 0.020
PSB plan-1 HN11 0.020
PSB plan-1 HN12 0.020
PSB plan-2 C2 0.020
PSB plan-2 N1 0.020
PSB plan-2 N3 0.020
PSB plan-2 N11 0.020
PSB plan-2 C4 0.020
PSB plan-2 O5 0.020
PSB plan-2 C6 0.020
PSB plan-2 N7 0.020
PSB plan-2 C10 0.020
PSB plan-2 N8 0.020
PSB plan-2 N9 0.020
PSB plan-2 C12 0.020
PSB plan-2 HN12 0.020
PSB plan-2 HN11 0.020
PSB plan-3 C12 0.020
PSB plan-3 N8 0.020
PSB plan-3 C13 0.020
PSB plan-3 C17 0.020
PSB plan-3 C14 0.020
PSB plan-3 C15 0.020
PSB plan-3 C16 0.020
PSB plan-3 H13 0.020
PSB plan-3 H14 0.020
PSB plan-3 H15 0.020
PSB plan-3 C18 0.020
PSB plan-3 H17 0.020
PSB plan-4 C18 0.020
PSB plan-4 C16 0.020
PSB plan-4 O19 0.020
PSB plan-4 N20 0.020
PSB plan-4 H20 0.020
PSB plan-5 N20 0.020
PSB plan-5 C18 0.020
PSB plan-5 C21 0.020
PSB plan-5 H20 0.020
PSB plan-6 C22 0.020
PSB plan-6 C21 0.020
PSB plan-6 C23 0.020
PSB plan-6 C27 0.020
PSB plan-6 C24 0.020
PSB plan-6 C25 0.020
PSB plan-6 C26 0.020
PSB plan-6 H23 0.020
PSB plan-6 H24 0.020
PSB plan-6 H25 0.020
PSB plan-6 H26 0.020
PSB plan-6 S28 0.020
PSB plan-7 C29 0.020
PSB plan-7 S28 0.020
PSB plan-7 C30 0.020
PSB plan-7 C34 0.020
PSB plan-7 C31 0.020
PSB plan-7 C32 0.020
PSB plan-7 C33 0.020
PSB plan-7 H30 0.020
PSB plan-7 H31 0.020
PSB plan-7 H32 0.020
PSB plan-7 H33 0.020
PSB plan-7 C35 0.020
# ------------------------------------------------------
|
