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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
M01 M01 '1-[1-(9H-purin-6-yl)piperidin-4-yl]m' non-polymer 33 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_M01
#
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
M01 N10 N NH2 0.000 0.000 0.000 0.000
M01 H101 H H 0.000 -0.710 -0.608 -0.400
M01 H102 H H 0.000 0.847 0.178 -0.533
M01 C9 C CH2 0.000 -0.197 0.617 1.340
M01 H9C1 H H 0.000 0.613 0.281 1.990
M01 H9C2 H H 0.000 -1.151 0.265 1.737
M01 C10 C CH1 0.000 -0.202 2.126 1.279
M01 H10 H H 0.000 0.786 2.475 0.948
M01 C11 C CH2 0.000 -1.259 2.583 0.269
M01 H111 H H 0.000 -2.194 2.070 0.505
M01 H112 H H 0.000 -0.923 2.286 -0.727
M01 C12 C CH2 0.000 -1.482 4.078 0.302
M01 H121 H H 0.000 -2.307 4.321 -0.370
M01 H122 H H 0.000 -0.572 4.572 -0.047
M01 N6 N N 0.000 -1.801 4.541 1.660
M01 C14 C CH2 0.000 -0.714 4.215 2.585
M01 H141 H H 0.000 -0.969 4.596 3.576
M01 H142 H H 0.000 0.202 4.695 2.236
M01 C15 C CH2 0.000 -0.505 2.718 2.658
M01 H152 H H 0.000 -1.412 2.262 3.060
M01 H151 H H 0.000 0.330 2.519 3.332
M01 C7 C CR6 0.000 -3.048 5.072 2.045
M01 N1 N NRD6 0.000 -3.290 5.181 3.364
M01 C5 C CR56 0.000 -4.029 5.480 1.145
M01 N7 N NRD5 0.000 -4.085 5.503 -0.257
M01 C8 C CR15 0.000 -5.287 6.000 -0.524
M01 H8 H H 0.000 -5.668 6.153 -1.526
M01 N9 N NR15 0.000 -5.979 6.292 0.597
M01 H9 H H 0.000 -6.939 6.691 0.635
M01 C4 C CR56 0.000 -5.203 5.976 1.670
M01 N3 N NRD6 0.000 -5.484 6.091 2.972
M01 C2 C CR16 0.000 -4.466 5.696 3.740
M01 H2 H H 0.000 -4.611 5.808 4.807
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
M01 N10 n/a C9 START
M01 H101 N10 . .
M01 H102 N10 . .
M01 C9 N10 C10 .
M01 H9C1 C9 . .
M01 H9C2 C9 . .
M01 C10 C9 C11 .
M01 H10 C10 . .
M01 C11 C10 C12 .
M01 H111 C11 . .
M01 H112 C11 . .
M01 C12 C11 N6 .
M01 H121 C12 . .
M01 H122 C12 . .
M01 N6 C12 C7 .
M01 C14 N6 C15 .
M01 H141 C14 . .
M01 H142 C14 . .
M01 C15 C14 H151 .
M01 H152 C15 . .
M01 H151 C15 . .
M01 C7 N6 C5 .
M01 N1 C7 . .
M01 C5 C7 N7 .
M01 N7 C5 C8 .
M01 C8 N7 N9 .
M01 H8 C8 . .
M01 N9 C8 C4 .
M01 H9 N9 . .
M01 C4 N9 N3 .
M01 N3 C4 C2 .
M01 C2 N3 H2 .
M01 H2 C2 . END
M01 N1 C2 . ADD
M01 C4 C5 . ADD
M01 C10 C15 . 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
M01 N1 C2 single 1.337 0.020
M01 N1 C7 double 1.350 0.020
M01 C2 N3 double 1.337 0.020
M01 N3 C4 single 1.355 0.020
M01 C4 C5 double 1.490 0.020
M01 C4 N9 single 1.340 0.020
M01 N7 C5 single 1.350 0.020
M01 C5 C7 single 1.490 0.020
M01 C10 C9 single 1.524 0.020
M01 C9 N10 single 1.450 0.020
M01 C8 N7 double 1.350 0.020
M01 N9 C8 single 1.350 0.020
M01 C11 C10 single 1.524 0.020
M01 C10 C15 single 1.524 0.020
M01 C12 C11 single 1.524 0.020
M01 N6 C12 single 1.455 0.020
M01 C15 C14 single 1.524 0.020
M01 C14 N6 single 1.455 0.020
M01 C7 N6 single 1.400 0.020
M01 H2 C2 single 1.083 0.020
M01 H9 N9 single 1.040 0.020
M01 H9C1 C9 single 1.092 0.020
M01 H9C2 C9 single 1.092 0.020
M01 H10 C10 single 1.099 0.020
M01 H101 N10 single 1.010 0.020
M01 H102 N10 single 1.010 0.020
M01 H8 C8 single 1.083 0.020
M01 H111 C11 single 1.092 0.020
M01 H112 C11 single 1.092 0.020
M01 H151 C15 single 1.092 0.020
M01 H152 C15 single 1.092 0.020
M01 H121 C12 single 1.092 0.020
M01 H122 C12 single 1.092 0.020
M01 H141 C14 single 1.092 0.020
M01 H142 C14 single 1.092 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
M01 H101 N10 H102 120.000 3.000
M01 H101 N10 C9 120.000 3.000
M01 H102 N10 C9 120.000 3.000
M01 N10 C9 H9C1 109.470 3.000
M01 N10 C9 H9C2 109.470 3.000
M01 N10 C9 C10 109.470 3.000
M01 H9C1 C9 H9C2 107.900 3.000
M01 H9C1 C9 C10 109.470 3.000
M01 H9C2 C9 C10 109.470 3.000
M01 C9 C10 H10 108.340 3.000
M01 C9 C10 C11 109.470 3.000
M01 C9 C10 C15 109.470 3.000
M01 H10 C10 C11 108.340 3.000
M01 H10 C10 C15 108.340 3.000
M01 C11 C10 C15 109.470 3.000
M01 C10 C11 H111 109.470 3.000
M01 C10 C11 H112 109.470 3.000
M01 C10 C11 C12 111.000 3.000
M01 H111 C11 H112 107.900 3.000
M01 H111 C11 C12 109.470 3.000
M01 H112 C11 C12 109.470 3.000
M01 C11 C12 H121 109.470 3.000
M01 C11 C12 H122 109.470 3.000
M01 C11 C12 N6 105.000 3.000
M01 H121 C12 H122 107.900 3.000
M01 H121 C12 N6 109.470 3.000
M01 H122 C12 N6 109.470 3.000
M01 C12 N6 C14 120.000 3.000
M01 C12 N6 C7 120.000 3.000
M01 C14 N6 C7 120.000 3.000
M01 N6 C14 H141 109.470 3.000
M01 N6 C14 H142 109.470 3.000
M01 N6 C14 C15 105.000 3.000
M01 H141 C14 H142 107.900 3.000
M01 H141 C14 C15 109.470 3.000
M01 H142 C14 C15 109.470 3.000
M01 C14 C15 H152 109.470 3.000
M01 C14 C15 H151 109.470 3.000
M01 C14 C15 C10 111.000 3.000
M01 H152 C15 H151 107.900 3.000
M01 H152 C15 C10 109.470 3.000
M01 H151 C15 C10 109.470 3.000
M01 N6 C7 N1 120.000 3.000
M01 N6 C7 C5 120.000 3.000
M01 N1 C7 C5 120.000 3.000
M01 C7 N1 C2 120.000 3.000
M01 C7 C5 N7 132.000 3.000
M01 C7 C5 C4 120.000 3.000
M01 N7 C5 C4 108.000 3.000
M01 C5 N7 C8 108.000 3.000
M01 N7 C8 H8 126.000 3.000
M01 N7 C8 N9 108.000 3.000
M01 H8 C8 N9 126.000 3.000
M01 C8 N9 H9 126.000 3.000
M01 C8 N9 C4 108.000 3.000
M01 H9 N9 C4 126.000 3.000
M01 N9 C4 N3 132.000 3.000
M01 N9 C4 C5 108.000 3.000
M01 N3 C4 C5 120.000 3.000
M01 C4 N3 C2 120.000 3.000
M01 N3 C2 H2 120.000 3.000
M01 N3 C2 N1 120.000 3.000
M01 H2 C2 N1 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
M01 var_1 H102 N10 C9 C10 60.933 20.000 1
M01 var_2 N10 C9 C10 C11 54.974 20.000 3
M01 var_3 C9 C10 C15 C14 180.000 20.000 3
M01 var_4 C9 C10 C11 C12 180.000 20.000 3
M01 var_5 C10 C11 C12 N6 -60.000 20.000 3
M01 var_6 C11 C12 N6 C7 -120.000 20.000 1
M01 var_7 C12 N6 C14 C15 -60.000 20.000 1
M01 var_8 N6 C14 C15 C10 60.000 20.000 3
M01 var_9 C12 N6 C7 C5 -13.866 20.000 1
M01 CONST_1 N6 C7 N1 C2 180.000 0.000 0
M01 CONST_2 C7 N1 C2 N3 0.000 0.000 0
M01 CONST_3 N6 C7 C5 N7 0.000 0.000 0
M01 CONST_4 C7 C5 N7 C8 180.000 0.000 0
M01 CONST_5 C5 N7 C8 N9 0.000 0.000 0
M01 CONST_6 N7 C8 N9 C4 0.000 0.000 0
M01 CONST_7 C8 N9 C4 N3 180.000 0.000 0
M01 CONST_8 N9 C4 C5 C7 180.000 0.000 0
M01 CONST_9 N9 C4 N3 C2 180.000 0.000 0
M01 CONST_10 C4 N3 C2 N1 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
M01 chir_01 C10 C9 C15 C11 positiv
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
M01 plan-1 N1 0.020
M01 plan-1 C2 0.020
M01 plan-1 C7 0.020
M01 plan-1 N3 0.020
M01 plan-1 H2 0.020
M01 plan-1 C4 0.020
M01 plan-1 C5 0.020
M01 plan-1 N9 0.020
M01 plan-1 N7 0.020
M01 plan-1 C8 0.020
M01 plan-1 N6 0.020
M01 plan-1 H8 0.020
M01 plan-1 H9 0.020
M01 plan-2 N10 0.020
M01 plan-2 C9 0.020
M01 plan-2 H101 0.020
M01 plan-2 H102 0.020
M01 plan-3 N6 0.020
M01 plan-3 C7 0.020
M01 plan-3 C14 0.020
M01 plan-3 C12 0.020
# ------------------------------------------------------
|
