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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
IP6 IP6 'N~3~-[3-(1H-INDOL-6-YL)BENZYL]PYRIDI' non-polymer 42 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IP6
#
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
IP6 N1 N NH2 0.000 0.000 0.000 0.000
IP6 HN11 H H 0.000 -0.169 -1.007 0.032
IP6 HN12 H H 0.000 -0.032 0.458 -0.913
IP6 C2 C CR6 0.000 0.269 0.737 1.181
IP6 C7 C CR6 0.000 -0.772 0.895 2.098
IP6 C6 C CR16 0.000 -0.480 1.627 3.256
IP6 H6 H H 0.000 -1.249 1.782 4.002
IP6 C5 C CR16 0.000 0.790 2.156 3.453
IP6 H5 H H 0.000 1.027 2.723 4.345
IP6 C4 C CR16 0.000 1.744 1.934 2.473
IP6 H4 H H 0.000 2.734 2.347 2.626
IP6 N3 N NRD6 0.000 1.517 1.236 1.338
IP6 N8 N NH1 0.000 -2.039 0.365 1.900
IP6 HN8 H H 0.000 -2.209 -0.157 1.052
IP6 C9 C CH2 0.000 -3.126 0.515 2.833
IP6 H91 H H 0.000 -3.344 1.581 2.929
IP6 H92 H H 0.000 -2.799 0.123 3.799
IP6 C10 C CR6 0.000 -4.355 -0.207 2.393
IP6 C15 C CR16 0.000 -5.300 0.442 1.599
IP6 H15 H H 0.000 -5.142 1.472 1.301
IP6 C14 C CR6 0.000 -6.448 -0.234 1.189
IP6 C13 C CR16 0.000 -6.653 -1.559 1.573
IP6 H13 H H 0.000 -7.545 -2.084 1.255
IP6 C12 C CR16 0.000 -5.708 -2.209 2.367
IP6 H12 H H 0.000 -5.866 -3.238 2.665
IP6 C11 C CR16 0.000 -4.559 -1.532 2.777
IP6 H11 H H 0.000 -3.825 -2.036 3.394
IP6 C16 C CR6 0.000 -7.430 0.438 0.364
IP6 C24 C CR16 0.000 -7.013 1.441 -0.517
IP6 H24 H H 0.000 -5.970 1.724 -0.593
IP6 C23 C CR56 0.000 -7.993 2.067 -1.295
IP6 N22 N NR15 0.000 -7.879 3.070 -2.231
IP6 HN22 H H 0.000 -6.988 3.530 -2.504
IP6 C21 C CR15 0.000 -9.109 3.374 -2.750
IP6 H21 H H 0.000 -9.315 4.124 -3.503
IP6 C20 C CR15 0.000 -10.037 2.558 -2.145
IP6 H20 H H 0.000 -11.103 2.552 -2.336
IP6 C19 C CR56 0.000 -9.346 1.726 -1.222
IP6 C18 C CR16 0.000 -9.741 0.711 -0.328
IP6 H18 H H 0.000 -10.783 0.425 -0.249
IP6 C17 C CR16 0.000 -8.771 0.078 0.458
IP6 H17 H H 0.000 -9.068 -0.703 1.148
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
IP6 N1 n/a C2 START
IP6 HN11 N1 . .
IP6 HN12 N1 . .
IP6 C2 N1 C7 .
IP6 C7 C2 N8 .
IP6 C6 C7 C5 .
IP6 H6 C6 . .
IP6 C5 C6 C4 .
IP6 H5 C5 . .
IP6 C4 C5 N3 .
IP6 H4 C4 . .
IP6 N3 C4 . .
IP6 N8 C7 C9 .
IP6 HN8 N8 . .
IP6 C9 N8 C10 .
IP6 H91 C9 . .
IP6 H92 C9 . .
IP6 C10 C9 C15 .
IP6 C15 C10 C14 .
IP6 H15 C15 . .
IP6 C14 C15 C16 .
IP6 C13 C14 C12 .
IP6 H13 C13 . .
IP6 C12 C13 C11 .
IP6 H12 C12 . .
IP6 C11 C12 H11 .
IP6 H11 C11 . .
IP6 C16 C14 C24 .
IP6 C24 C16 C23 .
IP6 H24 C24 . .
IP6 C23 C24 C19 .
IP6 N22 C23 C21 .
IP6 HN22 N22 . .
IP6 C21 N22 C20 .
IP6 H21 C21 . .
IP6 C20 C21 H20 .
IP6 H20 C20 . .
IP6 C19 C23 C18 .
IP6 C18 C19 C17 .
IP6 H18 C18 . .
IP6 C17 C18 H17 .
IP6 H17 C17 . END
IP6 C2 N3 . ADD
IP6 C10 C11 . ADD
IP6 C16 C17 . ADD
IP6 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
IP6 C2 N1 single 1.355 0.020
IP6 HN11 N1 single 1.010 0.020
IP6 HN12 N1 single 1.010 0.020
IP6 C2 N3 double 1.350 0.020
IP6 C7 C2 single 1.487 0.020
IP6 N3 C4 single 1.337 0.020
IP6 C4 C5 double 1.390 0.020
IP6 H4 C4 single 1.083 0.020
IP6 C5 C6 single 1.390 0.020
IP6 H5 C5 single 1.083 0.020
IP6 C6 C7 double 1.390 0.020
IP6 H6 C6 single 1.083 0.020
IP6 N8 C7 single 1.350 0.020
IP6 C9 N8 single 1.450 0.020
IP6 HN8 N8 single 1.010 0.020
IP6 C10 C9 single 1.511 0.020
IP6 H91 C9 single 1.092 0.020
IP6 H92 C9 single 1.092 0.020
IP6 C15 C10 single 1.390 0.020
IP6 C10 C11 double 1.390 0.020
IP6 C11 C12 single 1.390 0.020
IP6 H11 C11 single 1.083 0.020
IP6 C12 C13 double 1.390 0.020
IP6 H12 C12 single 1.083 0.020
IP6 C13 C14 single 1.390 0.020
IP6 H13 C13 single 1.083 0.020
IP6 C16 C14 single 1.487 0.020
IP6 C14 C15 double 1.390 0.020
IP6 H15 C15 single 1.083 0.020
IP6 C24 C16 double 1.390 0.020
IP6 C16 C17 single 1.390 0.020
IP6 C17 C18 double 1.390 0.020
IP6 H17 C17 single 1.083 0.020
IP6 C18 C19 single 1.390 0.020
IP6 H18 C18 single 1.083 0.020
IP6 C19 C20 single 1.440 0.020
IP6 C19 C23 double 1.490 0.020
IP6 C20 C21 double 1.380 0.020
IP6 H20 C20 single 1.083 0.020
IP6 C21 N22 single 1.350 0.020
IP6 H21 C21 single 1.083 0.020
IP6 N22 C23 single 1.340 0.020
IP6 HN22 N22 single 1.040 0.020
IP6 C23 C24 single 1.390 0.020
IP6 H24 C24 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
IP6 HN11 N1 HN12 120.000 3.000
IP6 HN11 N1 C2 120.000 3.000
IP6 HN12 N1 C2 120.000 3.000
IP6 N1 C2 C7 120.000 3.000
IP6 N1 C2 N3 120.000 3.000
IP6 C7 C2 N3 120.000 3.000
IP6 C2 C7 C6 120.000 3.000
IP6 C2 C7 N8 120.000 3.000
IP6 C6 C7 N8 120.000 3.000
IP6 C7 C6 H6 120.000 3.000
IP6 C7 C6 C5 120.000 3.000
IP6 H6 C6 C5 120.000 3.000
IP6 C6 C5 H5 120.000 3.000
IP6 C6 C5 C4 120.000 3.000
IP6 H5 C5 C4 120.000 3.000
IP6 C5 C4 H4 120.000 3.000
IP6 C5 C4 N3 120.000 3.000
IP6 H4 C4 N3 120.000 3.000
IP6 C4 N3 C2 120.000 3.000
IP6 C7 N8 HN8 120.000 3.000
IP6 C7 N8 C9 120.000 3.000
IP6 HN8 N8 C9 118.500 3.000
IP6 N8 C9 H91 109.470 3.000
IP6 N8 C9 H92 109.470 3.000
IP6 N8 C9 C10 109.500 3.000
IP6 H91 C9 H92 107.900 3.000
IP6 H91 C9 C10 109.470 3.000
IP6 H92 C9 C10 109.470 3.000
IP6 C9 C10 C15 120.000 3.000
IP6 C9 C10 C11 120.000 3.000
IP6 C15 C10 C11 120.000 3.000
IP6 C10 C15 H15 120.000 3.000
IP6 C10 C15 C14 120.000 3.000
IP6 H15 C15 C14 120.000 3.000
IP6 C15 C14 C13 120.000 3.000
IP6 C15 C14 C16 120.000 3.000
IP6 C13 C14 C16 120.000 3.000
IP6 C14 C13 H13 120.000 3.000
IP6 C14 C13 C12 120.000 3.000
IP6 H13 C13 C12 120.000 3.000
IP6 C13 C12 H12 120.000 3.000
IP6 C13 C12 C11 120.000 3.000
IP6 H12 C12 C11 120.000 3.000
IP6 C12 C11 H11 120.000 3.000
IP6 C12 C11 C10 120.000 3.000
IP6 H11 C11 C10 120.000 3.000
IP6 C14 C16 C24 120.000 3.000
IP6 C14 C16 C17 120.000 3.000
IP6 C24 C16 C17 120.000 3.000
IP6 C16 C24 H24 120.000 3.000
IP6 C16 C24 C23 120.000 3.000
IP6 H24 C24 C23 120.000 3.000
IP6 C24 C23 N22 132.000 3.000
IP6 C24 C23 C19 120.000 3.000
IP6 N22 C23 C19 108.000 3.000
IP6 C23 N22 HN22 126.000 3.000
IP6 C23 N22 C21 108.000 3.000
IP6 HN22 N22 C21 126.000 3.000
IP6 N22 C21 H21 126.000 3.000
IP6 N22 C21 C20 108.000 3.000
IP6 H21 C21 C20 126.000 3.000
IP6 C21 C20 H20 126.000 3.000
IP6 C21 C20 C19 108.000 3.000
IP6 H20 C20 C19 108.000 3.000
IP6 C23 C19 C18 120.000 3.000
IP6 C23 C19 C20 120.000 3.000
IP6 C18 C19 C20 126.000 3.000
IP6 C19 C18 H18 120.000 3.000
IP6 C19 C18 C17 120.000 3.000
IP6 H18 C18 C17 120.000 3.000
IP6 C18 C17 H17 120.000 3.000
IP6 C18 C17 C16 120.000 3.000
IP6 H17 C17 C16 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
IP6 CONST_1 HN12 N1 C2 C7 111.015 0.000 0
IP6 CONST_2 N1 C2 N3 C4 180.000 0.000 0
IP6 CONST_3 N1 C2 C7 N8 0.000 0.000 0
IP6 CONST_4 C2 C7 C6 C5 0.000 0.000 0
IP6 CONST_5 C7 C6 C5 C4 0.000 0.000 0
IP6 CONST_6 C6 C5 C4 N3 0.000 0.000 0
IP6 CONST_7 C5 C4 N3 C2 0.000 0.000 0
IP6 var_1 C2 C7 N8 C9 179.914 20.000 1
IP6 var_2 C7 N8 C9 C10 -177.507 20.000 3
IP6 var_3 N8 C9 C10 C15 -90.038 20.000 2
IP6 CONST_8 C9 C10 C11 C12 180.000 0.000 0
IP6 CONST_9 C9 C10 C15 C14 180.000 0.000 0
IP6 CONST_10 C10 C15 C14 C16 180.000 0.000 0
IP6 CONST_11 C15 C14 C13 C12 0.000 0.000 0
IP6 CONST_12 C14 C13 C12 C11 0.000 0.000 0
IP6 CONST_13 C13 C12 C11 C10 0.000 0.000 0
IP6 CONST_14 C15 C14 C16 C24 0.000 0.000 0
IP6 CONST_15 C14 C16 C17 C18 180.000 0.000 0
IP6 CONST_16 C14 C16 C24 C23 180.000 0.000 0
IP6 CONST_17 C16 C24 C23 C19 0.000 0.000 0
IP6 CONST_18 C24 C23 N22 C21 180.000 0.000 0
IP6 CONST_19 C23 N22 C21 C20 0.000 0.000 0
IP6 CONST_20 N22 C21 C20 C19 0.000 0.000 0
IP6 CONST_21 C24 C23 C19 C18 0.000 0.000 0
IP6 CONST_22 C23 C19 C20 C21 0.000 0.000 0
IP6 CONST_23 C23 C19 C18 C17 0.000 0.000 0
IP6 CONST_24 C19 C18 C17 C16 0.000 0.000 0
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
IP6 plan-1 N1 0.020
IP6 plan-1 C2 0.020
IP6 plan-1 HN11 0.020
IP6 plan-1 HN12 0.020
IP6 plan-2 C2 0.020
IP6 plan-2 N1 0.020
IP6 plan-2 N3 0.020
IP6 plan-2 C7 0.020
IP6 plan-2 C4 0.020
IP6 plan-2 C5 0.020
IP6 plan-2 C6 0.020
IP6 plan-2 H4 0.020
IP6 plan-2 H5 0.020
IP6 plan-2 H6 0.020
IP6 plan-2 N8 0.020
IP6 plan-2 HN11 0.020
IP6 plan-2 HN12 0.020
IP6 plan-2 HN8 0.020
IP6 plan-3 N8 0.020
IP6 plan-3 C7 0.020
IP6 plan-3 C9 0.020
IP6 plan-3 HN8 0.020
IP6 plan-4 C10 0.020
IP6 plan-4 C9 0.020
IP6 plan-4 C11 0.020
IP6 plan-4 C15 0.020
IP6 plan-4 C12 0.020
IP6 plan-4 C13 0.020
IP6 plan-4 C14 0.020
IP6 plan-4 H11 0.020
IP6 plan-4 H12 0.020
IP6 plan-4 H13 0.020
IP6 plan-4 C16 0.020
IP6 plan-4 H15 0.020
IP6 plan-5 C16 0.020
IP6 plan-5 C14 0.020
IP6 plan-5 C17 0.020
IP6 plan-5 C24 0.020
IP6 plan-5 C18 0.020
IP6 plan-5 H17 0.020
IP6 plan-5 C19 0.020
IP6 plan-5 H18 0.020
IP6 plan-5 C20 0.020
IP6 plan-5 C23 0.020
IP6 plan-5 C21 0.020
IP6 plan-5 N22 0.020
IP6 plan-5 H20 0.020
IP6 plan-5 H21 0.020
IP6 plan-5 HN22 0.020
IP6 plan-5 H24 0.020
# ------------------------------------------------------
|
