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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
2PY 2PY '(2S)-1-{[5-(1H-INDAZOL-5-YL)PYRIDIN-' non-polymer 50 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2PY
#
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
2PY N4 N NH2 0.000 0.000 0.000 0.000
2PY HN41 H H 0.000 0.611 -0.630 0.506
2PY HN42 H H 0.000 0.238 0.272 -0.946
2PY C23 C CH1 0.000 -1.219 0.514 0.631
2PY H23 H H 0.000 -1.848 0.978 -0.141
2PY C25 C CH2 0.000 -1.997 -0.666 1.264
2PY H251 H H 0.000 -1.336 -1.116 2.008
2PY H252 H H 0.000 -2.185 -1.384 0.464
2PY C17 C CR5 0.000 -3.273 -0.291 1.901
2PY C16 C CR15 0.000 -4.384 0.374 1.206
2PY H16 H H 0.000 -4.366 0.496 0.130
2PY N2 N NRD5 0.000 -5.389 0.814 1.906
2PY C12 C CH1 0.000 -5.089 0.314 3.264
2PY H12 H H 0.000 -5.760 -0.529 3.485
2PY C13 C CR56 0.000 -3.682 -0.205 3.166
2PY C14 C CR16 0.000 -2.936 -0.374 4.387
2PY H14 H H 0.000 -2.107 -1.069 4.439
2PY C15 C CR16 0.000 -3.292 0.352 5.463
2PY H15 H H 0.000 -2.761 0.214 6.396
2PY C11 C CR16 0.000 -5.230 1.338 4.353
2PY H11 H H 0.000 -6.011 2.086 4.300
2PY C10 C CR16 0.000 -4.379 1.321 5.397
2PY H10 H H 0.000 -4.504 2.037 6.199
2PY C24 C CH2 0.000 -0.817 1.587 1.650
2PY H241 H H 0.000 -1.719 1.985 2.120
2PY H242 H H 0.000 -0.294 2.392 1.129
2PY O1 O O2 0.000 0.033 1.034 2.645
2PY C22 C CR6 0.000 0.012 1.629 3.879
2PY C18 C CR16 0.000 -0.265 2.975 4.002
2PY H18 H H 0.000 -0.461 3.542 3.100
2PY C21 C CR16 0.000 0.264 0.891 5.020
2PY H21 H H 0.000 0.483 -0.167 4.951
2PY C20 C CR6 0.000 0.232 1.524 6.258
2PY C19 C CR16 0.000 -0.055 2.879 6.287
2PY H19 H H 0.000 -0.080 3.373 7.250
2PY N3 N NRD6 0.000 -0.305 3.623 5.187
2PY C1 C CR6 0.000 0.486 0.791 7.476
2PY C6 C CR16 0.000 1.060 1.443 8.571
2PY H6 H H 0.000 1.307 2.494 8.493
2PY C5 C CR16 0.000 1.322 0.765 9.766
2PY H5 H H 0.000 1.768 1.267 10.616
2PY C2 C CR16 0.000 0.155 -0.570 7.547
2PY H2 H H 0.000 -0.289 -1.076 6.698
2PY C3 C CR56 0.000 0.411 -1.265 8.740
2PY C8 C CR15 0.000 0.238 -2.585 9.211
2PY H8 H H 0.000 -0.190 -3.382 8.615
2PY C4 C CR56 0.000 0.982 -0.589 9.813
2PY N5 N NR15 0.000 1.102 -1.525 10.806
2PY HN5 H H 0.000 1.502 -1.308 11.740
2PY N1 N NRD5 0.000 0.656 -2.747 10.468
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
2PY N4 n/a C23 START
2PY HN41 N4 . .
2PY HN42 N4 . .
2PY C23 N4 C24 .
2PY H23 C23 . .
2PY C25 C23 C17 .
2PY H251 C25 . .
2PY H252 C25 . .
2PY C17 C25 C16 .
2PY C16 C17 N2 .
2PY H16 C16 . .
2PY N2 C16 C12 .
2PY C12 N2 C11 .
2PY H12 C12 . .
2PY C13 C12 C14 .
2PY C14 C13 C15 .
2PY H14 C14 . .
2PY C15 C14 H15 .
2PY H15 C15 . .
2PY C11 C12 C10 .
2PY H11 C11 . .
2PY C10 C11 H10 .
2PY H10 C10 . .
2PY C24 C23 O1 .
2PY H241 C24 . .
2PY H242 C24 . .
2PY O1 C24 C22 .
2PY C22 O1 C21 .
2PY C18 C22 H18 .
2PY H18 C18 . .
2PY C21 C22 C20 .
2PY H21 C21 . .
2PY C20 C21 C1 .
2PY C19 C20 N3 .
2PY H19 C19 . .
2PY N3 C19 . .
2PY C1 C20 C2 .
2PY C6 C1 C5 .
2PY H6 C6 . .
2PY C5 C6 H5 .
2PY H5 C5 . .
2PY C2 C1 C3 .
2PY H2 C2 . .
2PY C3 C2 C4 .
2PY C8 C3 H8 .
2PY H8 C8 . .
2PY C4 C3 N5 .
2PY N5 C4 N1 .
2PY HN5 N5 . .
2PY N1 N5 . END
2PY N1 C8 . ADD
2PY N3 C18 . ADD
2PY C4 C5 . ADD
2PY C10 C15 . ADD
2PY C13 C17 . 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
2PY N1 N5 single 1.402 0.020
2PY N1 C8 double 1.350 0.020
2PY N3 C18 double 1.337 0.020
2PY N3 C19 single 1.337 0.020
2PY C4 C5 single 1.390 0.020
2PY N5 C4 single 1.340 0.020
2PY C4 C3 double 1.490 0.020
2PY C5 C6 double 1.390 0.020
2PY H5 C5 single 1.083 0.020
2PY C6 C1 single 1.390 0.020
2PY H6 C6 single 1.083 0.020
2PY C8 C3 single 1.440 0.020
2PY H8 C8 single 1.083 0.020
2PY C10 C11 double 1.390 0.020
2PY C10 C15 single 1.390 0.020
2PY H10 C10 single 1.083 0.020
2PY C13 C12 single 1.460 0.020
2PY C13 C17 double 1.490 0.020
2PY C14 C13 single 1.390 0.020
2PY C15 C14 double 1.390 0.020
2PY H15 C15 single 1.083 0.020
2PY C16 C17 single 1.387 0.020
2PY C17 C25 single 1.510 0.020
2PY C19 C20 double 1.390 0.020
2PY C1 C20 single 1.487 0.020
2PY C20 C21 single 1.390 0.020
2PY C21 C22 double 1.390 0.020
2PY H21 C21 single 1.083 0.020
2PY C18 C22 single 1.390 0.020
2PY C22 O1 single 1.370 0.020
2PY O1 C24 single 1.426 0.020
2PY C24 C23 single 1.524 0.020
2PY H241 C24 single 1.092 0.020
2PY H242 C24 single 1.092 0.020
2PY C2 C1 double 1.390 0.020
2PY C3 C2 single 1.390 0.020
2PY H2 C2 single 1.083 0.020
2PY HN5 N5 single 1.040 0.020
2PY C11 C12 single 1.460 0.020
2PY H11 C11 single 1.083 0.020
2PY C12 N2 single 1.467 0.020
2PY H12 C12 single 1.099 0.020
2PY H14 C14 single 1.083 0.020
2PY N2 C16 double 1.350 0.020
2PY H16 C16 single 1.083 0.020
2PY H18 C18 single 1.083 0.020
2PY H19 C19 single 1.083 0.020
2PY C23 N4 single 1.450 0.020
2PY C25 C23 single 1.524 0.020
2PY H23 C23 single 1.099 0.020
2PY H251 C25 single 1.092 0.020
2PY H252 C25 single 1.092 0.020
2PY HN41 N4 single 1.010 0.020
2PY HN42 N4 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
2PY HN41 N4 HN42 120.000 3.000
2PY HN41 N4 C23 120.000 3.000
2PY HN42 N4 C23 120.000 3.000
2PY N4 C23 H23 109.470 3.000
2PY N4 C23 C25 109.470 3.000
2PY N4 C23 C24 109.470 3.000
2PY H23 C23 C25 108.340 3.000
2PY H23 C23 C24 108.340 3.000
2PY C25 C23 C24 109.470 3.000
2PY C23 C25 H251 109.470 3.000
2PY C23 C25 H252 109.470 3.000
2PY C23 C25 C17 109.470 3.000
2PY H251 C25 H252 107.900 3.000
2PY H251 C25 C17 109.470 3.000
2PY H252 C25 C17 109.470 3.000
2PY C25 C17 C16 126.000 3.000
2PY C25 C17 C13 126.000 3.000
2PY C16 C17 C13 108.000 3.000
2PY C17 C16 H16 126.000 3.000
2PY C17 C16 N2 108.000 3.000
2PY H16 C16 N2 126.000 3.000
2PY C16 N2 C12 108.000 3.000
2PY N2 C12 H12 109.500 3.000
2PY N2 C12 C13 109.500 3.000
2PY N2 C12 C11 109.500 3.000
2PY H12 C12 C13 109.500 3.000
2PY H12 C12 C11 109.500 3.000
2PY C13 C12 C11 109.500 3.000
2PY C12 C13 C14 120.000 3.000
2PY C12 C13 C17 120.000 3.000
2PY C14 C13 C17 126.000 3.000
2PY C13 C14 H14 120.000 3.000
2PY C13 C14 C15 120.000 3.000
2PY H14 C14 C15 120.000 3.000
2PY C14 C15 H15 120.000 3.000
2PY C14 C15 C10 120.000 3.000
2PY H15 C15 C10 120.000 3.000
2PY C12 C11 H11 120.000 3.000
2PY C12 C11 C10 120.000 3.000
2PY H11 C11 C10 120.000 3.000
2PY C11 C10 H10 120.000 3.000
2PY C11 C10 C15 120.000 3.000
2PY H10 C10 C15 120.000 3.000
2PY C23 C24 H241 109.470 3.000
2PY C23 C24 H242 109.470 3.000
2PY C23 C24 O1 109.470 3.000
2PY H241 C24 H242 107.900 3.000
2PY H241 C24 O1 109.470 3.000
2PY H242 C24 O1 109.470 3.000
2PY C24 O1 C22 120.000 3.000
2PY O1 C22 C18 120.000 3.000
2PY O1 C22 C21 120.000 3.000
2PY C18 C22 C21 120.000 3.000
2PY C22 C18 H18 120.000 3.000
2PY C22 C18 N3 120.000 3.000
2PY H18 C18 N3 120.000 3.000
2PY C22 C21 H21 120.000 3.000
2PY C22 C21 C20 120.000 3.000
2PY H21 C21 C20 120.000 3.000
2PY C21 C20 C19 120.000 3.000
2PY C21 C20 C1 120.000 3.000
2PY C19 C20 C1 120.000 3.000
2PY C20 C19 H19 120.000 3.000
2PY C20 C19 N3 120.000 3.000
2PY H19 C19 N3 120.000 3.000
2PY C19 N3 C18 120.000 3.000
2PY C20 C1 C6 120.000 3.000
2PY C20 C1 C2 120.000 3.000
2PY C6 C1 C2 120.000 3.000
2PY C1 C6 H6 120.000 3.000
2PY C1 C6 C5 120.000 3.000
2PY H6 C6 C5 120.000 3.000
2PY C6 C5 H5 120.000 3.000
2PY C6 C5 C4 120.000 3.000
2PY H5 C5 C4 120.000 3.000
2PY C1 C2 H2 120.000 3.000
2PY C1 C2 C3 120.000 3.000
2PY H2 C2 C3 120.000 3.000
2PY C2 C3 C8 126.000 3.000
2PY C2 C3 C4 120.000 3.000
2PY C8 C3 C4 120.000 3.000
2PY C3 C8 H8 108.000 3.000
2PY C3 C8 N1 108.000 3.000
2PY H8 C8 N1 126.000 3.000
2PY C3 C4 N5 108.000 3.000
2PY C3 C4 C5 120.000 3.000
2PY N5 C4 C5 132.000 3.000
2PY C4 N5 HN5 126.000 3.000
2PY C4 N5 N1 108.000 3.000
2PY HN5 N5 N1 108.000 3.000
2PY N5 N1 C8 108.000 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
2PY var_1 HN42 N4 C23 C24 -105.056 20.000 1
2PY var_2 N4 C23 C25 C17 -178.179 20.000 3
2PY var_3 C23 C25 C17 C16 58.243 20.000 2
2PY CONST_1 C25 C17 C16 N2 180.000 0.000 0
2PY CONST_2 C17 C16 N2 C12 0.000 0.000 0
2PY CONST_3 C16 N2 C12 C11 120.000 0.000 0
2PY CONST_4 N2 C12 C13 C14 150.000 0.000 0
2PY CONST_5 C12 C13 C17 C25 180.000 0.000 0
2PY CONST_6 C12 C13 C14 C15 -30.000 0.000 0
2PY CONST_7 C13 C14 C15 C10 0.000 0.000 0
2PY CONST_8 N2 C12 C11 C10 -150.000 0.000 0
2PY CONST_9 C12 C11 C10 C15 0.000 0.000 0
2PY CONST_10 C11 C10 C15 C14 0.000 0.000 0
2PY var_4 N4 C23 C24 O1 -60.206 20.000 3
2PY var_5 C23 C24 O1 C22 -152.352 20.000 1
2PY var_6 C24 O1 C22 C21 149.998 20.000 1
2PY CONST_11 O1 C22 C18 N3 180.000 0.000 0
2PY CONST_12 O1 C22 C21 C20 180.000 0.000 0
2PY CONST_13 C22 C21 C20 C1 180.000 0.000 0
2PY CONST_14 C21 C20 C19 N3 0.000 0.000 0
2PY CONST_15 C20 C19 N3 C18 0.000 0.000 0
2PY CONST_16 C19 N3 C18 C22 0.000 0.000 0
2PY CONST_17 C21 C20 C1 C2 0.000 0.000 0
2PY CONST_18 C20 C1 C6 C5 180.000 0.000 0
2PY CONST_19 C1 C6 C5 C4 0.000 0.000 0
2PY CONST_20 C20 C1 C2 C3 180.000 0.000 0
2PY CONST_21 C1 C2 C3 C4 0.000 0.000 0
2PY CONST_22 C2 C3 C8 N1 180.000 0.000 0
2PY CONST_23 C2 C3 C4 N5 180.000 0.000 0
2PY CONST_24 C3 C4 C5 C6 0.000 0.000 0
2PY CONST_25 C3 C4 N5 N1 0.000 0.000 0
2PY CONST_26 C4 N5 N1 C8 0.000 0.000 0
2PY CONST_27 N5 N1 C8 C3 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
2PY chir_01 C12 C13 C11 N2 negativ
2PY chir_02 C23 C24 C25 N4 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
2PY plan-1 N1 0.020
2PY plan-1 C8 0.020
2PY plan-1 N5 0.020
2PY plan-1 C3 0.020
2PY plan-1 H8 0.020
2PY plan-1 C4 0.020
2PY plan-1 C2 0.020
2PY plan-1 HN5 0.020
2PY plan-1 C5 0.020
2PY plan-1 C6 0.020
2PY plan-1 C1 0.020
2PY plan-1 H5 0.020
2PY plan-1 H6 0.020
2PY plan-1 C20 0.020
2PY plan-1 H2 0.020
2PY plan-2 N3 0.020
2PY plan-2 C18 0.020
2PY plan-2 C19 0.020
2PY plan-2 C20 0.020
2PY plan-2 C21 0.020
2PY plan-2 C22 0.020
2PY plan-2 C1 0.020
2PY plan-2 H21 0.020
2PY plan-2 O1 0.020
2PY plan-2 H18 0.020
2PY plan-2 H19 0.020
2PY plan-3 C10 0.020
2PY plan-3 C15 0.020
2PY plan-3 C11 0.020
2PY plan-3 H10 0.020
2PY plan-3 C14 0.020
2PY plan-3 H15 0.020
2PY plan-3 C12 0.020
2PY plan-3 H11 0.020
2PY plan-3 C13 0.020
2PY plan-3 H14 0.020
2PY plan-3 C17 0.020
2PY plan-3 N2 0.020
2PY plan-3 C16 0.020
2PY plan-3 C25 0.020
2PY plan-3 H16 0.020
2PY plan-4 N4 0.020
2PY plan-4 C23 0.020
2PY plan-4 HN41 0.020
2PY plan-4 HN42 0.020
# ------------------------------------------------------
|
