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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
J78 J78 '(METHYLPYRIDAZINE PIPERIDINE PROPYLO' non-polymer 57 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_J78
#
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
J78 O23 O O -0.500 0.000 0.000 0.000
J78 C22 C C 0.000 -0.884 -0.019 -0.885
J78 O24 O O2 -0.500 -0.563 -0.149 -2.087
J78 C25 C CH2 0.000 0.860 -0.288 -2.548
J78 H251 H H 0.000 1.283 -1.170 -2.063
J78 H252 H H 0.000 1.404 0.601 -2.222
J78 C26 C CH3 0.000 0.976 -0.432 -4.066
J78 H263 H H 0.000 0.448 -1.295 -4.384
J78 H262 H H 0.000 0.565 0.424 -4.538
J78 H261 H H 0.000 1.996 -0.526 -4.338
J78 C19 C CR6 0.000 -2.305 0.111 -0.511
J78 C18 C CR16 0.000 -2.665 0.256 0.832
J78 H18 H H 0.000 -1.902 0.272 1.600
J78 C17 C CR16 0.000 -3.993 0.378 1.176
J78 H17 H H 0.000 -4.273 0.491 2.216
J78 C20 C CR16 0.000 -3.294 0.095 -1.498
J78 H20 H H 0.000 -3.019 -0.008 -2.540
J78 C21 C CR16 0.000 -4.619 0.211 -1.144
J78 H21 H H 0.000 -5.387 0.190 -1.908
J78 C16 C CR6 0.000 -4.974 0.355 0.192
J78 O15 O O2 0.000 -6.280 0.475 0.536
J78 C14 C CH2 0.000 -7.034 0.418 -0.677
J78 H141 H H 0.000 -6.849 -0.536 -1.175
J78 H142 H H 0.000 -6.729 1.235 -1.334
J78 C13 C CH2 0.000 -8.525 0.548 -0.357
J78 H131 H H 0.000 -8.708 1.503 0.141
J78 H132 H H 0.000 -8.829 -0.269 0.301
J78 C12 C CH2 0.000 -9.330 0.486 -1.655
J78 H121 H H 0.000 -9.145 -0.469 -2.152
J78 H122 H H 0.000 -9.025 1.303 -2.312
J78 C9 C CH1 0.000 -10.821 0.616 -1.337
J78 H9 H H 0.000 -11.008 1.574 -0.831
J78 C8 C CH2 0.000 -11.632 0.554 -2.635
J78 H81 H H 0.000 -11.388 -0.363 -3.175
J78 H82 H H 0.000 -11.389 1.417 -3.259
J78 C7 C CH2 0.000 -13.123 0.570 -2.299
J78 H72 H H 0.000 -13.702 0.553 -3.225
J78 H71 H H 0.000 -13.357 1.479 -1.741
J78 C10 C CH2 0.000 -11.254 -0.536 -0.426
J78 H101 H H 0.000 -10.740 -0.456 0.534
J78 H102 H H 0.000 -10.999 -1.489 -0.896
J78 C11 C CH2 0.000 -12.766 -0.464 -0.205
J78 H111 H H 0.000 -13.018 0.499 0.244
J78 H112 H H 0.000 -13.071 -1.269 0.466
J78 N6 N NT 0.000 -13.462 -0.603 -1.488
J78 C5 C CR6 0.000 -14.823 -0.522 -1.215
J78 C4 C CR16 0.000 -15.446 -1.510 -0.453
J78 H4 H H 0.000 -14.885 -2.351 -0.064
J78 C3 C CR16 0.000 -16.804 -1.383 -0.210
J78 H3 H H 0.000 -17.337 -2.121 0.375
J78 N4 N NRD6 0.000 -15.534 0.497 -1.674
J78 N3 N NRD6 0.000 -16.793 0.607 -1.448
J78 C2 C CR6 0.000 -17.461 -0.280 -0.740
J78 C1 C CH3 0.000 -18.937 -0.098 -0.502
J78 H13 H H 0.000 -19.085 0.461 0.386
J78 H12 H H 0.000 -19.366 0.419 -1.320
J78 H11 H H 0.000 -19.398 -1.046 -0.403
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
J78 O23 n/a C22 START
J78 C22 O23 C19 .
J78 O24 C22 C25 .
J78 C25 O24 C26 .
J78 H251 C25 . .
J78 H252 C25 . .
J78 C26 C25 H261 .
J78 H263 C26 . .
J78 H262 C26 . .
J78 H261 C26 . .
J78 C19 C22 C20 .
J78 C18 C19 C17 .
J78 H18 C18 . .
J78 C17 C18 H17 .
J78 H17 C17 . .
J78 C20 C19 C21 .
J78 H20 C20 . .
J78 C21 C20 C16 .
J78 H21 C21 . .
J78 C16 C21 O15 .
J78 O15 C16 C14 .
J78 C14 O15 C13 .
J78 H141 C14 . .
J78 H142 C14 . .
J78 C13 C14 C12 .
J78 H131 C13 . .
J78 H132 C13 . .
J78 C12 C13 C9 .
J78 H121 C12 . .
J78 H122 C12 . .
J78 C9 C12 C10 .
J78 H9 C9 . .
J78 C8 C9 C7 .
J78 H81 C8 . .
J78 H82 C8 . .
J78 C7 C8 H71 .
J78 H72 C7 . .
J78 H71 C7 . .
J78 C10 C9 C11 .
J78 H101 C10 . .
J78 H102 C10 . .
J78 C11 C10 N6 .
J78 H111 C11 . .
J78 H112 C11 . .
J78 N6 C11 C5 .
J78 C5 N6 N4 .
J78 C4 C5 C3 .
J78 H4 C4 . .
J78 C3 C4 H3 .
J78 H3 C3 . .
J78 N4 C5 N3 .
J78 N3 N4 C2 .
J78 C2 N3 C1 .
J78 C1 C2 H11 .
J78 H13 C1 . .
J78 H12 C1 . .
J78 H11 C1 . END
J78 C2 C3 . ADD
J78 N6 C7 . ADD
J78 C16 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
J78 C1 C2 single 1.506 0.020
J78 H11 C1 single 1.059 0.020
J78 H12 C1 single 1.059 0.020
J78 H13 C1 single 1.059 0.020
J78 C2 C3 single 1.390 0.020
J78 C2 N3 double 1.350 0.020
J78 C3 C4 double 1.390 0.020
J78 H3 C3 single 1.083 0.020
J78 C4 C5 single 1.390 0.020
J78 H4 C4 single 1.083 0.020
J78 N4 C5 double 1.350 0.020
J78 C5 N6 single 1.405 0.020
J78 N3 N4 single 1.400 0.020
J78 N6 C7 single 1.469 0.020
J78 N6 C11 single 1.469 0.020
J78 C7 C8 single 1.524 0.020
J78 H71 C7 single 1.092 0.020
J78 H72 C7 single 1.092 0.020
J78 C8 C9 single 1.524 0.020
J78 H81 C8 single 1.092 0.020
J78 H82 C8 single 1.092 0.020
J78 C10 C9 single 1.524 0.020
J78 C9 C12 single 1.524 0.020
J78 H9 C9 single 1.099 0.020
J78 C11 C10 single 1.524 0.020
J78 H101 C10 single 1.092 0.020
J78 H102 C10 single 1.092 0.020
J78 H111 C11 single 1.092 0.020
J78 H112 C11 single 1.092 0.020
J78 C12 C13 single 1.524 0.020
J78 H121 C12 single 1.092 0.020
J78 H122 C12 single 1.092 0.020
J78 C13 C14 single 1.524 0.020
J78 H131 C13 single 1.092 0.020
J78 H132 C13 single 1.092 0.020
J78 C14 O15 single 1.426 0.020
J78 H141 C14 single 1.092 0.020
J78 H142 C14 single 1.092 0.020
J78 O15 C16 single 1.370 0.020
J78 C16 C17 double 1.390 0.020
J78 C16 C21 single 1.390 0.020
J78 C17 C18 single 1.390 0.020
J78 H17 C17 single 1.083 0.020
J78 C18 C19 double 1.390 0.020
J78 H18 C18 single 1.083 0.020
J78 C20 C19 single 1.390 0.020
J78 C19 C22 single 1.500 0.020
J78 C21 C20 double 1.390 0.020
J78 H20 C20 single 1.083 0.020
J78 H21 C21 single 1.083 0.020
J78 C22 O23 deloc 1.220 0.020
J78 O24 C22 deloc 1.454 0.020
J78 C25 O24 single 1.426 0.020
J78 C26 C25 single 1.513 0.020
J78 H251 C25 single 1.092 0.020
J78 H252 C25 single 1.092 0.020
J78 H261 C26 single 1.059 0.020
J78 H262 C26 single 1.059 0.020
J78 H263 C26 single 1.059 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
J78 O23 C22 O24 119.000 3.000
J78 O23 C22 C19 120.500 3.000
J78 O24 C22 C19 120.000 3.000
J78 C22 O24 C25 120.000 3.000
J78 O24 C25 H251 109.470 3.000
J78 O24 C25 H252 109.470 3.000
J78 O24 C25 C26 109.470 3.000
J78 H251 C25 H252 107.900 3.000
J78 H251 C25 C26 109.470 3.000
J78 H252 C25 C26 109.470 3.000
J78 C25 C26 H263 109.470 3.000
J78 C25 C26 H262 109.470 3.000
J78 C25 C26 H261 109.470 3.000
J78 H263 C26 H262 109.470 3.000
J78 H263 C26 H261 109.470 3.000
J78 H262 C26 H261 109.470 3.000
J78 C22 C19 C18 120.000 3.000
J78 C22 C19 C20 120.000 3.000
J78 C18 C19 C20 120.000 3.000
J78 C19 C18 H18 120.000 3.000
J78 C19 C18 C17 120.000 3.000
J78 H18 C18 C17 120.000 3.000
J78 C18 C17 H17 120.000 3.000
J78 C18 C17 C16 120.000 3.000
J78 H17 C17 C16 120.000 3.000
J78 C19 C20 H20 120.000 3.000
J78 C19 C20 C21 120.000 3.000
J78 H20 C20 C21 120.000 3.000
J78 C20 C21 H21 120.000 3.000
J78 C20 C21 C16 120.000 3.000
J78 H21 C21 C16 120.000 3.000
J78 C21 C16 O15 120.000 3.000
J78 C21 C16 C17 120.000 3.000
J78 O15 C16 C17 120.000 3.000
J78 C16 O15 C14 120.000 3.000
J78 O15 C14 H141 109.470 3.000
J78 O15 C14 H142 109.470 3.000
J78 O15 C14 C13 109.470 3.000
J78 H141 C14 H142 107.900 3.000
J78 H141 C14 C13 109.470 3.000
J78 H142 C14 C13 109.470 3.000
J78 C14 C13 H131 109.470 3.000
J78 C14 C13 H132 109.470 3.000
J78 C14 C13 C12 111.000 3.000
J78 H131 C13 H132 107.900 3.000
J78 H131 C13 C12 109.470 3.000
J78 H132 C13 C12 109.470 3.000
J78 C13 C12 H121 109.470 3.000
J78 C13 C12 H122 109.470 3.000
J78 C13 C12 C9 111.000 3.000
J78 H121 C12 H122 107.900 3.000
J78 H121 C12 C9 109.470 3.000
J78 H122 C12 C9 109.470 3.000
J78 C12 C9 H9 108.340 3.000
J78 C12 C9 C8 109.470 3.000
J78 C12 C9 C10 109.470 3.000
J78 H9 C9 C8 108.340 3.000
J78 H9 C9 C10 108.340 3.000
J78 C8 C9 C10 109.470 3.000
J78 C9 C8 H81 109.470 3.000
J78 C9 C8 H82 109.470 3.000
J78 C9 C8 C7 111.000 3.000
J78 H81 C8 H82 107.900 3.000
J78 H81 C8 C7 109.470 3.000
J78 H82 C8 C7 109.470 3.000
J78 C8 C7 H72 109.470 3.000
J78 C8 C7 H71 109.470 3.000
J78 C8 C7 N6 109.470 3.000
J78 H72 C7 H71 107.900 3.000
J78 H72 C7 N6 109.470 3.000
J78 H71 C7 N6 109.470 3.000
J78 C9 C10 H101 109.470 3.000
J78 C9 C10 H102 109.470 3.000
J78 C9 C10 C11 111.000 3.000
J78 H101 C10 H102 107.900 3.000
J78 H101 C10 C11 109.470 3.000
J78 H102 C10 C11 109.470 3.000
J78 C10 C11 H111 109.470 3.000
J78 C10 C11 H112 109.470 3.000
J78 C10 C11 N6 109.470 3.000
J78 H111 C11 H112 107.900 3.000
J78 H111 C11 N6 109.470 3.000
J78 H112 C11 N6 109.470 3.000
J78 C11 N6 C5 109.500 3.000
J78 C11 N6 C7 109.470 3.000
J78 C5 N6 C7 109.500 3.000
J78 N6 C5 C4 120.000 3.000
J78 N6 C5 N4 120.000 3.000
J78 C4 C5 N4 120.000 3.000
J78 C5 C4 H4 120.000 3.000
J78 C5 C4 C3 120.000 3.000
J78 H4 C4 C3 120.000 3.000
J78 C4 C3 H3 120.000 3.000
J78 C4 C3 C2 120.000 3.000
J78 H3 C3 C2 120.000 3.000
J78 C5 N4 N3 120.000 3.000
J78 N4 N3 C2 120.000 3.000
J78 N3 C2 C1 120.000 3.000
J78 N3 C2 C3 120.000 3.000
J78 C1 C2 C3 120.000 3.000
J78 C2 C1 H13 109.470 3.000
J78 C2 C1 H12 109.470 3.000
J78 C2 C1 H11 109.470 3.000
J78 H13 C1 H12 109.470 3.000
J78 H13 C1 H11 109.470 3.000
J78 H12 C1 H11 109.470 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
J78 var_1 O23 C22 O24 C25 -0.037 20.000 1
J78 var_2 C22 O24 C25 C26 -179.966 20.000 1
J78 var_3 O24 C25 C26 H261 179.991 20.000 3
J78 var_4 O23 C22 C19 C20 179.757 20.000 1
J78 CONST_1 C22 C19 C18 C17 180.000 0.000 0
J78 CONST_2 C19 C18 C17 C16 0.000 0.000 0
J78 CONST_3 C22 C19 C20 C21 180.000 0.000 0
J78 CONST_4 C19 C20 C21 C16 0.000 0.000 0
J78 CONST_5 C20 C21 C16 O15 180.000 0.000 0
J78 CONST_6 C21 C16 C17 C18 0.000 0.000 0
J78 var_5 C21 C16 O15 C14 0.013 20.000 1
J78 var_6 C16 O15 C14 C13 179.981 20.000 1
J78 var_7 O15 C14 C13 C12 -179.972 20.000 3
J78 var_8 C14 C13 C12 C9 -179.996 20.000 3
J78 var_9 C13 C12 C9 C10 -60.551 20.000 3
J78 var_10 C12 C9 C8 C7 180.000 20.000 3
J78 var_11 C9 C8 C7 N6 -60.000 20.000 3
J78 var_12 C12 C9 C10 C11 180.000 20.000 3
J78 var_13 C9 C10 C11 N6 60.000 20.000 3
J78 var_14 C10 C11 N6 C5 180.000 20.000 1
J78 var_15 C11 N6 C7 C8 60.000 20.000 1
J78 var_16 C11 N6 C5 N4 114.274 20.000 1
J78 CONST_7 N6 C5 C4 C3 180.000 0.000 0
J78 CONST_8 C5 C4 C3 C2 0.000 0.000 0
J78 CONST_9 N6 C5 N4 N3 180.000 0.000 0
J78 CONST_10 C5 N4 N3 C2 0.000 0.000 0
J78 CONST_11 N4 N3 C2 C1 180.000 0.000 0
J78 CONST_12 N3 C2 C3 C4 0.000 0.000 0
J78 var_17 N3 C2 C1 H11 150.025 20.000 1
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
J78 chir_01 N6 C5 C7 C11 negativ
J78 chir_02 C9 C8 C10 C12 negativ
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
J78 plan-1 C2 0.020
J78 plan-1 C1 0.020
J78 plan-1 C3 0.020
J78 plan-1 N3 0.020
J78 plan-1 C4 0.020
J78 plan-1 C5 0.020
J78 plan-1 N4 0.020
J78 plan-1 H3 0.020
J78 plan-1 H4 0.020
J78 plan-1 N6 0.020
J78 plan-2 C16 0.020
J78 plan-2 O15 0.020
J78 plan-2 C17 0.020
J78 plan-2 C21 0.020
J78 plan-2 C18 0.020
J78 plan-2 C19 0.020
J78 plan-2 C20 0.020
J78 plan-2 H17 0.020
J78 plan-2 H18 0.020
J78 plan-2 C22 0.020
J78 plan-2 H20 0.020
J78 plan-2 H21 0.020
J78 plan-3 C22 0.020
J78 plan-3 C19 0.020
J78 plan-3 O23 0.020
J78 plan-3 O24 0.020
# ------------------------------------------------------
|
