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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
2A6 2A6 '2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE ' non-polymer 45 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2A6
#
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
2A6 H18 H H 0.000 0.000 0.007 0.007
2A6 C18 C CR16 0.000 -0.135 0.613 -0.880
2A6 C19 C CR16 0.000 0.965 1.101 -1.558
2A6 H19 H H 0.000 1.963 0.869 -1.207
2A6 C17 C CR6 0.000 -1.415 0.901 -1.336
2A6 C22 C CR16 0.000 -1.584 1.690 -2.467
2A6 H22 H H 0.000 -2.580 1.921 -2.823
2A6 C21 C CR16 0.000 -0.479 2.178 -3.137
2A6 H21 H H 0.000 -0.610 2.793 -4.020
2A6 C20 C CR16 0.000 0.793 1.884 -2.684
2A6 H20 H H 0.000 1.657 2.268 -3.212
2A6 N2 N NH1 0.000 -2.530 0.405 -0.655
2A6 H2 H H 0.000 -2.501 0.294 0.348
2A6 C2 C CR6 0.000 -3.677 0.067 -1.357
2A6 N3 N NRD6 0.000 -3.654 0.116 -2.677
2A6 C4 C CR56 0.000 -4.740 -0.205 -3.386
2A6 N9 N NRD5 0.000 -5.028 -0.253 -4.701
2A6 C8 C CR15 0.000 -6.263 -0.637 -4.869
2A6 H8 H H 0.000 -6.749 -0.759 -5.829
2A6 C5 C CR56 0.000 -5.902 -0.598 -2.699
2A6 N7 N NR15 0.000 -6.848 -0.860 -3.671
2A6 H7 H H 0.000 -7.828 -1.171 -3.512
2A6 C6 C CR6 0.000 -5.880 -0.629 -1.307
2A6 N1 N NRD6 0.000 -4.759 -0.296 -0.680
2A6 O6 O O2 0.000 -6.981 -0.998 -0.607
2A6 C10 C CH2 0.000 -6.632 -0.932 0.776
2A6 H101 H H 0.000 -6.335 0.089 1.027
2A6 H102 H H 0.000 -5.799 -1.611 0.973
2A6 C11 C CH1 0.000 -7.837 -1.338 1.627
2A6 H11 H H 0.000 -8.135 -2.365 1.373
2A6 C16 C CH2 0.000 -9.000 -0.386 1.350
2A6 H161 H H 0.000 -9.267 -0.435 0.292
2A6 H162 H H 0.000 -8.703 0.634 1.602
2A6 C15 C CH2 0.000 -10.205 -0.792 2.200
2A6 H151 H H 0.000 -10.502 -1.812 1.947
2A6 H152 H H 0.000 -11.037 -0.113 2.001
2A6 C14 C CH2 0.000 -9.831 -0.722 3.681
2A6 H141 H H 0.000 -10.692 -1.011 4.288
2A6 H142 H H 0.000 -9.537 0.299 3.933
2A6 C13 C CH2 0.000 -8.667 -1.673 3.959
2A6 H131 H H 0.000 -8.964 -2.693 3.708
2A6 H132 H H 0.000 -8.401 -1.622 5.017
2A6 C12 C CH2 0.000 -7.462 -1.266 3.108
2A6 H122 H H 0.000 -6.631 -1.945 3.308
2A6 H121 H H 0.000 -7.167 -0.246 3.361
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
2A6 H18 n/a C18 START
2A6 C18 H18 C17 .
2A6 C19 C18 H19 .
2A6 H19 C19 . .
2A6 C17 C18 N2 .
2A6 C22 C17 C21 .
2A6 H22 C22 . .
2A6 C21 C22 C20 .
2A6 H21 C21 . .
2A6 C20 C21 H20 .
2A6 H20 C20 . .
2A6 N2 C17 C2 .
2A6 H2 N2 . .
2A6 C2 N2 N3 .
2A6 N3 C2 C4 .
2A6 C4 N3 C5 .
2A6 N9 C4 C8 .
2A6 C8 N9 H8 .
2A6 H8 C8 . .
2A6 C5 C4 C6 .
2A6 N7 C5 H7 .
2A6 H7 N7 . .
2A6 C6 C5 O6 .
2A6 N1 C6 . .
2A6 O6 C6 C10 .
2A6 C10 O6 C11 .
2A6 H101 C10 . .
2A6 H102 C10 . .
2A6 C11 C10 C16 .
2A6 H11 C11 . .
2A6 C16 C11 C15 .
2A6 H161 C16 . .
2A6 H162 C16 . .
2A6 C15 C16 C14 .
2A6 H151 C15 . .
2A6 H152 C15 . .
2A6 C14 C15 C13 .
2A6 H141 C14 . .
2A6 H142 C14 . .
2A6 C13 C14 C12 .
2A6 H131 C13 . .
2A6 H132 C13 . .
2A6 C12 C13 H121 .
2A6 H122 C12 . .
2A6 H121 C12 . END
2A6 C2 N1 . ADD
2A6 C8 N7 . ADD
2A6 C11 C12 . ADD
2A6 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
2A6 C2 N1 double 1.350 0.020
2A6 N3 C2 single 1.350 0.020
2A6 C2 N2 single 1.350 0.020
2A6 C8 N7 single 1.350 0.020
2A6 C8 N9 double 1.350 0.020
2A6 H8 C8 single 1.083 0.020
2A6 C11 C10 single 1.524 0.020
2A6 C10 O6 single 1.426 0.020
2A6 H101 C10 single 1.092 0.020
2A6 H102 C10 single 1.092 0.020
2A6 C11 C12 single 1.524 0.020
2A6 C16 C11 single 1.524 0.020
2A6 H11 C11 single 1.099 0.020
2A6 C12 C13 single 1.524 0.020
2A6 H121 C12 single 1.092 0.020
2A6 H122 C12 single 1.092 0.020
2A6 C13 C14 single 1.524 0.020
2A6 H131 C13 single 1.092 0.020
2A6 H132 C13 single 1.092 0.020
2A6 C14 C15 single 1.524 0.020
2A6 H141 C14 single 1.092 0.020
2A6 H142 C14 single 1.092 0.020
2A6 C15 C16 single 1.524 0.020
2A6 H151 C15 single 1.092 0.020
2A6 H152 C15 single 1.092 0.020
2A6 H161 C16 single 1.092 0.020
2A6 H162 C16 single 1.092 0.020
2A6 C19 C20 double 1.390 0.020
2A6 C19 C18 single 1.390 0.020
2A6 H19 C19 single 1.083 0.020
2A6 C20 C21 single 1.390 0.020
2A6 H20 C20 single 1.083 0.020
2A6 C21 C22 double 1.390 0.020
2A6 H21 C21 single 1.083 0.020
2A6 C22 C17 single 1.390 0.020
2A6 H22 C22 single 1.083 0.020
2A6 N1 C6 single 1.350 0.020
2A6 O6 C6 single 1.370 0.020
2A6 C6 C5 double 1.490 0.020
2A6 N7 C5 single 1.340 0.020
2A6 C5 C4 single 1.490 0.020
2A6 H7 N7 single 1.040 0.020
2A6 N9 C4 single 1.350 0.020
2A6 C4 N3 double 1.355 0.020
2A6 N2 C17 single 1.350 0.020
2A6 H2 N2 single 1.010 0.020
2A6 C17 C18 double 1.390 0.020
2A6 C18 H18 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
2A6 H18 C18 C19 120.000 3.000
2A6 H18 C18 C17 120.000 3.000
2A6 C19 C18 C17 120.000 3.000
2A6 C18 C19 H19 120.000 3.000
2A6 C18 C19 C20 120.000 3.000
2A6 H19 C19 C20 120.000 3.000
2A6 C18 C17 C22 120.000 3.000
2A6 C18 C17 N2 120.000 3.000
2A6 C22 C17 N2 120.000 3.000
2A6 C17 C22 H22 120.000 3.000
2A6 C17 C22 C21 120.000 3.000
2A6 H22 C22 C21 120.000 3.000
2A6 C22 C21 H21 120.000 3.000
2A6 C22 C21 C20 120.000 3.000
2A6 H21 C21 C20 120.000 3.000
2A6 C21 C20 H20 120.000 3.000
2A6 C21 C20 C19 120.000 3.000
2A6 H20 C20 C19 120.000 3.000
2A6 C17 N2 H2 120.000 3.000
2A6 C17 N2 C2 120.000 3.000
2A6 H2 N2 C2 120.000 3.000
2A6 N2 C2 N3 120.000 3.000
2A6 N2 C2 N1 120.000 3.000
2A6 N3 C2 N1 120.000 3.000
2A6 C2 N3 C4 120.000 3.000
2A6 N3 C4 N9 120.000 3.000
2A6 N3 C4 C5 120.000 3.000
2A6 N9 C4 C5 108.000 3.000
2A6 C4 N9 C8 108.000 3.000
2A6 N9 C8 H8 126.000 3.000
2A6 N9 C8 N7 108.000 3.000
2A6 H8 C8 N7 126.000 3.000
2A6 C4 C5 N7 108.000 3.000
2A6 C4 C5 C6 120.000 3.000
2A6 N7 C5 C6 132.000 3.000
2A6 C5 N7 H7 126.000 3.000
2A6 C5 N7 C8 108.000 3.000
2A6 H7 N7 C8 126.000 3.000
2A6 C5 C6 N1 120.000 3.000
2A6 C5 C6 O6 120.000 3.000
2A6 N1 C6 O6 120.000 3.000
2A6 C6 N1 C2 120.000 3.000
2A6 C6 O6 C10 120.000 3.000
2A6 O6 C10 H101 109.470 3.000
2A6 O6 C10 H102 109.470 3.000
2A6 O6 C10 C11 109.470 3.000
2A6 H101 C10 H102 107.900 3.000
2A6 H101 C10 C11 109.470 3.000
2A6 H102 C10 C11 109.470 3.000
2A6 C10 C11 H11 108.340 3.000
2A6 C10 C11 C16 109.470 3.000
2A6 C10 C11 C12 109.470 3.000
2A6 H11 C11 C16 108.340 3.000
2A6 H11 C11 C12 108.340 3.000
2A6 C16 C11 C12 109.470 3.000
2A6 C11 C16 H161 109.470 3.000
2A6 C11 C16 H162 109.470 3.000
2A6 C11 C16 C15 111.000 3.000
2A6 H161 C16 H162 107.900 3.000
2A6 H161 C16 C15 109.470 3.000
2A6 H162 C16 C15 109.470 3.000
2A6 C16 C15 H151 109.470 3.000
2A6 C16 C15 H152 109.470 3.000
2A6 C16 C15 C14 111.000 3.000
2A6 H151 C15 H152 107.900 3.000
2A6 H151 C15 C14 109.470 3.000
2A6 H152 C15 C14 109.470 3.000
2A6 C15 C14 H141 109.470 3.000
2A6 C15 C14 H142 109.470 3.000
2A6 C15 C14 C13 111.000 3.000
2A6 H141 C14 H142 107.900 3.000
2A6 H141 C14 C13 109.470 3.000
2A6 H142 C14 C13 109.470 3.000
2A6 C14 C13 H131 109.470 3.000
2A6 C14 C13 H132 109.470 3.000
2A6 C14 C13 C12 111.000 3.000
2A6 H131 C13 H132 107.900 3.000
2A6 H131 C13 C12 109.470 3.000
2A6 H132 C13 C12 109.470 3.000
2A6 C13 C12 H122 109.470 3.000
2A6 C13 C12 H121 109.470 3.000
2A6 C13 C12 C11 111.000 3.000
2A6 H122 C12 H121 107.900 3.000
2A6 H122 C12 C11 109.470 3.000
2A6 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
2A6 CONST_1 H18 C18 C19 C20 180.000 0.000 0
2A6 CONST_2 C18 C19 C20 C21 0.000 0.000 0
2A6 CONST_3 H18 C18 C17 N2 0.000 0.000 0
2A6 CONST_4 C18 C17 C22 C21 0.000 0.000 0
2A6 CONST_5 C17 C22 C21 C20 0.000 0.000 0
2A6 CONST_6 C22 C21 C20 C19 0.000 0.000 0
2A6 var_1 C18 C17 N2 C2 -146.827 20.000 1
2A6 var_2 C17 N2 C2 N3 5.581 20.000 1
2A6 CONST_7 N2 C2 N1 C6 180.000 0.000 0
2A6 CONST_8 N2 C2 N3 C4 180.000 0.000 0
2A6 CONST_9 C2 N3 C4 C5 0.000 0.000 0
2A6 CONST_10 N3 C4 N9 C8 180.000 0.000 0
2A6 CONST_11 C4 N9 C8 N7 0.000 0.000 0
2A6 CONST_12 N9 C8 N7 C5 0.000 0.000 0
2A6 CONST_13 N3 C4 C5 C6 0.000 0.000 0
2A6 CONST_14 C4 C5 N7 C8 0.000 0.000 0
2A6 CONST_15 C4 C5 C6 O6 180.000 0.000 0
2A6 CONST_16 C5 C6 N1 C2 0.000 0.000 0
2A6 var_3 C5 C6 O6 C10 179.729 20.000 1
2A6 var_4 C6 O6 C10 C11 -179.971 20.000 1
2A6 var_5 O6 C10 C11 C16 -60.037 20.000 3
2A6 var_6 C10 C11 C12 C13 180.000 20.000 3
2A6 var_7 C10 C11 C16 C15 180.000 20.000 3
2A6 var_8 C11 C16 C15 C14 60.000 20.000 3
2A6 var_9 C16 C15 C14 C13 -60.000 20.000 3
2A6 var_10 C15 C14 C13 C12 60.000 20.000 3
2A6 var_11 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
2A6 chir_01 C11 C10 C12 C16 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
2A6 plan-1 C2 0.020
2A6 plan-1 N1 0.020
2A6 plan-1 N3 0.020
2A6 plan-1 N2 0.020
2A6 plan-1 C6 0.020
2A6 plan-1 O6 0.020
2A6 plan-1 C5 0.020
2A6 plan-1 N7 0.020
2A6 plan-1 C4 0.020
2A6 plan-1 C8 0.020
2A6 plan-1 H7 0.020
2A6 plan-1 N9 0.020
2A6 plan-1 H8 0.020
2A6 plan-1 H2 0.020
2A6 plan-2 C19 0.020
2A6 plan-2 C20 0.020
2A6 plan-2 C18 0.020
2A6 plan-2 H19 0.020
2A6 plan-2 C21 0.020
2A6 plan-2 C22 0.020
2A6 plan-2 C17 0.020
2A6 plan-2 H20 0.020
2A6 plan-2 H21 0.020
2A6 plan-2 H22 0.020
2A6 plan-2 N2 0.020
2A6 plan-2 H18 0.020
2A6 plan-2 H2 0.020
2A6 plan-3 N2 0.020
2A6 plan-3 C2 0.020
2A6 plan-3 C17 0.020
2A6 plan-3 H2 0.020
# ------------------------------------------------------
|
