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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
24X 24X '. ' non-polymer 63 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_24X
#
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
24X O4 O O 0.000 0.000 0.000 0.000
24X C10 C C 0.000 -0.730 0.776 0.610
24X N3 N NH1 0.000 -2.086 0.884 0.472
24X HN3 H H 0.000 -2.589 1.562 1.027
24X C11 C CH2 0.000 -2.830 0.027 -0.478
24X H111 H H 0.000 -2.172 -0.203 -1.318
24X H112 H H 0.000 -3.696 0.586 -0.837
24X C18 C CH1 0.000 -3.298 -1.277 0.178
24X H18 H H 0.000 -2.402 -1.794 0.550
24X C13 C CH3 0.000 -3.977 -2.213 -0.822
24X H133 H H 0.000 -3.331 -2.380 -1.645
24X H132 H H 0.000 -4.194 -3.137 -0.352
24X H131 H H 0.000 -4.877 -1.772 -1.165
24X C12 C CH3 0.000 -4.208 -1.027 1.383
24X H123 H H 0.000 -4.408 -1.945 1.873
24X H122 H H 0.000 -3.729 -0.366 2.058
24X H121 H H 0.000 -5.119 -0.597 1.056
24X C23 C CR6 0.000 -0.136 1.686 1.623
24X C21 C CR16 0.000 -0.778 2.874 1.906
24X H21 H H 0.000 -1.699 3.137 1.399
24X C17 C CR16 0.000 -0.222 3.730 2.857
24X H17 H H 0.000 -0.711 4.667 3.093
24X C26 C CR16 0.000 1.037 1.317 2.246
24X H26 H H 0.000 1.518 0.378 2.002
24X C29 C CR6 0.000 1.593 2.173 3.197
24X C9 C C 0.000 2.834 1.769 3.849
24X O1 O OC -0.500 2.938 0.525 3.943
24X O2 O OC -0.500 3.713 2.549 4.277
24X C8 C CR6 0.000 0.964 3.379 3.503
24X C27 C CR6 0.000 1.518 4.289 4.486
24X C30 C CR16 0.000 2.417 5.268 4.067
24X H30 H H 0.000 2.691 5.339 3.021
24X C15 C CR16 0.000 2.965 6.155 4.994
24X H15 H H 0.000 3.664 6.916 4.669
24X C24 C CR6 0.000 1.166 4.195 5.832
24X C22 C CR16 0.000 1.713 5.081 6.759
24X H22 H H 0.000 1.439 5.009 7.804
24X C19 C CR6 0.000 2.613 6.061 6.340
24X C20 C C1 0.000 3.185 6.986 7.306
24X H20 H H 0.000 3.423 7.983 6.976
24X C16 C C2 0.000 3.429 6.670 8.571
24X H162 H H 0.000 3.191 5.685 8.939
24X H161 H H 0.000 3.865 7.399 9.236
24X C7 C CH2 0.000 0.205 3.157 6.318
24X H71 H H 0.000 -0.505 2.950 5.514
24X H72 H H 0.000 -0.330 3.567 7.177
24X N2 N NH1 0.000 0.869 1.939 6.701
24X HN2 H H 0.000 1.877 1.909 6.645
24X C6 C CR6 0.000 0.205 0.803 7.142
24X N1 N NRD6 0.000 0.919 -0.311 7.485
24X C5 C CR16 0.000 -1.191 0.839 7.220
24X H5 H H 0.000 -1.735 1.734 6.942
24X C4 C CR16 0.000 -1.871 -0.292 7.661
24X H4 H H 0.000 -2.952 -0.284 7.728
24X C3 C CR6 0.000 -1.158 -1.431 8.015
24X C2 C CR16 0.000 0.224 -1.390 7.909
24X H2 H H 0.000 0.782 -2.278 8.183
24X C14 C C 0.000 -1.837 -2.629 8.478
24X N5 N N 0.000 -1.101 -3.673 8.797
24X HN5 H H 0.000 -1.505 -4.491 9.109
24X N4 N NH2 0.000 -3.217 -2.750 8.611
24X HN42 H H 0.000 -3.840 -1.974 8.380
24X HN41 H H 0.000 -3.640 -3.619 8.943
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
24X O4 n/a C10 START
24X C10 O4 C23 .
24X N3 C10 C11 .
24X HN3 N3 . .
24X C11 N3 C18 .
24X H111 C11 . .
24X H112 C11 . .
24X C18 C11 C12 .
24X H18 C18 . .
24X C13 C18 H131 .
24X H133 C13 . .
24X H132 C13 . .
24X H131 C13 . .
24X C12 C18 H121 .
24X H123 C12 . .
24X H122 C12 . .
24X H121 C12 . .
24X C23 C10 C26 .
24X C21 C23 C17 .
24X H21 C21 . .
24X C17 C21 H17 .
24X H17 C17 . .
24X C26 C23 C29 .
24X H26 C26 . .
24X C29 C26 C8 .
24X C9 C29 O2 .
24X O1 C9 . .
24X O2 C9 . .
24X C8 C29 C27 .
24X C27 C8 C24 .
24X C30 C27 C15 .
24X H30 C30 . .
24X C15 C30 H15 .
24X H15 C15 . .
24X C24 C27 C7 .
24X C22 C24 C19 .
24X H22 C22 . .
24X C19 C22 C20 .
24X C20 C19 C16 .
24X H20 C20 . .
24X C16 C20 H161 .
24X H162 C16 . .
24X H161 C16 . .
24X C7 C24 N2 .
24X H71 C7 . .
24X H72 C7 . .
24X N2 C7 C6 .
24X HN2 N2 . .
24X C6 N2 C5 .
24X N1 C6 . .
24X C5 C6 C4 .
24X H5 C5 . .
24X C4 C5 C3 .
24X H4 C4 . .
24X C3 C4 C14 .
24X C2 C3 H2 .
24X H2 C2 . .
24X C14 C3 N4 .
24X N5 C14 HN5 .
24X HN5 N5 . .
24X N4 C14 HN41 .
24X HN42 N4 . .
24X HN41 N4 . END
24X N1 C2 . ADD
24X C8 C17 . ADD
24X C15 C19 . 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
24X N1 C2 single 1.337 0.020
24X N1 C6 double 1.350 0.020
24X C2 C3 double 1.390 0.020
24X H2 C2 single 1.083 0.020
24X C14 C3 single 1.500 0.020
24X C3 C4 single 1.390 0.020
24X C4 C5 double 1.390 0.020
24X H4 C4 single 1.083 0.020
24X C5 C6 single 1.390 0.020
24X H5 C5 single 1.083 0.020
24X C6 N2 single 1.350 0.020
24X N2 C7 single 1.450 0.020
24X H71 C7 single 1.092 0.020
24X H72 C7 single 1.092 0.020
24X C7 C24 single 1.511 0.020
24X HN2 N2 single 1.010 0.020
24X C27 C8 single 1.487 0.020
24X C8 C17 double 1.390 0.020
24X C8 C29 single 1.487 0.020
24X H17 C17 single 1.083 0.020
24X C17 C21 single 1.390 0.020
24X H21 C21 single 1.083 0.020
24X C21 C23 double 1.390 0.020
24X C26 C23 single 1.390 0.020
24X C23 C10 single 1.500 0.020
24X H26 C26 single 1.083 0.020
24X C29 C26 double 1.390 0.020
24X C9 C29 single 1.500 0.020
24X O2 C9 deloc 1.250 0.020
24X O1 C9 deloc 1.250 0.020
24X C10 O4 double 1.220 0.020
24X N3 C10 single 1.330 0.020
24X HN3 N3 single 1.010 0.020
24X C11 N3 single 1.450 0.020
24X H111 C11 single 1.092 0.020
24X H112 C11 single 1.092 0.020
24X C18 C11 single 1.524 0.020
24X H18 C18 single 1.099 0.020
24X C12 C18 single 1.524 0.020
24X C13 C18 single 1.524 0.020
24X H121 C12 single 1.059 0.020
24X H122 C12 single 1.059 0.020
24X H123 C12 single 1.059 0.020
24X H131 C13 single 1.059 0.020
24X H132 C13 single 1.059 0.020
24X H133 C13 single 1.059 0.020
24X N4 C14 single 1.332 0.020
24X N5 C14 double 1.260 0.020
24X HN41 N4 single 1.010 0.020
24X HN42 N4 single 1.010 0.020
24X HN5 N5 single 0.954 0.020
24X C15 C19 single 1.390 0.020
24X H15 C15 single 1.083 0.020
24X C15 C30 double 1.390 0.020
24X C19 C22 double 1.390 0.020
24X C20 C19 single 1.480 0.020
24X C22 C24 single 1.390 0.020
24X H22 C22 single 1.083 0.020
24X C24 C27 double 1.487 0.020
24X C30 C27 single 1.390 0.020
24X H30 C30 single 1.083 0.020
24X C16 C20 double 1.320 0.020
24X H161 C16 single 1.077 0.020
24X H162 C16 single 1.077 0.020
24X H20 C20 single 1.077 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
24X O4 C10 N3 123.000 3.000
24X O4 C10 C23 120.500 3.000
24X N3 C10 C23 120.000 3.000
24X C10 N3 HN3 120.000 3.000
24X C10 N3 C11 121.500 3.000
24X HN3 N3 C11 118.500 3.000
24X N3 C11 H111 109.470 3.000
24X N3 C11 H112 109.470 3.000
24X N3 C11 C18 110.000 3.000
24X H111 C11 H112 107.900 3.000
24X H111 C11 C18 109.470 3.000
24X H112 C11 C18 109.470 3.000
24X C11 C18 H18 108.340 3.000
24X C11 C18 C13 111.000 3.000
24X C11 C18 C12 111.000 3.000
24X H18 C18 C13 108.340 3.000
24X H18 C18 C12 108.340 3.000
24X C13 C18 C12 111.000 3.000
24X C18 C13 H133 109.470 3.000
24X C18 C13 H132 109.470 3.000
24X C18 C13 H131 109.470 3.000
24X H133 C13 H132 109.470 3.000
24X H133 C13 H131 109.470 3.000
24X H132 C13 H131 109.470 3.000
24X C18 C12 H123 109.470 3.000
24X C18 C12 H122 109.470 3.000
24X C18 C12 H121 109.470 3.000
24X H123 C12 H122 109.470 3.000
24X H123 C12 H121 109.470 3.000
24X H122 C12 H121 109.470 3.000
24X C10 C23 C21 120.000 3.000
24X C10 C23 C26 120.000 3.000
24X C21 C23 C26 120.000 3.000
24X C23 C21 H21 120.000 3.000
24X C23 C21 C17 120.000 3.000
24X H21 C21 C17 120.000 3.000
24X C21 C17 H17 120.000 3.000
24X C21 C17 C8 120.000 3.000
24X H17 C17 C8 120.000 3.000
24X C23 C26 H26 120.000 3.000
24X C23 C26 C29 120.000 3.000
24X H26 C26 C29 120.000 3.000
24X C26 C29 C9 120.000 3.000
24X C26 C29 C8 120.000 3.000
24X C9 C29 C8 120.000 3.000
24X C29 C9 O1 120.000 3.000
24X C29 C9 O2 120.000 3.000
24X O1 C9 O2 123.000 3.000
24X C29 C8 C27 120.000 3.000
24X C29 C8 C17 120.000 3.000
24X C27 C8 C17 120.000 3.000
24X C8 C27 C30 120.000 3.000
24X C8 C27 C24 120.000 3.000
24X C30 C27 C24 120.000 3.000
24X C27 C30 H30 120.000 3.000
24X C27 C30 C15 120.000 3.000
24X H30 C30 C15 120.000 3.000
24X C30 C15 H15 120.000 3.000
24X C30 C15 C19 120.000 3.000
24X H15 C15 C19 120.000 3.000
24X C27 C24 C22 120.000 3.000
24X C27 C24 C7 120.000 3.000
24X C22 C24 C7 120.000 3.000
24X C24 C22 H22 120.000 3.000
24X C24 C22 C19 120.000 3.000
24X H22 C22 C19 120.000 3.000
24X C22 C19 C20 120.000 3.000
24X C22 C19 C15 120.000 3.000
24X C20 C19 C15 120.000 3.000
24X C19 C20 H20 120.000 3.000
24X C19 C20 C16 120.000 3.000
24X H20 C20 C16 120.000 3.000
24X C20 C16 H162 120.000 3.000
24X C20 C16 H161 120.000 3.000
24X H162 C16 H161 120.000 3.000
24X C24 C7 H71 109.470 3.000
24X C24 C7 H72 109.470 3.000
24X C24 C7 N2 109.500 3.000
24X H71 C7 H72 107.900 3.000
24X H71 C7 N2 109.470 3.000
24X H72 C7 N2 109.470 3.000
24X C7 N2 HN2 118.500 3.000
24X C7 N2 C6 120.000 3.000
24X HN2 N2 C6 120.000 3.000
24X N2 C6 N1 120.000 3.000
24X N2 C6 C5 120.000 3.000
24X N1 C6 C5 120.000 3.000
24X C6 N1 C2 120.000 3.000
24X C6 C5 H5 120.000 3.000
24X C6 C5 C4 120.000 3.000
24X H5 C5 C4 120.000 3.000
24X C5 C4 H4 120.000 3.000
24X C5 C4 C3 120.000 3.000
24X H4 C4 C3 120.000 3.000
24X C4 C3 C2 120.000 3.000
24X C4 C3 C14 120.000 3.000
24X C2 C3 C14 120.000 3.000
24X C3 C2 H2 120.000 3.000
24X C3 C2 N1 120.000 3.000
24X H2 C2 N1 120.000 3.000
24X C3 C14 N5 120.000 3.000
24X C3 C14 N4 120.000 3.000
24X N5 C14 N4 120.000 3.000
24X C14 N5 HN5 120.000 3.000
24X C14 N4 HN42 120.000 3.000
24X C14 N4 HN41 120.000 3.000
24X HN42 N4 HN41 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
24X CONST_1 O4 C10 N3 C11 0.000 0.000 0
24X var_1 C10 N3 C11 C18 89.970 20.000 3
24X var_2 N3 C11 C18 C12 59.026 20.000 3
24X var_3 C11 C18 C13 H131 -65.769 20.000 3
24X var_4 C11 C18 C12 H121 66.925 20.000 3
24X var_5 O4 C10 C23 C26 -25.892 20.000 1
24X CONST_2 C10 C23 C21 C17 180.000 0.000 0
24X CONST_3 C23 C21 C17 C8 0.000 0.000 0
24X CONST_4 C10 C23 C26 C29 180.000 0.000 0
24X CONST_5 C23 C26 C29 C8 0.000 0.000 0
24X var_6 C26 C29 C9 O2 150.013 20.000 1
24X CONST_6 C26 C29 C8 C27 180.000 0.000 0
24X CONST_7 C29 C8 C17 C21 0.000 0.000 0
24X CONST_8 C29 C8 C27 C24 0.000 0.000 0
24X CONST_9 C8 C27 C30 C15 180.000 0.000 0
24X CONST_10 C27 C30 C15 C19 0.000 0.000 0
24X CONST_11 C30 C15 C19 C22 0.000 0.000 0
24X CONST_12 C8 C27 C24 C7 0.000 0.000 0
24X CONST_13 C27 C24 C22 C19 0.000 0.000 0
24X CONST_14 C24 C22 C19 C20 180.000 0.000 0
24X var_7 C22 C19 C20 C16 31.759 20.000 1
24X CONST_15 C19 C20 C16 H161 179.249 0.000 0
24X var_8 C27 C24 C7 N2 90.038 20.000 2
24X var_9 C24 C7 N2 C6 -177.684 20.000 3
24X var_10 C7 N2 C6 C5 0.042 20.000 1
24X CONST_16 N2 C6 N1 C2 180.000 0.000 0
24X CONST_17 C6 N1 C2 C3 0.000 0.000 0
24X CONST_18 N2 C6 C5 C4 180.000 0.000 0
24X CONST_19 C6 C5 C4 C3 0.000 0.000 0
24X CONST_20 C5 C4 C3 C14 180.000 0.000 0
24X CONST_21 C4 C3 C2 N1 0.000 0.000 0
24X var_11 C4 C3 C14 N4 -0.073 20.000 1
24X CONST_22 C3 C14 N5 HN5 180.000 0.000 0
24X CONST_23 C3 C14 N4 HN41 180.000 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
24X chir_01 C18 C11 C12 C13 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
24X plan-1 N1 0.020
24X plan-1 C2 0.020
24X plan-1 C6 0.020
24X plan-1 C3 0.020
24X plan-1 C4 0.020
24X plan-1 C5 0.020
24X plan-1 H2 0.020
24X plan-1 C14 0.020
24X plan-1 H4 0.020
24X plan-1 H5 0.020
24X plan-1 N2 0.020
24X plan-1 HN2 0.020
24X plan-2 N2 0.020
24X plan-2 C6 0.020
24X plan-2 C7 0.020
24X plan-2 HN2 0.020
24X plan-3 C8 0.020
24X plan-3 C17 0.020
24X plan-3 C29 0.020
24X plan-3 C27 0.020
24X plan-3 C21 0.020
24X plan-3 C23 0.020
24X plan-3 C26 0.020
24X plan-3 H17 0.020
24X plan-3 H21 0.020
24X plan-3 C10 0.020
24X plan-3 H26 0.020
24X plan-3 C9 0.020
24X plan-4 C9 0.020
24X plan-4 C29 0.020
24X plan-4 O2 0.020
24X plan-4 O1 0.020
24X plan-5 C10 0.020
24X plan-5 C23 0.020
24X plan-5 N3 0.020
24X plan-5 O4 0.020
24X plan-5 HN3 0.020
24X plan-6 N3 0.020
24X plan-6 C10 0.020
24X plan-6 C11 0.020
24X plan-6 HN3 0.020
24X plan-7 C14 0.020
24X plan-7 C3 0.020
24X plan-7 N4 0.020
24X plan-7 N5 0.020
24X plan-7 HN5 0.020
24X plan-7 HN42 0.020
24X plan-7 HN41 0.020
24X plan-8 N4 0.020
24X plan-8 C14 0.020
24X plan-8 HN41 0.020
24X plan-8 HN42 0.020
24X plan-9 C15 0.020
24X plan-9 C19 0.020
24X plan-9 C30 0.020
24X plan-9 H15 0.020
24X plan-9 C22 0.020
24X plan-9 C24 0.020
24X plan-9 C27 0.020
24X plan-9 C20 0.020
24X plan-9 H22 0.020
24X plan-9 C7 0.020
24X plan-9 C8 0.020
24X plan-9 H30 0.020
24X plan-9 H20 0.020
24X plan-10 C16 0.020
24X plan-10 C20 0.020
24X plan-10 H161 0.020
24X plan-10 H162 0.020
24X plan-10 C19 0.020
24X plan-10 H20 0.020
# ------------------------------------------------------
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