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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
KB2 KB2 '(3S)-3-(4-{(1S)-1,2-dimethyl-1-[(qui' non-polymer 63 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KB2
#
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
KB2 O21 O O 0.000 0.000 0.000 0.000
KB2 C20 C C 0.000 0.230 -0.200 1.169
KB2 C22 C CH3 0.000 1.629 -0.542 1.612
KB2 H22B H H 0.000 1.946 -1.433 1.133
KB2 H22A H H 0.000 2.286 0.249 1.354
KB2 H22 H H 0.000 1.644 -0.683 2.662
KB2 C19 C CH1 0.000 -0.881 -0.108 2.182
KB2 H19 H H 0.000 -0.486 0.300 3.123
KB2 C23 C CH2 0.000 -1.459 -1.502 2.433
KB2 H23 H H 0.000 -1.771 -1.942 1.484
KB2 H23A H H 0.000 -2.321 -1.423 3.098
KB2 C24 C CH2 0.000 -0.392 -2.387 3.082
KB2 H24 H H 0.000 -0.080 -1.945 4.030
KB2 H24A H H 0.000 0.470 -2.464 2.416
KB2 C25 C CH2 0.000 -0.970 -3.781 3.333
KB2 H25 H H 0.000 -1.283 -4.221 2.383
KB2 H25A H H 0.000 -1.833 -3.702 3.997
KB2 C26 C CH3 0.000 0.096 -4.666 3.981
KB2 H26B H H 0.000 0.935 -4.744 3.337
KB2 H26A H H 0.000 0.401 -4.241 4.903
KB2 H26 H H 0.000 -0.302 -5.633 4.156
KB2 N17 N NR5 0.000 -1.935 0.773 1.673
KB2 N16 N NRD5 0.000 -2.657 1.571 2.378
KB2 N15 N NRD5 0.000 -3.488 2.201 1.624
KB2 C18 C CR15 0.000 -2.319 0.885 0.379
KB2 H18 H H 0.000 -1.914 0.345 -0.468
KB2 C14 C CR5 0.000 -3.310 1.806 0.359
KB2 C13 C CT 0.000 -4.068 2.287 -0.850
KB2 C30 C CH3 0.000 -3.093 2.914 -1.848
KB2 H30B H H 0.000 -2.599 3.734 -1.394
KB2 H30A H H 0.000 -2.377 2.192 -2.146
KB2 H30 H H 0.000 -3.625 3.253 -2.700
KB2 C27 C CH1 0.000 -5.102 3.332 -0.423
KB2 H27 H H 0.000 -5.715 3.617 -1.289
KB2 C29 C CH3 0.000 -4.382 4.568 0.121
KB2 H29B H H 0.000 -5.096 5.292 0.417
KB2 H29A H H 0.000 -3.791 4.295 0.957
KB2 H29 H H 0.000 -3.759 4.976 -0.633
KB2 C28 C CH3 0.000 -6.000 2.743 0.667
KB2 H28B H H 0.000 -6.717 3.465 0.964
KB2 H28A H H 0.000 -6.498 1.887 0.291
KB2 H28 H H 0.000 -5.410 2.468 1.502
KB2 N12 N NH1 0.000 -4.753 1.152 -1.483
KB2 HN12 H H 0.000 -4.713 0.200 -1.147
KB2 C11 C CH2 0.000 -5.505 1.584 -2.669
KB2 H11 H H 0.000 -4.817 2.027 -3.393
KB2 H11A H H 0.000 -6.251 2.326 -2.376
KB2 C8 C CR6 0.000 -6.192 0.395 -3.289
KB2 C9 C CR16 0.000 -5.530 -0.350 -4.265
KB2 H9 H H 0.000 -4.529 -0.065 -4.564
KB2 C10 C CR16 0.000 -6.123 -1.428 -4.845
KB2 H10 H H 0.000 -5.596 -1.995 -5.603
KB2 C3 C CR66 0.000 -7.421 -1.804 -4.460
KB2 N2 N NRD6 0.000 -8.028 -2.859 -5.013
KB2 C7 C CR16 0.000 -7.450 0.063 -2.890
KB2 H7 H H 0.000 -7.954 0.649 -2.132
KB2 C4 C CR66 0.000 -8.092 -1.045 -3.468
KB2 C5 C CR16 0.000 -9.392 -1.422 -3.083
KB2 H5 H H 0.000 -9.933 -0.864 -2.329
KB2 C6 C CR16 0.000 -9.952 -2.511 -3.687
KB2 H6 H H 0.000 -10.951 -2.828 -3.414
KB2 C1 C CR16 0.000 -9.238 -3.213 -4.655
KB2 H1 H H 0.000 -9.696 -4.075 -5.126
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
KB2 O21 n/a C20 START
KB2 C20 O21 C19 .
KB2 C22 C20 H22 .
KB2 H22B C22 . .
KB2 H22A C22 . .
KB2 H22 C22 . .
KB2 C19 C20 N17 .
KB2 H19 C19 . .
KB2 C23 C19 C24 .
KB2 H23 C23 . .
KB2 H23A C23 . .
KB2 C24 C23 C25 .
KB2 H24 C24 . .
KB2 H24A C24 . .
KB2 C25 C24 C26 .
KB2 H25 C25 . .
KB2 H25A C25 . .
KB2 C26 C25 H26 .
KB2 H26B C26 . .
KB2 H26A C26 . .
KB2 H26 C26 . .
KB2 N17 C19 C18 .
KB2 N16 N17 N15 .
KB2 N15 N16 . .
KB2 C18 N17 C14 .
KB2 H18 C18 . .
KB2 C14 C18 C13 .
KB2 C13 C14 N12 .
KB2 C30 C13 H30 .
KB2 H30B C30 . .
KB2 H30A C30 . .
KB2 H30 C30 . .
KB2 C27 C13 C28 .
KB2 H27 C27 . .
KB2 C29 C27 H29 .
KB2 H29B C29 . .
KB2 H29A C29 . .
KB2 H29 C29 . .
KB2 C28 C27 H28 .
KB2 H28B C28 . .
KB2 H28A C28 . .
KB2 H28 C28 . .
KB2 N12 C13 C11 .
KB2 HN12 N12 . .
KB2 C11 N12 C8 .
KB2 H11 C11 . .
KB2 H11A C11 . .
KB2 C8 C11 C7 .
KB2 C9 C8 C10 .
KB2 H9 C9 . .
KB2 C10 C9 C3 .
KB2 H10 C10 . .
KB2 C3 C10 N2 .
KB2 N2 C3 . .
KB2 C7 C8 C4 .
KB2 H7 C7 . .
KB2 C4 C7 C5 .
KB2 C5 C4 C6 .
KB2 H5 C5 . .
KB2 C6 C5 C1 .
KB2 H6 C6 . .
KB2 C1 C6 H1 .
KB2 H1 C1 . END
KB2 C1 N2 . ADD
KB2 C3 C4 . ADD
KB2 C14 N15 . 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
KB2 C1 C6 double 1.390 0.020
KB2 C1 N2 single 1.337 0.020
KB2 H1 C1 single 1.083 0.020
KB2 N2 C3 double 1.350 0.020
KB2 C3 C4 single 1.490 0.020
KB2 C3 C10 single 1.390 0.020
KB2 C5 C4 double 1.390 0.020
KB2 C4 C7 single 1.390 0.020
KB2 C6 C5 single 1.390 0.020
KB2 H5 C5 single 1.083 0.020
KB2 H6 C6 single 1.083 0.020
KB2 C7 C8 double 1.390 0.020
KB2 H7 C7 single 1.083 0.020
KB2 C9 C8 single 1.390 0.020
KB2 C8 C11 single 1.511 0.020
KB2 C10 C9 double 1.390 0.020
KB2 H9 C9 single 1.083 0.020
KB2 H10 C10 single 1.083 0.020
KB2 C11 N12 single 1.450 0.020
KB2 H11 C11 single 1.092 0.020
KB2 H11A C11 single 1.092 0.020
KB2 N12 C13 single 1.450 0.020
KB2 HN12 N12 single 1.010 0.020
KB2 C27 C13 single 1.524 0.020
KB2 C13 C14 single 1.500 0.020
KB2 C30 C13 single 1.524 0.020
KB2 C14 N15 single 1.350 0.020
KB2 C14 C18 double 1.387 0.020
KB2 N15 N16 double 1.404 0.020
KB2 N16 N17 single 1.402 0.020
KB2 C18 N17 single 1.337 0.020
KB2 N17 C19 single 1.485 0.020
KB2 H18 C18 single 1.083 0.020
KB2 C23 C19 single 1.524 0.020
KB2 C19 C20 single 1.500 0.020
KB2 H19 C19 single 1.099 0.020
KB2 C20 O21 double 1.220 0.020
KB2 C22 C20 single 1.500 0.020
KB2 H22 C22 single 1.059 0.020
KB2 H22A C22 single 1.059 0.020
KB2 H22B C22 single 1.059 0.020
KB2 C24 C23 single 1.524 0.020
KB2 H23 C23 single 1.092 0.020
KB2 H23A C23 single 1.092 0.020
KB2 C25 C24 single 1.524 0.020
KB2 H24 C24 single 1.092 0.020
KB2 H24A C24 single 1.092 0.020
KB2 C26 C25 single 1.513 0.020
KB2 H25 C25 single 1.092 0.020
KB2 H25A C25 single 1.092 0.020
KB2 H26 C26 single 1.059 0.020
KB2 H26A C26 single 1.059 0.020
KB2 H26B C26 single 1.059 0.020
KB2 C28 C27 single 1.524 0.020
KB2 C29 C27 single 1.524 0.020
KB2 H27 C27 single 1.099 0.020
KB2 H28 C28 single 1.059 0.020
KB2 H28A C28 single 1.059 0.020
KB2 H28B C28 single 1.059 0.020
KB2 H29 C29 single 1.059 0.020
KB2 H29A C29 single 1.059 0.020
KB2 H29B C29 single 1.059 0.020
KB2 H30 C30 single 1.059 0.020
KB2 H30A C30 single 1.059 0.020
KB2 H30B C30 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
KB2 O21 C20 C22 123.000 3.000
KB2 O21 C20 C19 120.500 3.000
KB2 C22 C20 C19 120.000 3.000
KB2 C20 C22 H22B 109.470 3.000
KB2 C20 C22 H22A 109.470 3.000
KB2 C20 C22 H22 109.470 3.000
KB2 H22B C22 H22A 109.470 3.000
KB2 H22B C22 H22 109.470 3.000
KB2 H22A C22 H22 109.470 3.000
KB2 C20 C19 H19 108.810 3.000
KB2 C20 C19 C23 109.470 3.000
KB2 C20 C19 N17 109.500 3.000
KB2 H19 C19 C23 108.340 3.000
KB2 H19 C19 N17 109.470 3.000
KB2 C23 C19 N17 109.470 3.000
KB2 C19 C23 H23 109.470 3.000
KB2 C19 C23 H23A 109.470 3.000
KB2 C19 C23 C24 111.000 3.000
KB2 H23 C23 H23A 107.900 3.000
KB2 H23 C23 C24 109.470 3.000
KB2 H23A C23 C24 109.470 3.000
KB2 C23 C24 H24 109.470 3.000
KB2 C23 C24 H24A 109.470 3.000
KB2 C23 C24 C25 111.000 3.000
KB2 H24 C24 H24A 107.900 3.000
KB2 H24 C24 C25 109.470 3.000
KB2 H24A C24 C25 109.470 3.000
KB2 C24 C25 H25 109.470 3.000
KB2 C24 C25 H25A 109.470 3.000
KB2 C24 C25 C26 111.000 3.000
KB2 H25 C25 H25A 107.900 3.000
KB2 H25 C25 C26 109.470 3.000
KB2 H25A C25 C26 109.470 3.000
KB2 C25 C26 H26B 109.470 3.000
KB2 C25 C26 H26A 109.470 3.000
KB2 C25 C26 H26 109.470 3.000
KB2 H26B C26 H26A 109.470 3.000
KB2 H26B C26 H26 109.470 3.000
KB2 H26A C26 H26 109.470 3.000
KB2 C19 N17 N16 108.000 3.000
KB2 C19 N17 C18 126.000 3.000
KB2 N16 N17 C18 108.000 3.000
KB2 N17 N16 N15 108.000 3.000
KB2 N16 N15 C14 108.000 3.000
KB2 N17 C18 H18 126.000 3.000
KB2 N17 C18 C14 108.000 3.000
KB2 H18 C18 C14 126.000 3.000
KB2 C18 C14 C13 108.000 3.000
KB2 C18 C14 N15 108.000 3.000
KB2 C13 C14 N15 108.000 3.000
KB2 C14 C13 C30 109.470 3.000
KB2 C14 C13 C27 109.470 3.000
KB2 C14 C13 N12 109.500 3.000
KB2 C30 C13 C27 111.000 3.000
KB2 C30 C13 N12 110.000 3.000
KB2 C27 C13 N12 110.000 3.000
KB2 C13 C30 H30B 109.470 3.000
KB2 C13 C30 H30A 109.470 3.000
KB2 C13 C30 H30 109.470 3.000
KB2 H30B C30 H30A 109.470 3.000
KB2 H30B C30 H30 109.470 3.000
KB2 H30A C30 H30 109.470 3.000
KB2 C13 C27 H27 108.340 3.000
KB2 C13 C27 C29 111.000 3.000
KB2 C13 C27 C28 111.000 3.000
KB2 H27 C27 C29 108.340 3.000
KB2 H27 C27 C28 108.340 3.000
KB2 C29 C27 C28 111.000 3.000
KB2 C27 C29 H29B 109.470 3.000
KB2 C27 C29 H29A 109.470 3.000
KB2 C27 C29 H29 109.470 3.000
KB2 H29B C29 H29A 109.470 3.000
KB2 H29B C29 H29 109.470 3.000
KB2 H29A C29 H29 109.470 3.000
KB2 C27 C28 H28B 109.470 3.000
KB2 C27 C28 H28A 109.470 3.000
KB2 C27 C28 H28 109.470 3.000
KB2 H28B C28 H28A 109.470 3.000
KB2 H28B C28 H28 109.470 3.000
KB2 H28A C28 H28 109.470 3.000
KB2 C13 N12 HN12 118.500 3.000
KB2 C13 N12 C11 120.000 3.000
KB2 HN12 N12 C11 118.500 3.000
KB2 N12 C11 H11 109.470 3.000
KB2 N12 C11 H11A 109.470 3.000
KB2 N12 C11 C8 109.500 3.000
KB2 H11 C11 H11A 107.900 3.000
KB2 H11 C11 C8 109.470 3.000
KB2 H11A C11 C8 109.470 3.000
KB2 C11 C8 C9 120.000 3.000
KB2 C11 C8 C7 120.000 3.000
KB2 C9 C8 C7 120.000 3.000
KB2 C8 C9 H9 120.000 3.000
KB2 C8 C9 C10 120.000 3.000
KB2 H9 C9 C10 120.000 3.000
KB2 C9 C10 H10 120.000 3.000
KB2 C9 C10 C3 120.000 3.000
KB2 H10 C10 C3 120.000 3.000
KB2 C10 C3 N2 120.000 3.000
KB2 C10 C3 C4 120.000 3.000
KB2 N2 C3 C4 120.000 3.000
KB2 C3 N2 C1 120.000 3.000
KB2 C8 C7 H7 120.000 3.000
KB2 C8 C7 C4 120.000 3.000
KB2 H7 C7 C4 120.000 3.000
KB2 C7 C4 C5 120.000 3.000
KB2 C7 C4 C3 120.000 3.000
KB2 C5 C4 C3 120.000 3.000
KB2 C4 C5 H5 120.000 3.000
KB2 C4 C5 C6 120.000 3.000
KB2 H5 C5 C6 120.000 3.000
KB2 C5 C6 H6 120.000 3.000
KB2 C5 C6 C1 120.000 3.000
KB2 H6 C6 C1 120.000 3.000
KB2 C6 C1 H1 120.000 3.000
KB2 C6 C1 N2 120.000 3.000
KB2 H1 C1 N2 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
KB2 var_1 O21 C20 C22 H22 179.985 20.000 1
KB2 var_2 O21 C20 C19 N17 -24.994 20.000 3
KB2 var_3 C20 C19 C23 C24 64.969 20.000 3
KB2 var_4 C19 C23 C24 C25 -179.986 20.000 3
KB2 var_5 C23 C24 C25 C26 180.000 20.000 3
KB2 var_6 C24 C25 C26 H26 -179.998 20.000 3
KB2 var_7 C20 C19 N17 C18 35.291 20.000 1
KB2 CONST_1 C19 N17 N16 N15 180.000 0.000 0
KB2 CONST_2 N17 N16 N15 C14 0.000 0.000 0
KB2 CONST_3 C19 N17 C18 C14 180.000 0.000 0
KB2 CONST_4 N17 C18 C14 C13 180.000 0.000 0
KB2 CONST_5 C18 C14 N15 N16 0.000 0.000 0
KB2 var_8 C18 C14 C13 N12 59.998 20.000 1
KB2 var_9 C14 C13 C30 H30 179.993 20.000 1
KB2 var_10 C14 C13 C27 C28 -54.997 20.000 1
KB2 var_11 C13 C27 C29 H29 59.977 20.000 3
KB2 var_12 C13 C27 C28 H28 60.020 20.000 3
KB2 var_13 C14 C13 N12 C11 -179.987 20.000 1
KB2 var_14 C13 N12 C11 C8 -179.981 20.000 3
KB2 var_15 N12 C11 C8 C7 89.985 20.000 2
KB2 CONST_6 C11 C8 C9 C10 180.000 0.000 0
KB2 CONST_7 C8 C9 C10 C3 0.000 0.000 0
KB2 CONST_8 C9 C10 C3 N2 180.000 0.000 0
KB2 CONST_9 C10 C3 C4 C7 0.000 0.000 0
KB2 CONST_10 C10 C3 N2 C1 180.000 0.000 0
KB2 CONST_11 C11 C8 C7 C4 180.000 0.000 0
KB2 CONST_12 C8 C7 C4 C5 180.000 0.000 0
KB2 CONST_13 C7 C4 C5 C6 180.000 0.000 0
KB2 CONST_14 C4 C5 C6 C1 0.000 0.000 0
KB2 CONST_15 C5 C6 C1 N2 0.000 0.000 0
KB2 CONST_16 C6 C1 N2 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
KB2 chir_01 C13 N12 C14 C27 positiv
KB2 chir_02 C19 N17 C20 C23 positiv
KB2 chir_03 C27 C13 C28 C29 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
KB2 plan-1 C1 0.020
KB2 plan-1 N2 0.020
KB2 plan-1 C6 0.020
KB2 plan-1 H1 0.020
KB2 plan-1 C5 0.020
KB2 plan-1 C3 0.020
KB2 plan-1 C4 0.020
KB2 plan-1 C10 0.020
KB2 plan-1 C7 0.020
KB2 plan-1 C8 0.020
KB2 plan-1 C9 0.020
KB2 plan-1 H5 0.020
KB2 plan-1 H6 0.020
KB2 plan-1 H7 0.020
KB2 plan-1 C11 0.020
KB2 plan-1 H9 0.020
KB2 plan-1 H10 0.020
KB2 plan-2 N12 0.020
KB2 plan-2 C11 0.020
KB2 plan-2 C13 0.020
KB2 plan-2 HN12 0.020
KB2 plan-3 C14 0.020
KB2 plan-3 C13 0.020
KB2 plan-3 N15 0.020
KB2 plan-3 C18 0.020
KB2 plan-3 N16 0.020
KB2 plan-3 N17 0.020
KB2 plan-3 C19 0.020
KB2 plan-3 H18 0.020
KB2 plan-4 C20 0.020
KB2 plan-4 C19 0.020
KB2 plan-4 O21 0.020
KB2 plan-4 C22 0.020
# ------------------------------------------------------
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