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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
KZL KZL '5-[(2-amino-1,1-dimethylethyl)amino]' non-polymer 53 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KZL
#
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
KZL O19 O O 0.000 0.000 0.000 0.000
KZL C18 C C 0.000 -0.135 -0.710 0.980
KZL N20 N NH2 0.000 0.852 -0.792 1.894
KZL HN2A H H 0.000 1.708 -0.265 1.770
KZL HN20 H H 0.000 0.744 -1.381 2.711
KZL C17 C CR6 0.000 -1.369 -1.474 1.166
KZL C12 C CR6 0.000 -2.456 -1.326 0.289
KZL N11 N NH1 0.000 -2.376 -0.448 -0.771
KZL HN11 H H 0.000 -1.650 -0.559 -1.465
KZL C5 C CR6 0.000 -3.297 0.597 -0.885
KZL C4 C CR16 0.000 -3.222 1.473 -1.959
KZL H4 H H 0.000 -2.450 1.348 -2.708
KZL C3 C CR6 0.000 -4.137 2.510 -2.072
KZL O9 O O2 0.000 -4.065 3.367 -3.124
KZL C10 C CH3 0.000 -5.039 4.412 -3.177
KZL H10B H H 0.000 -4.958 5.016 -2.311
KZL H10A H H 0.000 -4.873 5.006 -4.039
KZL H10 H H 0.000 -6.009 3.989 -3.222
KZL C2 C CR16 0.000 -5.125 2.670 -1.113
KZL H2 H H 0.000 -5.839 3.480 -1.201
KZL C6 C CR16 0.000 -4.287 0.758 0.075
KZL H6 H H 0.000 -4.346 0.074 0.913
KZL C1 C CR6 0.000 -5.200 1.794 -0.040
KZL O7 O O2 0.000 -6.167 1.955 0.903
KZL C8 C CH3 0.000 -7.070 3.048 0.724
KZL H8B H H 0.000 -7.585 2.934 -0.195
KZL H8A H H 0.000 -7.769 3.063 1.520
KZL H8 H H 0.000 -6.528 3.958 0.714
KZL C16 C CR56 0.000 -1.519 -2.418 2.277
KZL N21 N NRD5 0.000 -0.755 -2.812 3.268
KZL N22 N NRD5 0.000 -1.379 -3.687 3.976
KZL C23 C CR15 0.000 -2.570 -3.904 3.484
KZL H23 H H 0.000 -3.311 -4.591 3.876
KZL N15 N NR56 0.000 -2.708 -3.106 2.385
KZL C14 C CR6 0.000 -3.700 -2.891 1.473
KZL N13 N NRD6 0.000 -3.566 -2.041 0.482
KZL N24 N NH1 0.000 -4.873 -3.585 1.598
KZL HN24 H H 0.000 -5.028 -4.176 2.402
KZL C25 C CT 0.000 -5.905 -3.470 0.564
KZL C27 C CH3 0.000 -6.387 -2.020 0.483
KZL H27B H H 0.000 -7.225 -1.961 -0.162
KZL H27A H H 0.000 -6.662 -1.684 1.449
KZL H27 H H 0.000 -5.608 -1.409 0.106
KZL C28 C CH3 0.000 -5.322 -3.890 -0.787
KZL H28B H H 0.000 -6.042 -3.734 -1.548
KZL H28A H H 0.000 -4.459 -3.311 -0.996
KZL H28 H H 0.000 -5.058 -4.916 -0.756
KZL C26 C CH2 0.000 -7.083 -4.380 0.916
KZL H26 H H 0.000 -6.738 -5.415 0.972
KZL H26A H H 0.000 -7.851 -4.295 0.144
KZL N29 N NH2 0.000 -7.643 -3.978 2.213
KZL HN2B H H 0.000 -7.719 -4.650 2.968
KZL HN29 H H 0.000 -7.958 -3.027 2.361
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
KZL O19 n/a C18 START
KZL C18 O19 C17 .
KZL N20 C18 HN20 .
KZL HN2A N20 . .
KZL HN20 N20 . .
KZL C17 C18 C16 .
KZL C12 C17 N11 .
KZL N11 C12 C5 .
KZL HN11 N11 . .
KZL C5 N11 C6 .
KZL C4 C5 C3 .
KZL H4 C4 . .
KZL C3 C4 C2 .
KZL O9 C3 C10 .
KZL C10 O9 H10 .
KZL H10B C10 . .
KZL H10A C10 . .
KZL H10 C10 . .
KZL C2 C3 H2 .
KZL H2 C2 . .
KZL C6 C5 C1 .
KZL H6 C6 . .
KZL C1 C6 O7 .
KZL O7 C1 C8 .
KZL C8 O7 H8 .
KZL H8B C8 . .
KZL H8A C8 . .
KZL H8 C8 . .
KZL C16 C17 N21 .
KZL N21 C16 N22 .
KZL N22 N21 C23 .
KZL C23 N22 N15 .
KZL H23 C23 . .
KZL N15 C23 C14 .
KZL C14 N15 N24 .
KZL N13 C14 . .
KZL N24 C14 C25 .
KZL HN24 N24 . .
KZL C25 N24 C26 .
KZL C27 C25 H27 .
KZL H27B C27 . .
KZL H27A C27 . .
KZL H27 C27 . .
KZL C28 C25 H28 .
KZL H28B C28 . .
KZL H28A C28 . .
KZL H28 C28 . .
KZL C26 C25 N29 .
KZL H26 C26 . .
KZL H26A C26 . .
KZL N29 C26 HN29 .
KZL HN2B N29 . .
KZL HN29 N29 . END
KZL C1 C2 . ADD
KZL C12 N13 . ADD
KZL N15 C16 . 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
KZL C1 C2 double 1.390 0.020
KZL C1 C6 single 1.390 0.020
KZL O7 C1 single 1.370 0.020
KZL C2 C3 single 1.390 0.020
KZL C3 C4 double 1.390 0.020
KZL O9 C3 single 1.370 0.020
KZL C4 C5 single 1.390 0.020
KZL C6 C5 double 1.390 0.020
KZL C5 N11 single 1.350 0.020
KZL C8 O7 single 1.426 0.020
KZL C10 O9 single 1.426 0.020
KZL N11 C12 single 1.350 0.020
KZL C12 N13 single 1.350 0.020
KZL C12 C17 double 1.487 0.020
KZL N13 C14 double 1.350 0.020
KZL C14 N15 single 1.337 0.020
KZL N24 C14 single 1.350 0.020
KZL N15 C16 single 1.337 0.020
KZL N15 C23 single 1.337 0.020
KZL C16 C17 single 1.490 0.020
KZL N21 C16 double 1.350 0.020
KZL C17 C18 single 1.500 0.020
KZL C18 O19 double 1.220 0.020
KZL N20 C18 single 1.332 0.020
KZL N22 N21 single 1.404 0.020
KZL C23 N22 double 1.350 0.020
KZL C25 N24 single 1.450 0.020
KZL C26 C25 single 1.524 0.020
KZL C27 C25 single 1.524 0.020
KZL C28 C25 single 1.524 0.020
KZL N29 C26 single 1.450 0.020
KZL H2 C2 single 1.083 0.020
KZL H4 C4 single 1.083 0.020
KZL H6 C6 single 1.083 0.020
KZL H8 C8 single 1.059 0.020
KZL H8A C8 single 1.059 0.020
KZL H8B C8 single 1.059 0.020
KZL H10 C10 single 1.059 0.020
KZL H10A C10 single 1.059 0.020
KZL H10B C10 single 1.059 0.020
KZL HN11 N11 single 1.010 0.020
KZL HN20 N20 single 1.010 0.020
KZL HN2A N20 single 1.010 0.020
KZL H23 C23 single 1.083 0.020
KZL HN24 N24 single 1.010 0.020
KZL H26 C26 single 1.092 0.020
KZL H26A C26 single 1.092 0.020
KZL H27 C27 single 1.059 0.020
KZL H27A C27 single 1.059 0.020
KZL H27B C27 single 1.059 0.020
KZL H28 C28 single 1.059 0.020
KZL H28A C28 single 1.059 0.020
KZL H28B C28 single 1.059 0.020
KZL HN29 N29 single 1.010 0.020
KZL HN2B N29 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
KZL O19 C18 N20 123.000 3.000
KZL O19 C18 C17 120.500 3.000
KZL N20 C18 C17 120.000 3.000
KZL C18 N20 HN2A 120.000 3.000
KZL C18 N20 HN20 120.000 3.000
KZL HN2A N20 HN20 120.000 3.000
KZL C18 C17 C12 120.000 3.000
KZL C18 C17 C16 120.000 3.000
KZL C12 C17 C16 120.000 3.000
KZL C17 C12 N11 120.000 3.000
KZL C17 C12 N13 120.000 3.000
KZL N11 C12 N13 120.000 3.000
KZL C12 N11 HN11 120.000 3.000
KZL C12 N11 C5 120.000 3.000
KZL HN11 N11 C5 120.000 3.000
KZL N11 C5 C4 120.000 3.000
KZL N11 C5 C6 120.000 3.000
KZL C4 C5 C6 120.000 3.000
KZL C5 C4 H4 120.000 3.000
KZL C5 C4 C3 120.000 3.000
KZL H4 C4 C3 120.000 3.000
KZL C4 C3 O9 120.000 3.000
KZL C4 C3 C2 120.000 3.000
KZL O9 C3 C2 120.000 3.000
KZL C3 O9 C10 120.000 3.000
KZL O9 C10 H10B 109.470 3.000
KZL O9 C10 H10A 109.470 3.000
KZL O9 C10 H10 109.470 3.000
KZL H10B C10 H10A 109.470 3.000
KZL H10B C10 H10 109.470 3.000
KZL H10A C10 H10 109.470 3.000
KZL C3 C2 H2 120.000 3.000
KZL C3 C2 C1 120.000 3.000
KZL H2 C2 C1 120.000 3.000
KZL C5 C6 H6 120.000 3.000
KZL C5 C6 C1 120.000 3.000
KZL H6 C6 C1 120.000 3.000
KZL C6 C1 O7 120.000 3.000
KZL C6 C1 C2 120.000 3.000
KZL O7 C1 C2 120.000 3.000
KZL C1 O7 C8 120.000 3.000
KZL O7 C8 H8B 109.470 3.000
KZL O7 C8 H8A 109.470 3.000
KZL O7 C8 H8 109.470 3.000
KZL H8B C8 H8A 109.470 3.000
KZL H8B C8 H8 109.470 3.000
KZL H8A C8 H8 109.470 3.000
KZL C17 C16 N21 132.000 3.000
KZL C17 C16 N15 120.000 3.000
KZL N21 C16 N15 108.000 3.000
KZL C16 N21 N22 108.000 3.000
KZL N21 N22 C23 108.000 3.000
KZL N22 C23 H23 126.000 3.000
KZL N22 C23 N15 108.000 3.000
KZL H23 C23 N15 108.000 3.000
KZL C23 N15 C14 132.000 3.000
KZL C23 N15 C16 108.000 3.000
KZL C14 N15 C16 120.000 3.000
KZL N15 C14 N13 120.000 3.000
KZL N15 C14 N24 120.000 3.000
KZL N13 C14 N24 120.000 3.000
KZL C14 N13 C12 120.000 3.000
KZL C14 N24 HN24 120.000 3.000
KZL C14 N24 C25 120.000 3.000
KZL HN24 N24 C25 118.500 3.000
KZL N24 C25 C27 110.000 3.000
KZL N24 C25 C28 110.000 3.000
KZL N24 C25 C26 110.000 3.000
KZL C27 C25 C28 111.000 3.000
KZL C27 C25 C26 111.000 3.000
KZL C28 C25 C26 111.000 3.000
KZL C25 C27 H27B 109.470 3.000
KZL C25 C27 H27A 109.470 3.000
KZL C25 C27 H27 109.470 3.000
KZL H27B C27 H27A 109.470 3.000
KZL H27B C27 H27 109.470 3.000
KZL H27A C27 H27 109.470 3.000
KZL C25 C28 H28B 109.470 3.000
KZL C25 C28 H28A 109.470 3.000
KZL C25 C28 H28 109.470 3.000
KZL H28B C28 H28A 109.470 3.000
KZL H28B C28 H28 109.470 3.000
KZL H28A C28 H28 109.470 3.000
KZL C25 C26 H26 109.470 3.000
KZL C25 C26 H26A 109.470 3.000
KZL C25 C26 N29 109.500 3.000
KZL H26 C26 H26A 107.900 3.000
KZL H26 C26 N29 109.470 3.000
KZL H26A C26 N29 109.470 3.000
KZL C26 N29 HN2B 120.000 3.000
KZL C26 N29 HN29 120.000 3.000
KZL HN2B N29 HN29 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
KZL CONST_1 O19 C18 N20 HN20 180.000 0.000 0
KZL var_1 O19 C18 C17 C16 175.020 20.000 1
KZL CONST_2 C18 C17 C12 N11 0.000 0.000 0
KZL CONST_3 C17 C12 N13 C14 0.000 0.000 0
KZL var_2 C17 C12 N11 C5 -121.300 20.000 1
KZL var_3 C12 N11 C5 C6 0.566 20.000 1
KZL CONST_4 N11 C5 C4 C3 180.000 0.000 0
KZL CONST_5 C5 C4 C3 C2 0.000 0.000 0
KZL var_4 C4 C3 O9 C10 -179.973 20.000 1
KZL var_5 C3 O9 C10 H10 -60.048 20.000 1
KZL CONST_6 C4 C3 C2 C1 0.000 0.000 0
KZL CONST_7 N11 C5 C6 C1 180.000 0.000 0
KZL CONST_8 C5 C6 C1 O7 180.000 0.000 0
KZL CONST_9 C6 C1 C2 C3 0.000 0.000 0
KZL var_6 C6 C1 O7 C8 179.738 20.000 1
KZL var_7 C1 O7 C8 H8 -60.000 20.000 1
KZL CONST_10 C18 C17 C16 N21 0.000 0.000 0
KZL CONST_11 C17 C16 N21 N22 180.000 0.000 0
KZL CONST_12 C16 N21 N22 C23 0.000 0.000 0
KZL CONST_13 N21 N22 C23 N15 0.000 0.000 0
KZL CONST_14 N22 C23 N15 C14 180.000 0.000 0
KZL CONST_15 C23 N15 C16 C17 180.000 0.000 0
KZL CONST_16 C23 N15 C14 N24 0.000 0.000 0
KZL CONST_17 N15 C14 N13 C12 0.000 0.000 0
KZL var_8 N15 C14 N24 C25 -174.153 20.000 1
KZL var_9 C14 N24 C25 C26 177.868 20.000 1
KZL var_10 N24 C25 C27 H27 68.044 20.000 1
KZL var_11 N24 C25 C28 H28 64.488 20.000 1
KZL var_12 N24 C25 C26 N29 59.998 20.000 1
KZL var_13 C25 C26 N29 HN29 56.015 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
KZL chir_01 C25 N24 C26 C27 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
KZL plan-1 C1 0.020
KZL plan-1 C2 0.020
KZL plan-1 C6 0.020
KZL plan-1 O7 0.020
KZL plan-1 C3 0.020
KZL plan-1 C4 0.020
KZL plan-1 C5 0.020
KZL plan-1 H2 0.020
KZL plan-1 O9 0.020
KZL plan-1 H4 0.020
KZL plan-1 N11 0.020
KZL plan-1 H6 0.020
KZL plan-1 HN11 0.020
KZL plan-2 N11 0.020
KZL plan-2 C5 0.020
KZL plan-2 C12 0.020
KZL plan-2 HN11 0.020
KZL plan-3 C12 0.020
KZL plan-3 N11 0.020
KZL plan-3 N13 0.020
KZL plan-3 C17 0.020
KZL plan-3 C14 0.020
KZL plan-3 N15 0.020
KZL plan-3 N24 0.020
KZL plan-3 C16 0.020
KZL plan-3 C23 0.020
KZL plan-3 N21 0.020
KZL plan-3 N22 0.020
KZL plan-3 C18 0.020
KZL plan-3 H23 0.020
KZL plan-3 HN11 0.020
KZL plan-3 HN24 0.020
KZL plan-4 C18 0.020
KZL plan-4 C17 0.020
KZL plan-4 O19 0.020
KZL plan-4 N20 0.020
KZL plan-4 HN2A 0.020
KZL plan-4 HN20 0.020
KZL plan-5 N20 0.020
KZL plan-5 C18 0.020
KZL plan-5 HN20 0.020
KZL plan-5 HN2A 0.020
KZL plan-6 N24 0.020
KZL plan-6 C14 0.020
KZL plan-6 C25 0.020
KZL plan-6 HN24 0.020
KZL plan-7 N29 0.020
KZL plan-7 C26 0.020
KZL plan-7 HN29 0.020
KZL plan-7 HN2B 0.020
# ------------------------------------------------------
|
