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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
N76 N76 '3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YL' non-polymer 50 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_N76
#
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
N76 O25 O OS 0.000 0.000 0.000 0.000
N76 S23 S ST 0.000 -0.409 0.043 -1.360
N76 O24 O OS 0.000 -0.377 1.195 -2.191
N76 N26 N NH2 0.000 0.501 -1.099 -2.139
N76 H262 H H 0.000 0.069 -1.938 -2.523
N76 H261 H H 0.000 1.507 -0.981 -2.248
N76 C20 C CR6 0.000 -2.080 -0.512 -1.375
N76 C21 C CR16 0.000 -2.915 -0.159 -2.417
N76 H21 H H 0.000 -2.543 0.461 -3.223
N76 C22 C CR6 0.000 -4.231 -0.602 -2.431
N76 C17 C CR16 0.000 -4.706 -1.392 -1.392
N76 H17 H H 0.000 -5.733 -1.736 -1.398
N76 C18 C CR16 0.000 -3.868 -1.736 -0.351
N76 H18 H H 0.000 -4.238 -2.351 0.461
N76 C19 C CR16 0.000 -2.556 -1.298 -0.342
N76 H19 H H 0.000 -1.901 -1.571 0.476
N76 N2 N NH1 0.000 -5.077 -0.251 -3.487
N76 HN21 H H 0.000 -4.708 -0.164 -4.423
N76 C2 C CR6 0.000 -6.423 -0.023 -3.250
N76 N3 N NRD6 0.000 -7.225 0.199 -4.279
N76 C4 C CR56 0.000 -8.520 0.421 -4.089
N76 N9 N NR15 0.000 -9.589 0.677 -4.911
N76 HN9 H H 0.000 -9.565 0.748 -5.948
N76 C8 C CR15 0.000 -10.690 0.820 -4.118
N76 H8 H H 0.000 -11.691 1.029 -4.476
N76 C5 C CR56 0.000 -9.032 0.419 -2.779
N76 N7 N NRD5 0.000 -10.362 0.668 -2.868
N76 C6 C CR6 0.000 -8.143 0.179 -1.719
N76 N1 N NRD6 0.000 -6.865 -0.038 -1.998
N76 O6 O O2 0.000 -8.584 0.166 -0.439
N76 C10 C CH2 0.000 -7.447 -0.102 0.385
N76 H101 H H 0.000 -6.699 0.680 0.239
N76 H102 H H 0.000 -7.019 -1.069 0.112
N76 C11 C CH1 0.000 -7.877 -0.130 1.854
N76 H11 H H 0.000 -8.630 -0.918 1.999
N76 C16 C CH2 0.000 -6.661 -0.417 2.736
N76 H161 H H 0.000 -5.913 0.365 2.590
N76 H162 H H 0.000 -6.233 -1.384 2.462
N76 C15 C CH2 0.000 -7.092 -0.446 4.204
N76 H151 H H 0.000 -6.223 -0.652 4.834
N76 H152 H H 0.000 -7.838 -1.230 4.348
N76 C14 C CH2 0.000 -7.691 0.908 4.586
N76 H141 H H 0.000 -6.943 1.690 4.443
N76 H142 H H 0.000 -7.997 0.887 5.635
N76 C13 C CH2 0.000 -8.908 1.195 3.704
N76 H131 H H 0.000 -9.335 2.161 3.978
N76 H132 H H 0.000 -9.656 0.413 3.850
N76 C12 C CH2 0.000 -8.477 1.223 2.236
N76 H122 H H 0.000 -7.731 2.007 2.091
N76 H121 H H 0.000 -9.346 1.428 1.607
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
N76 O25 n/a S23 START
N76 S23 O25 C20 .
N76 O24 S23 . .
N76 N26 S23 H261 .
N76 H262 N26 . .
N76 H261 N26 . .
N76 C20 S23 C21 .
N76 C21 C20 C22 .
N76 H21 C21 . .
N76 C22 C21 N2 .
N76 C17 C22 C18 .
N76 H17 C17 . .
N76 C18 C17 C19 .
N76 H18 C18 . .
N76 C19 C18 H19 .
N76 H19 C19 . .
N76 N2 C22 C2 .
N76 HN21 N2 . .
N76 C2 N2 N3 .
N76 N3 C2 C4 .
N76 C4 N3 C5 .
N76 N9 C4 C8 .
N76 HN9 N9 . .
N76 C8 N9 H8 .
N76 H8 C8 . .
N76 C5 C4 C6 .
N76 N7 C5 . .
N76 C6 C5 O6 .
N76 N1 C6 . .
N76 O6 C6 C10 .
N76 C10 O6 C11 .
N76 H101 C10 . .
N76 H102 C10 . .
N76 C11 C10 C16 .
N76 H11 C11 . .
N76 C16 C11 C15 .
N76 H161 C16 . .
N76 H162 C16 . .
N76 C15 C16 C14 .
N76 H151 C15 . .
N76 H152 C15 . .
N76 C14 C15 C13 .
N76 H141 C14 . .
N76 H142 C14 . .
N76 C13 C14 C12 .
N76 H131 C13 . .
N76 H132 C13 . .
N76 C12 C13 H121 .
N76 H122 C12 . .
N76 H121 C12 . END
N76 C2 N1 . ADD
N76 C8 N7 . ADD
N76 C11 C12 . ADD
N76 C19 C20 . 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
N76 C2 N2 single 1.350 0.020
N76 C2 N1 double 1.350 0.020
N76 N3 C2 single 1.350 0.020
N76 C8 N7 double 1.350 0.020
N76 C8 N9 single 1.350 0.020
N76 H8 C8 single 1.083 0.020
N76 C11 C10 single 1.524 0.020
N76 C10 O6 single 1.426 0.020
N76 H101 C10 single 1.092 0.020
N76 H102 C10 single 1.092 0.020
N76 C11 C12 single 1.524 0.020
N76 C16 C11 single 1.524 0.020
N76 H11 C11 single 1.099 0.020
N76 C12 C13 single 1.524 0.020
N76 H121 C12 single 1.092 0.020
N76 H122 C12 single 1.092 0.020
N76 C13 C14 single 1.524 0.020
N76 H131 C13 single 1.092 0.020
N76 H132 C13 single 1.092 0.020
N76 C14 C15 single 1.524 0.020
N76 H141 C14 single 1.092 0.020
N76 H142 C14 single 1.092 0.020
N76 C15 C16 single 1.524 0.020
N76 H151 C15 single 1.092 0.020
N76 H152 C15 single 1.092 0.020
N76 H161 C16 single 1.092 0.020
N76 H162 C16 single 1.092 0.020
N76 C19 C20 double 1.390 0.020
N76 C19 C18 single 1.390 0.020
N76 H19 C19 single 1.083 0.020
N76 C21 C20 single 1.390 0.020
N76 C20 S23 single 1.595 0.020
N76 N2 C22 single 1.350 0.020
N76 HN21 N2 single 1.010 0.020
N76 C22 C21 double 1.390 0.020
N76 H21 C21 single 1.083 0.020
N76 C17 C22 single 1.390 0.020
N76 N26 S23 single 1.600 0.020
N76 H261 N26 single 1.010 0.020
N76 H262 N26 single 1.010 0.020
N76 N1 C6 single 1.350 0.020
N76 O6 C6 single 1.370 0.020
N76 C6 C5 double 1.490 0.020
N76 N7 C5 single 1.350 0.020
N76 C5 C4 single 1.490 0.020
N76 N9 C4 single 1.340 0.020
N76 HN9 N9 single 1.040 0.020
N76 C4 N3 double 1.355 0.020
N76 C18 C17 double 1.390 0.020
N76 H17 C17 single 1.083 0.020
N76 H18 C18 single 1.083 0.020
N76 O24 S23 double 1.436 0.020
N76 S23 O25 double 1.436 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
N76 O25 S23 O24 109.500 3.000
N76 O25 S23 N26 109.500 3.000
N76 O25 S23 C20 109.500 3.000
N76 O24 S23 N26 109.500 3.000
N76 O24 S23 C20 109.500 3.000
N76 N26 S23 C20 109.500 3.000
N76 S23 N26 H262 120.000 3.000
N76 S23 N26 H261 120.000 3.000
N76 H262 N26 H261 120.000 3.000
N76 S23 C20 C21 120.000 3.000
N76 S23 C20 C19 120.000 3.000
N76 C21 C20 C19 120.000 3.000
N76 C20 C21 H21 120.000 3.000
N76 C20 C21 C22 120.000 3.000
N76 H21 C21 C22 120.000 3.000
N76 C21 C22 C17 120.000 3.000
N76 C21 C22 N2 120.000 3.000
N76 C17 C22 N2 120.000 3.000
N76 C22 C17 H17 120.000 3.000
N76 C22 C17 C18 120.000 3.000
N76 H17 C17 C18 120.000 3.000
N76 C17 C18 H18 120.000 3.000
N76 C17 C18 C19 120.000 3.000
N76 H18 C18 C19 120.000 3.000
N76 C18 C19 H19 120.000 3.000
N76 C18 C19 C20 120.000 3.000
N76 H19 C19 C20 120.000 3.000
N76 C22 N2 HN21 120.000 3.000
N76 C22 N2 C2 120.000 3.000
N76 HN21 N2 C2 120.000 3.000
N76 N2 C2 N3 120.000 3.000
N76 N2 C2 N1 120.000 3.000
N76 N3 C2 N1 120.000 3.000
N76 C2 N3 C4 120.000 3.000
N76 N3 C4 N9 132.000 3.000
N76 N3 C4 C5 120.000 3.000
N76 N9 C4 C5 108.000 3.000
N76 C4 N9 HN9 126.000 3.000
N76 C4 N9 C8 108.000 3.000
N76 HN9 N9 C8 126.000 3.000
N76 N9 C8 H8 126.000 3.000
N76 N9 C8 N7 108.000 3.000
N76 H8 C8 N7 126.000 3.000
N76 C4 C5 N7 108.000 3.000
N76 C4 C5 C6 120.000 3.000
N76 N7 C5 C6 132.000 3.000
N76 C5 N7 C8 108.000 3.000
N76 C5 C6 N1 120.000 3.000
N76 C5 C6 O6 120.000 3.000
N76 N1 C6 O6 120.000 3.000
N76 C6 N1 C2 120.000 3.000
N76 C6 O6 C10 120.000 3.000
N76 O6 C10 H101 109.470 3.000
N76 O6 C10 H102 109.470 3.000
N76 O6 C10 C11 109.470 3.000
N76 H101 C10 H102 107.900 3.000
N76 H101 C10 C11 109.470 3.000
N76 H102 C10 C11 109.470 3.000
N76 C10 C11 H11 108.340 3.000
N76 C10 C11 C16 109.470 3.000
N76 C10 C11 C12 109.470 3.000
N76 H11 C11 C16 108.340 3.000
N76 H11 C11 C12 108.340 3.000
N76 C16 C11 C12 109.470 3.000
N76 C11 C16 H161 109.470 3.000
N76 C11 C16 H162 109.470 3.000
N76 C11 C16 C15 111.000 3.000
N76 H161 C16 H162 107.900 3.000
N76 H161 C16 C15 109.470 3.000
N76 H162 C16 C15 109.470 3.000
N76 C16 C15 H151 109.470 3.000
N76 C16 C15 H152 109.470 3.000
N76 C16 C15 C14 111.000 3.000
N76 H151 C15 H152 107.900 3.000
N76 H151 C15 C14 109.470 3.000
N76 H152 C15 C14 109.470 3.000
N76 C15 C14 H141 109.470 3.000
N76 C15 C14 H142 109.470 3.000
N76 C15 C14 C13 111.000 3.000
N76 H141 C14 H142 107.900 3.000
N76 H141 C14 C13 109.470 3.000
N76 H142 C14 C13 109.470 3.000
N76 C14 C13 H131 109.470 3.000
N76 C14 C13 H132 109.470 3.000
N76 C14 C13 C12 111.000 3.000
N76 H131 C13 H132 107.900 3.000
N76 H131 C13 C12 109.470 3.000
N76 H132 C13 C12 109.470 3.000
N76 C13 C12 H122 109.470 3.000
N76 C13 C12 H121 109.470 3.000
N76 C13 C12 C11 111.000 3.000
N76 H122 C12 H121 107.900 3.000
N76 H122 C12 C11 109.470 3.000
N76 H121 C12 C11 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
N76 var_1 O25 S23 N26 H261 -67.377 20.000 1
N76 var_2 O25 S23 C20 C21 157.176 20.000 1
N76 CONST_1 S23 C20 C21 C22 180.000 0.000 0
N76 CONST_2 C20 C21 C22 N2 180.000 0.000 0
N76 CONST_3 C21 C22 C17 C18 0.000 0.000 0
N76 CONST_4 C22 C17 C18 C19 0.000 0.000 0
N76 CONST_5 C17 C18 C19 C20 0.000 0.000 0
N76 CONST_6 C18 C19 C20 S23 180.000 0.000 0
N76 var_3 C21 C22 N2 C2 -145.261 20.000 1
N76 var_4 C22 N2 C2 N3 -174.426 20.000 1
N76 CONST_7 N2 C2 N1 C6 180.000 0.000 0
N76 CONST_8 N2 C2 N3 C4 180.000 0.000 0
N76 CONST_9 C2 N3 C4 C5 0.000 0.000 0
N76 CONST_10 N3 C4 N9 C8 180.000 0.000 0
N76 CONST_11 C4 N9 C8 N7 0.000 0.000 0
N76 CONST_12 N9 C8 N7 C5 0.000 0.000 0
N76 CONST_13 N3 C4 C5 C6 0.000 0.000 0
N76 CONST_14 C4 C5 N7 C8 0.000 0.000 0
N76 CONST_15 C4 C5 C6 O6 180.000 0.000 0
N76 CONST_16 C5 C6 N1 C2 0.000 0.000 0
N76 var_5 C5 C6 O6 C10 179.991 20.000 1
N76 var_6 C6 O6 C10 C11 179.981 20.000 1
N76 var_7 O6 C10 C11 C16 179.999 20.000 3
N76 var_8 C10 C11 C12 C13 180.000 20.000 3
N76 var_9 C10 C11 C16 C15 180.000 20.000 3
N76 var_10 C11 C16 C15 C14 -60.000 20.000 3
N76 var_11 C16 C15 C14 C13 60.000 20.000 3
N76 var_12 C15 C14 C13 C12 -60.000 20.000 3
N76 var_13 C14 C13 C12 C11 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
N76 chir_01 C11 C10 C12 C16 positiv
N76 chir_02 S23 C20 N26 O24 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
N76 plan-1 C2 0.020
N76 plan-1 N2 0.020
N76 plan-1 N1 0.020
N76 plan-1 N3 0.020
N76 plan-1 C6 0.020
N76 plan-1 O6 0.020
N76 plan-1 C5 0.020
N76 plan-1 N7 0.020
N76 plan-1 C4 0.020
N76 plan-1 C8 0.020
N76 plan-1 N9 0.020
N76 plan-1 H8 0.020
N76 plan-1 HN9 0.020
N76 plan-1 HN21 0.020
N76 plan-2 C19 0.020
N76 plan-2 C20 0.020
N76 plan-2 C18 0.020
N76 plan-2 H19 0.020
N76 plan-2 C21 0.020
N76 plan-2 C22 0.020
N76 plan-2 C17 0.020
N76 plan-2 S23 0.020
N76 plan-2 H21 0.020
N76 plan-2 N2 0.020
N76 plan-2 H17 0.020
N76 plan-2 H18 0.020
N76 plan-2 HN21 0.020
N76 plan-3 N2 0.020
N76 plan-3 C2 0.020
N76 plan-3 C22 0.020
N76 plan-3 HN21 0.020
N76 plan-4 N26 0.020
N76 plan-4 S23 0.020
N76 plan-4 H261 0.020
N76 plan-4 H262 0.020
# ------------------------------------------------------
|
