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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
N31 N31 'N-[3-(1H-benzimidazol-1-yl)propanoyl' non-polymer 52 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_N31
#
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
N31 O7 O O 0.000 0.000 0.000 0.000
N31 C17 C C 0.000 -0.095 -0.508 1.097
N31 N6 N NH2 0.000 1.016 -0.808 1.799
N31 H31 H H 0.000 1.932 -0.611 1.414
N31 H30 H H 0.000 0.942 -1.232 2.716
N31 C16 C CH1 0.000 -1.455 -0.804 1.676
N31 H25 H H 0.000 -1.579 -0.253 2.619
N31 C18 C CH3 0.000 -1.580 -2.305 1.942
N31 H28 H H 0.000 -0.832 -2.606 2.629
N31 H27 H H 0.000 -2.536 -2.514 2.349
N31 H26 H H 0.000 -1.460 -2.837 1.034
N31 N5 N NH1 0.000 -2.490 -0.389 0.727
N31 H23 H H 0.000 -2.280 -0.337 -0.259
N31 C14 C C 0.000 -3.724 -0.075 1.170
N31 O5 O O 0.000 -3.977 -0.138 2.354
N31 C13 C CH1 0.000 -4.789 0.352 0.193
N31 H18 H H 0.000 -4.964 -0.453 -0.534
N31 C15 C CH3 0.000 -4.331 1.613 -0.543
N31 H21 H H 0.000 -3.433 1.410 -1.068
N31 H20 H H 0.000 -5.079 1.915 -1.229
N31 H19 H H 0.000 -4.161 2.390 0.157
N31 N4 N NH1 0.000 -6.031 0.634 0.918
N31 H16 H H 0.000 -5.998 0.900 1.892
N31 C12 C C 0.000 -7.217 0.540 0.285
N31 O3 O O 0.000 -7.256 0.221 -0.884
N31 C11 C CH2 0.000 -8.494 0.832 1.030
N31 H13 H H 0.000 -8.472 1.859 1.400
N31 H14 H H 0.000 -8.588 0.144 1.873
N31 N3 N NH1 0.000 -9.635 0.660 0.128
N31 H11 H H 0.000 -9.483 0.385 -0.832
N31 C10 C C 0.000 -10.888 0.868 0.579
N31 O1 O O 0.000 -11.070 1.198 1.732
N31 C6 C CH2 0.000 -12.062 0.693 -0.348
N31 H5 H H 0.000 -12.081 -0.334 -0.720
N31 H9 H H 0.000 -11.966 1.381 -1.190
N31 C7 C CH2 0.000 -13.359 0.988 0.409
N31 H6 H H 0.000 -13.338 2.014 0.780
N31 H7 H H 0.000 -13.453 0.299 1.251
N31 N1 N NR5 0.000 -14.501 0.817 -0.494
N31 C8 C CR56 0.000 -15.150 -0.369 -0.776
N31 C1 C CR16 0.000 -14.984 -1.684 -0.363
N31 H1 H H 0.000 -14.198 -1.939 0.337
N31 C9 C CR15 0.000 -15.119 1.796 -1.207
N31 H8 H H 0.000 -14.838 2.842 -1.197
N31 N2 N NRD5 0.000 -16.095 1.294 -1.904
N31 C5 C CR56 0.000 -16.171 -0.044 -1.684
N31 C2 C CR16 0.000 -17.012 -1.053 -2.162
N31 H2 H H 0.000 -17.803 -0.813 -2.863
N31 C3 C CR16 0.000 -16.835 -2.341 -1.745
N31 H3 H H 0.000 -17.489 -3.120 -2.118
N31 C4 C CR16 0.000 -15.826 -2.662 -0.848
N31 H4 H H 0.000 -15.699 -3.689 -0.526
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
N31 O7 n/a C17 START
N31 C17 O7 C16 .
N31 N6 C17 H30 .
N31 H31 N6 . .
N31 H30 N6 . .
N31 C16 C17 N5 .
N31 H25 C16 . .
N31 C18 C16 H26 .
N31 H28 C18 . .
N31 H27 C18 . .
N31 H26 C18 . .
N31 N5 C16 C14 .
N31 H23 N5 . .
N31 C14 N5 C13 .
N31 O5 C14 . .
N31 C13 C14 N4 .
N31 H18 C13 . .
N31 C15 C13 H19 .
N31 H21 C15 . .
N31 H20 C15 . .
N31 H19 C15 . .
N31 N4 C13 C12 .
N31 H16 N4 . .
N31 C12 N4 C11 .
N31 O3 C12 . .
N31 C11 C12 N3 .
N31 H13 C11 . .
N31 H14 C11 . .
N31 N3 C11 C10 .
N31 H11 N3 . .
N31 C10 N3 C6 .
N31 O1 C10 . .
N31 C6 C10 C7 .
N31 H5 C6 . .
N31 H9 C6 . .
N31 C7 C6 N1 .
N31 H6 C7 . .
N31 H7 C7 . .
N31 N1 C7 C9 .
N31 C8 N1 C1 .
N31 C1 C8 H1 .
N31 H1 C1 . .
N31 C9 N1 N2 .
N31 H8 C9 . .
N31 N2 C9 C5 .
N31 C5 N2 C2 .
N31 C2 C5 C3 .
N31 H2 C2 . .
N31 C3 C2 C4 .
N31 H3 C3 . .
N31 C4 C3 H4 .
N31 H4 C4 . END
N31 C1 C4 . ADD
N31 C5 C8 . 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
N31 C1 C4 double 1.390 0.020
N31 C1 C8 single 1.390 0.020
N31 H1 C1 single 1.083 0.020
N31 C3 C2 double 1.390 0.020
N31 C2 C5 single 1.390 0.020
N31 H2 C2 single 1.083 0.020
N31 C4 C3 single 1.390 0.020
N31 H3 C3 single 1.083 0.020
N31 H4 C4 single 1.083 0.020
N31 C5 C8 double 1.490 0.020
N31 C5 N2 single 1.350 0.020
N31 C7 C6 single 1.524 0.020
N31 C6 C10 single 1.510 0.020
N31 H5 C6 single 1.092 0.020
N31 N1 C7 single 1.462 0.020
N31 H6 C7 single 1.092 0.020
N31 H7 C7 single 1.092 0.020
N31 C8 N1 single 1.337 0.020
N31 C9 N1 single 1.337 0.020
N31 N2 C9 double 1.350 0.020
N31 H8 C9 single 1.083 0.020
N31 O1 C10 double 1.220 0.020
N31 H9 C6 single 1.092 0.020
N31 N3 C11 single 1.450 0.020
N31 H11 N3 single 1.010 0.020
N31 C11 C12 single 1.510 0.020
N31 H13 C11 single 1.092 0.020
N31 H14 C11 single 1.092 0.020
N31 O3 C12 double 1.220 0.020
N31 N4 C13 single 1.450 0.020
N31 H16 N4 single 1.010 0.020
N31 C13 C14 single 1.500 0.020
N31 C15 C13 single 1.524 0.020
N31 H18 C13 single 1.099 0.020
N31 O5 C14 double 1.220 0.020
N31 H19 C15 single 1.059 0.020
N31 H20 C15 single 1.059 0.020
N31 H21 C15 single 1.059 0.020
N31 N5 C16 single 1.450 0.020
N31 H23 N5 single 1.010 0.020
N31 C16 C17 single 1.500 0.020
N31 C18 C16 single 1.524 0.020
N31 H25 C16 single 1.099 0.020
N31 C17 O7 double 1.220 0.020
N31 H26 C18 single 1.059 0.020
N31 H27 C18 single 1.059 0.020
N31 H28 C18 single 1.059 0.020
N31 H30 N6 single 1.010 0.020
N31 H31 N6 single 1.010 0.020
N31 C10 N3 single 1.330 0.020
N31 C12 N4 single 1.330 0.020
N31 C14 N5 single 1.330 0.020
N31 N6 C17 single 1.332 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
N31 O7 C17 N6 123.000 3.000
N31 O7 C17 C16 120.500 3.000
N31 N6 C17 C16 120.000 3.000
N31 C17 N6 H31 120.000 3.000
N31 C17 N6 H30 120.000 3.000
N31 H31 N6 H30 120.000 3.000
N31 C17 C16 H25 108.810 3.000
N31 C17 C16 C18 109.470 3.000
N31 C17 C16 N5 111.600 3.000
N31 H25 C16 C18 108.340 3.000
N31 H25 C16 N5 108.550 3.000
N31 C18 C16 N5 110.000 3.000
N31 C16 C18 H28 109.470 3.000
N31 C16 C18 H27 109.470 3.000
N31 C16 C18 H26 109.470 3.000
N31 H28 C18 H27 109.470 3.000
N31 H28 C18 H26 109.470 3.000
N31 H27 C18 H26 109.470 3.000
N31 C16 N5 H23 118.500 3.000
N31 C16 N5 C14 121.500 3.000
N31 H23 N5 C14 120.000 3.000
N31 N5 C14 O5 123.000 3.000
N31 N5 C14 C13 116.500 3.000
N31 O5 C14 C13 120.500 3.000
N31 C14 C13 H18 108.810 3.000
N31 C14 C13 C15 109.470 3.000
N31 C14 C13 N4 111.600 3.000
N31 H18 C13 C15 108.340 3.000
N31 H18 C13 N4 108.550 3.000
N31 C15 C13 N4 110.000 3.000
N31 C13 C15 H21 109.470 3.000
N31 C13 C15 H20 109.470 3.000
N31 C13 C15 H19 109.470 3.000
N31 H21 C15 H20 109.470 3.000
N31 H21 C15 H19 109.470 3.000
N31 H20 C15 H19 109.470 3.000
N31 C13 N4 H16 118.500 3.000
N31 C13 N4 C12 121.500 3.000
N31 H16 N4 C12 120.000 3.000
N31 N4 C12 O3 123.000 3.000
N31 N4 C12 C11 116.500 3.000
N31 O3 C12 C11 120.500 3.000
N31 C12 C11 H13 109.470 3.000
N31 C12 C11 H14 109.470 3.000
N31 C12 C11 N3 111.600 3.000
N31 H13 C11 H14 107.900 3.000
N31 H13 C11 N3 109.470 3.000
N31 H14 C11 N3 109.470 3.000
N31 C11 N3 H11 118.500 3.000
N31 C11 N3 C10 121.500 3.000
N31 H11 N3 C10 120.000 3.000
N31 N3 C10 O1 123.000 3.000
N31 N3 C10 C6 116.500 3.000
N31 O1 C10 C6 120.500 3.000
N31 C10 C6 H5 109.470 3.000
N31 C10 C6 H9 109.470 3.000
N31 C10 C6 C7 109.470 3.000
N31 H5 C6 H9 107.900 3.000
N31 H5 C6 C7 109.470 3.000
N31 H9 C6 C7 109.470 3.000
N31 C6 C7 H6 109.470 3.000
N31 C6 C7 H7 109.470 3.000
N31 C6 C7 N1 109.500 3.000
N31 H6 C7 H7 107.900 3.000
N31 H6 C7 N1 109.500 3.000
N31 H7 C7 N1 109.500 3.000
N31 C7 N1 C8 126.000 3.000
N31 C7 N1 C9 126.000 3.000
N31 C8 N1 C9 108.000 3.000
N31 N1 C8 C1 132.000 3.000
N31 N1 C8 C5 108.000 3.000
N31 C1 C8 C5 120.000 3.000
N31 C8 C1 H1 120.000 3.000
N31 C8 C1 C4 120.000 3.000
N31 H1 C1 C4 120.000 3.000
N31 N1 C9 H8 126.000 3.000
N31 N1 C9 N2 108.000 3.000
N31 H8 C9 N2 126.000 3.000
N31 C9 N2 C5 108.000 3.000
N31 N2 C5 C2 132.000 3.000
N31 N2 C5 C8 108.000 3.000
N31 C2 C5 C8 120.000 3.000
N31 C5 C2 H2 120.000 3.000
N31 C5 C2 C3 120.000 3.000
N31 H2 C2 C3 120.000 3.000
N31 C2 C3 H3 120.000 3.000
N31 C2 C3 C4 120.000 3.000
N31 H3 C3 C4 120.000 3.000
N31 C3 C4 H4 120.000 3.000
N31 C3 C4 C1 120.000 3.000
N31 H4 C4 C1 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
N31 CONST_1 O7 C17 N6 H30 180.000 0.000 0
N31 var_1 O7 C17 C16 N5 0.032 20.000 3
N31 var_2 C17 C16 C18 H26 -59.973 20.000 3
N31 var_3 C17 C16 N5 C14 -154.983 20.000 3
N31 CONST_2 C16 N5 C14 C13 180.000 0.000 0
N31 var_4 N5 C14 C13 N4 179.971 20.000 3
N31 var_5 C14 C13 C15 H19 -59.929 20.000 3
N31 var_6 C14 C13 N4 C12 -155.000 20.000 3
N31 CONST_3 C13 N4 C12 C11 180.000 0.000 0
N31 var_7 N4 C12 C11 N3 -179.991 20.000 3
N31 var_8 C12 C11 N3 C10 179.970 20.000 3
N31 CONST_4 C11 N3 C10 C6 180.000 0.000 0
N31 var_9 N3 C10 C6 C7 179.983 20.000 3
N31 var_10 C10 C6 C7 N1 -179.997 20.000 3
N31 var_11 C6 C7 N1 C9 -95.005 20.000 1
N31 CONST_5 C7 N1 C8 C1 0.000 0.000 0
N31 CONST_6 N1 C8 C1 C4 180.000 0.000 0
N31 CONST_7 C8 C1 C4 C3 0.000 0.000 0
N31 CONST_8 C7 N1 C9 N2 180.000 0.000 0
N31 CONST_9 N1 C9 N2 C5 0.000 0.000 0
N31 CONST_10 C9 N2 C5 C2 180.000 0.000 0
N31 CONST_11 N2 C5 C8 N1 0.000 0.000 0
N31 CONST_12 N2 C5 C2 C3 180.000 0.000 0
N31 CONST_13 C5 C2 C3 C4 0.000 0.000 0
N31 CONST_14 C2 C3 C4 C1 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
N31 chir_01 C13 N4 C14 C15 positiv
N31 chir_02 C16 N5 C17 C18 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
N31 plan-1 C1 0.020
N31 plan-1 C4 0.020
N31 plan-1 C8 0.020
N31 plan-1 H1 0.020
N31 plan-1 C2 0.020
N31 plan-1 C3 0.020
N31 plan-1 C5 0.020
N31 plan-1 H2 0.020
N31 plan-1 H3 0.020
N31 plan-1 H4 0.020
N31 plan-1 N2 0.020
N31 plan-1 N1 0.020
N31 plan-1 C9 0.020
N31 plan-1 C7 0.020
N31 plan-1 H8 0.020
N31 plan-2 C10 0.020
N31 plan-2 C6 0.020
N31 plan-2 O1 0.020
N31 plan-2 N3 0.020
N31 plan-2 H11 0.020
N31 plan-3 N3 0.020
N31 plan-3 C10 0.020
N31 plan-3 C11 0.020
N31 plan-3 H11 0.020
N31 plan-4 C12 0.020
N31 plan-4 C11 0.020
N31 plan-4 O3 0.020
N31 plan-4 N4 0.020
N31 plan-4 H16 0.020
N31 plan-5 N4 0.020
N31 plan-5 C12 0.020
N31 plan-5 C13 0.020
N31 plan-5 H16 0.020
N31 plan-6 C14 0.020
N31 plan-6 C13 0.020
N31 plan-6 O5 0.020
N31 plan-6 N5 0.020
N31 plan-6 H23 0.020
N31 plan-7 N5 0.020
N31 plan-7 C14 0.020
N31 plan-7 C16 0.020
N31 plan-7 H23 0.020
N31 plan-8 C17 0.020
N31 plan-8 C16 0.020
N31 plan-8 O7 0.020
N31 plan-8 N6 0.020
N31 plan-8 H31 0.020
N31 plan-8 H30 0.020
N31 plan-9 N6 0.020
N31 plan-9 C17 0.020
N31 plan-9 H30 0.020
N31 plan-9 H31 0.020
# ------------------------------------------------------
|
