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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
PK2 PK2 '6-amino-4-{2-[(cyclohexylmethyl)amin' non-polymer 54 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PK2
#
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
PK2 O14 O O 0.000 0.000 0.000 0.000
PK2 C2 C CR6 0.000 -1.060 0.581 0.139
PK2 C1 C CR66 0.000 -2.321 -0.160 0.283
PK2 C6 C CR66 0.000 -3.517 0.583 0.447
PK2 N5 N NRD6 0.000 -3.455 1.939 0.453
PK2 C4 C CR6 0.000 -2.317 2.572 0.317
PK2 N15 N NH2 0.000 -2.327 3.946 0.334
PK2 HN1A H H 0.000 -3.199 4.450 0.449
PK2 HN15 H H 0.000 -1.463 4.465 0.230
PK2 N3 N NR16 0.000 -1.121 1.933 0.161
PK2 HN3 H H 0.000 -0.249 2.489 0.058
PK2 C7 C CR16 0.000 -2.351 -1.553 0.278
PK2 H7 H H 0.000 -1.434 -2.118 0.160
PK2 C8 C CR56 0.000 -3.556 -2.208 0.423
PK2 N13 N NR15 0.000 -3.918 -3.548 0.453
PK2 HN13 H H 0.000 -3.277 -4.362 0.364
PK2 C12 C CR5 0.000 -5.271 -3.598 0.623
PK2 N16 N NH1 0.000 -6.015 -4.753 0.703
PK2 HN16 H H 0.000 -7.015 -4.701 0.829
PK2 C17 C CH3 0.000 -5.355 -6.058 0.606
PK2 H17B H H 0.000 -6.078 -6.830 0.689
PK2 H17A H H 0.000 -4.862 -6.139 -0.328
PK2 H17 H H 0.000 -4.645 -6.158 1.387
PK2 N11 N NRD5 0.000 -5.758 -2.383 0.697
PK2 C9 C CR56 0.000 -4.754 -1.477 0.580
PK2 C10 C CR6 0.000 -4.728 -0.083 0.592
PK2 C18 C CH2 0.000 -6.006 0.697 0.760
PK2 H18 H H 0.000 -5.791 1.642 1.263
PK2 H18A H H 0.000 -6.709 0.117 1.362
PK2 C19 C CH2 0.000 -6.618 0.975 -0.614
PK2 H19 H H 0.000 -6.831 0.029 -1.116
PK2 H19A H H 0.000 -5.913 1.554 -1.215
PK2 N20 N NH1 0.000 -7.864 1.735 -0.451
PK2 HN20 H H 0.000 -8.246 2.023 0.439
PK2 C21 C CH2 0.000 -8.481 2.023 -1.753
PK2 H21 H H 0.000 -8.706 1.084 -2.263
PK2 H21A H H 0.000 -7.789 2.609 -2.361
PK2 C22 C CH1 0.000 -9.773 2.813 -1.541
PK2 H22 H H 0.000 -10.432 2.262 -0.856
PK2 C23 C CH2 0.000 -9.442 4.181 -0.941
PK2 H23 H H 0.000 -8.787 4.728 -1.623
PK2 H23A H H 0.000 -8.936 4.045 0.017
PK2 C24 C CH2 0.000 -10.734 4.972 -0.729
PK2 H24 H H 0.000 -10.497 5.948 -0.299
PK2 H24A H H 0.000 -11.388 4.424 -0.047
PK2 C25 C CH2 0.000 -11.441 5.163 -2.073
PK2 H25 H H 0.000 -10.786 5.711 -2.754
PK2 H25A H H 0.000 -12.363 5.728 -1.922
PK2 C26 C CH2 0.000 -11.772 3.795 -2.674
PK2 H26 H H 0.000 -12.278 3.931 -3.632
PK2 H26A H H 0.000 -12.428 3.248 -1.992
PK2 C27 C CH2 0.000 -10.480 3.004 -2.885
PK2 H27A H H 0.000 -9.826 3.552 -3.567
PK2 H27 H H 0.000 -10.717 2.028 -3.314
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
PK2 O14 n/a C2 START
PK2 C2 O14 C1 .
PK2 C1 C2 C7 .
PK2 C6 C1 N5 .
PK2 N5 C6 C4 .
PK2 C4 N5 N3 .
PK2 N15 C4 HN15 .
PK2 HN1A N15 . .
PK2 HN15 N15 . .
PK2 N3 C4 HN3 .
PK2 HN3 N3 . .
PK2 C7 C1 C8 .
PK2 H7 C7 . .
PK2 C8 C7 C9 .
PK2 N13 C8 C12 .
PK2 HN13 N13 . .
PK2 C12 N13 N11 .
PK2 N16 C12 C17 .
PK2 HN16 N16 . .
PK2 C17 N16 H17 .
PK2 H17B C17 . .
PK2 H17A C17 . .
PK2 H17 C17 . .
PK2 N11 C12 . .
PK2 C9 C8 C10 .
PK2 C10 C9 C18 .
PK2 C18 C10 C19 .
PK2 H18 C18 . .
PK2 H18A C18 . .
PK2 C19 C18 N20 .
PK2 H19 C19 . .
PK2 H19A C19 . .
PK2 N20 C19 C21 .
PK2 HN20 N20 . .
PK2 C21 N20 C22 .
PK2 H21 C21 . .
PK2 H21A C21 . .
PK2 C22 C21 C23 .
PK2 H22 C22 . .
PK2 C23 C22 C24 .
PK2 H23 C23 . .
PK2 H23A C23 . .
PK2 C24 C23 C25 .
PK2 H24 C24 . .
PK2 H24A C24 . .
PK2 C25 C24 C26 .
PK2 H25 C25 . .
PK2 H25A C25 . .
PK2 C26 C25 C27 .
PK2 H26 C26 . .
PK2 H26A C26 . .
PK2 C27 C26 H27 .
PK2 H27A C27 . .
PK2 H27 C27 . END
PK2 C2 N3 . ADD
PK2 C6 C10 . ADD
PK2 C22 C27 . ADD
PK2 C9 N11 . 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
PK2 C2 O14 double 1.250 0.020
PK2 C2 N3 single 1.337 0.020
PK2 C1 C2 single 1.490 0.020
PK2 N3 C4 single 1.337 0.020
PK2 N15 C4 single 1.355 0.020
PK2 C4 N5 double 1.350 0.020
PK2 N5 C6 single 1.350 0.020
PK2 C6 C10 double 1.490 0.020
PK2 C6 C1 single 1.490 0.020
PK2 C18 C10 single 1.511 0.020
PK2 C10 C9 single 1.490 0.020
PK2 C19 C18 single 1.524 0.020
PK2 N20 C19 single 1.450 0.020
PK2 C21 N20 single 1.450 0.020
PK2 C22 C21 single 1.524 0.020
PK2 C22 C27 single 1.524 0.020
PK2 C23 C22 single 1.524 0.020
PK2 C27 C26 single 1.524 0.020
PK2 C26 C25 single 1.524 0.020
PK2 C25 C24 single 1.524 0.020
PK2 C24 C23 single 1.524 0.020
PK2 C9 N11 single 1.350 0.020
PK2 C9 C8 double 1.490 0.020
PK2 N11 C12 double 1.350 0.020
PK2 N16 C12 single 1.350 0.020
PK2 C12 N13 single 1.340 0.020
PK2 C17 N16 single 1.450 0.020
PK2 N13 C8 single 1.340 0.020
PK2 C8 C7 single 1.390 0.020
PK2 C7 C1 double 1.390 0.020
PK2 HN3 N3 single 1.040 0.020
PK2 HN15 N15 single 1.010 0.020
PK2 HN1A N15 single 1.010 0.020
PK2 H18 C18 single 1.092 0.020
PK2 H18A C18 single 1.092 0.020
PK2 H19 C19 single 1.092 0.020
PK2 H19A C19 single 1.092 0.020
PK2 HN20 N20 single 1.010 0.020
PK2 H21 C21 single 1.092 0.020
PK2 H21A C21 single 1.092 0.020
PK2 H22 C22 single 1.099 0.020
PK2 H27 C27 single 1.092 0.020
PK2 H27A C27 single 1.092 0.020
PK2 H26 C26 single 1.092 0.020
PK2 H26A C26 single 1.092 0.020
PK2 H25 C25 single 1.092 0.020
PK2 H25A C25 single 1.092 0.020
PK2 H24 C24 single 1.092 0.020
PK2 H24A C24 single 1.092 0.020
PK2 H23 C23 single 1.092 0.020
PK2 H23A C23 single 1.092 0.020
PK2 HN16 N16 single 1.010 0.020
PK2 H17 C17 single 1.059 0.020
PK2 H17A C17 single 1.059 0.020
PK2 H17B C17 single 1.059 0.020
PK2 HN13 N13 single 1.040 0.020
PK2 H7 C7 single 1.083 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
PK2 O14 C2 C1 120.000 3.000
PK2 O14 C2 N3 120.000 3.000
PK2 C1 C2 N3 120.000 3.000
PK2 C2 C1 C6 120.000 3.000
PK2 C2 C1 C7 120.000 3.000
PK2 C6 C1 C7 120.000 3.000
PK2 C1 C6 N5 120.000 3.000
PK2 C1 C6 C10 120.000 3.000
PK2 N5 C6 C10 120.000 3.000
PK2 C6 N5 C4 120.000 3.000
PK2 N5 C4 N15 120.000 3.000
PK2 N5 C4 N3 120.000 3.000
PK2 N15 C4 N3 120.000 3.000
PK2 C4 N15 HN1A 120.000 3.000
PK2 C4 N15 HN15 120.000 3.000
PK2 HN1A N15 HN15 120.000 3.000
PK2 C4 N3 HN3 120.000 3.000
PK2 C4 N3 C2 120.000 3.000
PK2 HN3 N3 C2 120.000 3.000
PK2 C1 C7 H7 120.000 3.000
PK2 C1 C7 C8 120.000 3.000
PK2 H7 C7 C8 120.000 3.000
PK2 C7 C8 N13 132.000 3.000
PK2 C7 C8 C9 120.000 3.000
PK2 N13 C8 C9 108.000 3.000
PK2 C8 N13 HN13 126.000 3.000
PK2 C8 N13 C12 108.000 3.000
PK2 HN13 N13 C12 126.000 3.000
PK2 N13 C12 N16 108.000 3.000
PK2 N13 C12 N11 108.000 3.000
PK2 N16 C12 N11 108.000 3.000
PK2 C12 N16 HN16 120.000 3.000
PK2 C12 N16 C17 120.000 3.000
PK2 HN16 N16 C17 118.500 3.000
PK2 N16 C17 H17B 109.470 3.000
PK2 N16 C17 H17A 109.470 3.000
PK2 N16 C17 H17 109.470 3.000
PK2 H17B C17 H17A 109.470 3.000
PK2 H17B C17 H17 109.470 3.000
PK2 H17A C17 H17 109.470 3.000
PK2 C12 N11 C9 108.000 3.000
PK2 C8 C9 C10 120.000 3.000
PK2 C8 C9 N11 108.000 3.000
PK2 C10 C9 N11 132.000 3.000
PK2 C9 C10 C18 120.000 3.000
PK2 C9 C10 C6 120.000 3.000
PK2 C18 C10 C6 120.000 3.000
PK2 C10 C18 H18 109.470 3.000
PK2 C10 C18 H18A 109.470 3.000
PK2 C10 C18 C19 109.470 3.000
PK2 H18 C18 H18A 107.900 3.000
PK2 H18 C18 C19 109.470 3.000
PK2 H18A C18 C19 109.470 3.000
PK2 C18 C19 H19 109.470 3.000
PK2 C18 C19 H19A 109.470 3.000
PK2 C18 C19 N20 112.000 3.000
PK2 H19 C19 H19A 107.900 3.000
PK2 H19 C19 N20 109.470 3.000
PK2 H19A C19 N20 109.470 3.000
PK2 C19 N20 HN20 118.500 3.000
PK2 C19 N20 C21 120.000 3.000
PK2 HN20 N20 C21 118.500 3.000
PK2 N20 C21 H21 109.470 3.000
PK2 N20 C21 H21A 109.470 3.000
PK2 N20 C21 C22 110.000 3.000
PK2 H21 C21 H21A 107.900 3.000
PK2 H21 C21 C22 109.470 3.000
PK2 H21A C21 C22 109.470 3.000
PK2 C21 C22 H22 108.340 3.000
PK2 C21 C22 C23 109.470 3.000
PK2 C21 C22 C27 109.470 3.000
PK2 H22 C22 C23 108.340 3.000
PK2 H22 C22 C27 108.340 3.000
PK2 C23 C22 C27 109.470 3.000
PK2 C22 C23 H23 109.470 3.000
PK2 C22 C23 H23A 109.470 3.000
PK2 C22 C23 C24 111.000 3.000
PK2 H23 C23 H23A 107.900 3.000
PK2 H23 C23 C24 109.470 3.000
PK2 H23A C23 C24 109.470 3.000
PK2 C23 C24 H24 109.470 3.000
PK2 C23 C24 H24A 109.470 3.000
PK2 C23 C24 C25 111.000 3.000
PK2 H24 C24 H24A 107.900 3.000
PK2 H24 C24 C25 109.470 3.000
PK2 H24A C24 C25 109.470 3.000
PK2 C24 C25 H25 109.470 3.000
PK2 C24 C25 H25A 109.470 3.000
PK2 C24 C25 C26 111.000 3.000
PK2 H25 C25 H25A 107.900 3.000
PK2 H25 C25 C26 109.470 3.000
PK2 H25A C25 C26 109.470 3.000
PK2 C25 C26 H26 109.470 3.000
PK2 C25 C26 H26A 109.470 3.000
PK2 C25 C26 C27 111.000 3.000
PK2 H26 C26 H26A 107.900 3.000
PK2 H26 C26 C27 109.470 3.000
PK2 H26A C26 C27 109.470 3.000
PK2 C26 C27 H27A 109.470 3.000
PK2 C26 C27 H27 109.470 3.000
PK2 C26 C27 C22 111.000 3.000
PK2 H27A C27 H27 107.900 3.000
PK2 H27A C27 C22 109.470 3.000
PK2 H27 C27 C22 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
PK2 CONST_1 O14 C2 N3 C4 180.000 0.000 0
PK2 CONST_2 O14 C2 C1 C7 0.000 0.000 0
PK2 CONST_3 C2 C1 C6 N5 0.000 0.000 0
PK2 CONST_4 C1 C6 C10 C9 0.000 0.000 0
PK2 CONST_5 C1 C6 N5 C4 0.000 0.000 0
PK2 CONST_6 C6 N5 C4 N3 0.000 0.000 0
PK2 CONST_7 N5 C4 N15 HN15 -179.950 0.000 0
PK2 CONST_8 N5 C4 N3 C2 0.000 0.000 0
PK2 CONST_9 C2 C1 C7 C8 180.000 0.000 0
PK2 CONST_10 C1 C7 C8 C9 0.000 0.000 0
PK2 CONST_11 C7 C8 N13 C12 180.000 0.000 0
PK2 CONST_12 C8 N13 C12 N11 0.000 0.000 0
PK2 var_1 N13 C12 N16 C17 0.057 20.000 1
PK2 var_2 C12 N16 C17 H17 59.934 20.000 1
PK2 CONST_13 N13 C12 N11 C9 0.000 0.000 0
PK2 CONST_14 C7 C8 C9 C10 0.000 0.000 0
PK2 CONST_15 C8 C9 N11 C12 0.000 0.000 0
PK2 CONST_16 C8 C9 C10 C18 180.000 0.000 0
PK2 var_3 C9 C10 C18 C19 -89.955 20.000 2
PK2 var_4 C10 C18 C19 N20 179.982 20.000 3
PK2 var_5 C18 C19 N20 C21 179.967 20.000 3
PK2 var_6 C19 N20 C21 C22 179.990 20.000 3
PK2 var_7 N20 C21 C22 C23 65.047 20.000 3
PK2 var_8 C21 C22 C27 C26 180.000 20.000 3
PK2 var_9 C21 C22 C23 C24 180.000 20.000 3
PK2 var_10 C22 C23 C24 C25 -60.000 20.000 3
PK2 var_11 C23 C24 C25 C26 60.000 20.000 3
PK2 var_12 C24 C25 C26 C27 -60.000 20.000 3
PK2 var_13 C25 C26 C27 C22 60.000 20.000 3
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
PK2 chir_01 C22 C21 C27 C23 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
PK2 plan-1 C2 0.020
PK2 plan-1 O14 0.020
PK2 plan-1 N3 0.020
PK2 plan-1 C1 0.020
PK2 plan-1 C4 0.020
PK2 plan-1 N5 0.020
PK2 plan-1 HN3 0.020
PK2 plan-1 N15 0.020
PK2 plan-1 C6 0.020
PK2 plan-1 C10 0.020
PK2 plan-1 C7 0.020
PK2 plan-1 C18 0.020
PK2 plan-1 C9 0.020
PK2 plan-1 N11 0.020
PK2 plan-1 C8 0.020
PK2 plan-1 C12 0.020
PK2 plan-1 N13 0.020
PK2 plan-1 N16 0.020
PK2 plan-1 HN13 0.020
PK2 plan-1 H7 0.020
PK2 plan-1 HN1A 0.020
PK2 plan-1 HN15 0.020
PK2 plan-1 HN16 0.020
PK2 plan-2 N15 0.020
PK2 plan-2 C4 0.020
PK2 plan-2 HN15 0.020
PK2 plan-2 HN1A 0.020
PK2 plan-3 N20 0.020
PK2 plan-3 C19 0.020
PK2 plan-3 C21 0.020
PK2 plan-3 HN20 0.020
PK2 plan-4 N16 0.020
PK2 plan-4 C12 0.020
PK2 plan-4 C17 0.020
PK2 plan-4 HN16 0.020
# ------------------------------------------------------
|
