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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
DB9 DB9 '2-{4'-[AMINO(IMINO)METHYL]BIPHENYL-3' non-polymer 45 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DB9
#
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
DB9 N27 N N 0.000 0.000 0.000 0.000
DB9 HN27 H H 0.000 0.247 -0.082 0.929
DB9 C25 C C 0.000 -0.842 -0.845 -0.558
DB9 N26 N NH2 0.000 -1.149 -0.660 -1.901
DB9 H262 H H 0.000 -1.795 -1.285 -2.384
DB9 H261 H H 0.000 -0.734 0.105 -2.435
DB9 C23 C CR6 0.000 -1.389 -1.908 0.273
DB9 C24 C CR16 0.000 -1.006 -1.992 1.615
DB9 H24 H H 0.000 -0.312 -1.285 2.053
DB9 C18 C CR56 0.000 -1.561 -3.032 2.363
DB9 N17 N NR15 0.000 -1.413 -3.407 3.673
DB9 HN17 H H 0.000 -0.813 -2.938 4.381
DB9 C22 C CR16 0.000 -2.285 -2.823 -0.284
DB9 H22 H H 0.000 -2.563 -2.731 -1.326
DB9 C21 C CR16 0.000 -2.830 -3.858 0.486
DB9 H21 H H 0.000 -3.525 -4.565 0.050
DB9 C19 C CR56 0.000 -2.457 -3.958 1.836
DB9 N20 N NRD5 0.000 -2.840 -4.867 2.795
DB9 C16 C CR5 0.000 -2.196 -4.508 3.883
DB9 C11 C CR6 0.000 -2.272 -5.158 5.169
DB9 C10 C CR16 0.000 -3.445 -5.811 5.552
DB9 H10 H H 0.000 -4.297 -5.829 4.884
DB9 C9 C CR16 0.000 -3.518 -6.440 6.794
DB9 H9 H H 0.000 -4.428 -6.948 7.092
DB9 C8 C CR16 0.000 -2.420 -6.415 7.654
DB9 H8 H H 0.000 -2.478 -6.904 8.619
DB9 C12 C CR16 0.000 -1.175 -5.134 6.029
DB9 H12 H H 0.000 -0.265 -4.627 5.732
DB9 C7 C CR6 0.000 -1.249 -5.762 7.273
DB9 C5 C CR6 0.000 -0.111 -5.736 8.166
DB9 C6 C CR16 0.000 0.772 -4.658 8.141
DB9 H6 H H 0.000 0.607 -3.839 7.452
DB9 C1 C CR16 0.000 1.868 -4.634 9.003
DB9 H1 H H 0.000 2.554 -3.795 8.984
DB9 C4 C CR16 0.000 0.101 -6.792 9.052
DB9 H4 H H 0.000 -0.584 -7.630 9.070
DB9 C3 C CR16 0.000 1.197 -6.768 9.914
DB9 H3 H H 0.000 1.362 -7.587 10.603
DB9 C2 C CR6 0.000 2.081 -5.689 9.890
DB9 C13 C C 0.000 3.225 -5.665 10.788
DB9 N15 N N 0.000 4.032 -4.627 10.731
DB9 HN15 H H 0.000 3.872 -3.905 10.114
DB9 N14 N NH2 0.000 3.524 -6.666 11.707
DB9 H142 H H 0.000 2.933 -7.494 11.796
DB9 H141 H H 0.000 4.343 -6.596 12.314
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
DB9 N27 n/a C25 START
DB9 HN27 N27 . .
DB9 C25 N27 C23 .
DB9 N26 C25 H261 .
DB9 H262 N26 . .
DB9 H261 N26 . .
DB9 C23 C25 C22 .
DB9 C24 C23 C18 .
DB9 H24 C24 . .
DB9 C18 C24 N17 .
DB9 N17 C18 HN17 .
DB9 HN17 N17 . .
DB9 C22 C23 C21 .
DB9 H22 C22 . .
DB9 C21 C22 C19 .
DB9 H21 C21 . .
DB9 C19 C21 N20 .
DB9 N20 C19 C16 .
DB9 C16 N20 C11 .
DB9 C11 C16 C12 .
DB9 C10 C11 C9 .
DB9 H10 C10 . .
DB9 C9 C10 C8 .
DB9 H9 C9 . .
DB9 C8 C9 H8 .
DB9 H8 C8 . .
DB9 C12 C11 C7 .
DB9 H12 C12 . .
DB9 C7 C12 C5 .
DB9 C5 C7 C4 .
DB9 C6 C5 C1 .
DB9 H6 C6 . .
DB9 C1 C6 H1 .
DB9 H1 C1 . .
DB9 C4 C5 C3 .
DB9 H4 C4 . .
DB9 C3 C4 C2 .
DB9 H3 C3 . .
DB9 C2 C3 C13 .
DB9 C13 C2 N14 .
DB9 N15 C13 HN15 .
DB9 HN15 N15 . .
DB9 N14 C13 H141 .
DB9 H142 N14 . .
DB9 H141 N14 . END
DB9 C1 C2 . ADD
DB9 C7 C8 . ADD
DB9 C16 N17 . ADD
DB9 C18 C19 . 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
DB9 C1 C2 double 1.390 0.020
DB9 C1 C6 single 1.390 0.020
DB9 H1 C1 single 1.083 0.020
DB9 C13 C2 single 1.500 0.020
DB9 C2 C3 single 1.390 0.020
DB9 C3 C4 double 1.390 0.020
DB9 H3 C3 single 1.083 0.020
DB9 C4 C5 single 1.390 0.020
DB9 H4 C4 single 1.083 0.020
DB9 C6 C5 double 1.390 0.020
DB9 C5 C7 single 1.487 0.020
DB9 H6 C6 single 1.083 0.020
DB9 C7 C8 double 1.390 0.020
DB9 C7 C12 single 1.390 0.020
DB9 C8 C9 single 1.390 0.020
DB9 H8 C8 single 1.083 0.020
DB9 C9 C10 double 1.390 0.020
DB9 H9 C9 single 1.083 0.020
DB9 C10 C11 single 1.390 0.020
DB9 H10 C10 single 1.083 0.020
DB9 C12 C11 double 1.390 0.020
DB9 C11 C16 single 1.490 0.020
DB9 H12 C12 single 1.083 0.020
DB9 N14 C13 single 1.332 0.020
DB9 N15 C13 double 1.260 0.020
DB9 H141 N14 single 1.010 0.020
DB9 H142 N14 single 1.010 0.020
DB9 HN15 N15 single 0.954 0.020
DB9 C16 N17 single 1.340 0.020
DB9 C16 N20 double 1.350 0.020
DB9 N17 C18 single 1.340 0.020
DB9 HN17 N17 single 1.040 0.020
DB9 C18 C19 double 1.490 0.020
DB9 C18 C24 single 1.390 0.020
DB9 N20 C19 single 1.350 0.020
DB9 C19 C21 single 1.390 0.020
DB9 C21 C22 double 1.390 0.020
DB9 H21 C21 single 1.083 0.020
DB9 C22 C23 single 1.390 0.020
DB9 H22 C22 single 1.083 0.020
DB9 C24 C23 double 1.390 0.020
DB9 C23 C25 single 1.500 0.020
DB9 H24 C24 single 1.083 0.020
DB9 N26 C25 single 1.332 0.020
DB9 C25 N27 double 1.260 0.020
DB9 H261 N26 single 1.010 0.020
DB9 H262 N26 single 1.010 0.020
DB9 HN27 N27 single 0.954 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
DB9 HN27 N27 C25 120.000 3.000
DB9 N27 C25 N26 120.000 3.000
DB9 N27 C25 C23 120.000 3.000
DB9 N26 C25 C23 120.000 3.000
DB9 C25 N26 H262 120.000 3.000
DB9 C25 N26 H261 120.000 3.000
DB9 H262 N26 H261 120.000 3.000
DB9 C25 C23 C24 120.000 3.000
DB9 C25 C23 C22 120.000 3.000
DB9 C24 C23 C22 120.000 3.000
DB9 C23 C24 H24 120.000 3.000
DB9 C23 C24 C18 120.000 3.000
DB9 H24 C24 C18 120.000 3.000
DB9 C24 C18 N17 132.000 3.000
DB9 C24 C18 C19 120.000 3.000
DB9 N17 C18 C19 108.000 3.000
DB9 C18 N17 HN17 126.000 3.000
DB9 C18 N17 C16 108.000 3.000
DB9 HN17 N17 C16 126.000 3.000
DB9 C23 C22 H22 120.000 3.000
DB9 C23 C22 C21 120.000 3.000
DB9 H22 C22 C21 120.000 3.000
DB9 C22 C21 H21 120.000 3.000
DB9 C22 C21 C19 120.000 3.000
DB9 H21 C21 C19 120.000 3.000
DB9 C21 C19 N20 132.000 3.000
DB9 C21 C19 C18 120.000 3.000
DB9 N20 C19 C18 108.000 3.000
DB9 C19 N20 C16 108.000 3.000
DB9 N20 C16 C11 126.000 3.000
DB9 N20 C16 N17 108.000 3.000
DB9 C11 C16 N17 108.000 3.000
DB9 C16 C11 C10 120.000 3.000
DB9 C16 C11 C12 120.000 3.000
DB9 C10 C11 C12 120.000 3.000
DB9 C11 C10 H10 120.000 3.000
DB9 C11 C10 C9 120.000 3.000
DB9 H10 C10 C9 120.000 3.000
DB9 C10 C9 H9 120.000 3.000
DB9 C10 C9 C8 120.000 3.000
DB9 H9 C9 C8 120.000 3.000
DB9 C9 C8 H8 120.000 3.000
DB9 C9 C8 C7 120.000 3.000
DB9 H8 C8 C7 120.000 3.000
DB9 C11 C12 H12 120.000 3.000
DB9 C11 C12 C7 120.000 3.000
DB9 H12 C12 C7 120.000 3.000
DB9 C12 C7 C5 120.000 3.000
DB9 C12 C7 C8 120.000 3.000
DB9 C5 C7 C8 120.000 3.000
DB9 C7 C5 C6 120.000 3.000
DB9 C7 C5 C4 120.000 3.000
DB9 C6 C5 C4 120.000 3.000
DB9 C5 C6 H6 120.000 3.000
DB9 C5 C6 C1 120.000 3.000
DB9 H6 C6 C1 120.000 3.000
DB9 C6 C1 H1 120.000 3.000
DB9 C6 C1 C2 120.000 3.000
DB9 H1 C1 C2 120.000 3.000
DB9 C5 C4 H4 120.000 3.000
DB9 C5 C4 C3 120.000 3.000
DB9 H4 C4 C3 120.000 3.000
DB9 C4 C3 H3 120.000 3.000
DB9 C4 C3 C2 120.000 3.000
DB9 H3 C3 C2 120.000 3.000
DB9 C3 C2 C13 120.000 3.000
DB9 C3 C2 C1 120.000 3.000
DB9 C13 C2 C1 120.000 3.000
DB9 C2 C13 N15 120.000 3.000
DB9 C2 C13 N14 120.000 3.000
DB9 N15 C13 N14 120.000 3.000
DB9 C13 N15 HN15 120.000 3.000
DB9 C13 N14 H142 120.000 3.000
DB9 C13 N14 H141 120.000 3.000
DB9 H142 N14 H141 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
DB9 CONST_1 HN27 N27 C25 C23 0.000 0.000 0
DB9 CONST_2 N27 C25 N26 H261 0.000 0.000 0
DB9 var_1 N27 C25 C23 C22 -179.990 20.000 1
DB9 CONST_3 C25 C23 C24 C18 180.000 0.000 0
DB9 CONST_4 C23 C24 C18 N17 180.000 0.000 0
DB9 CONST_5 C24 C18 C19 C21 0.000 0.000 0
DB9 CONST_6 C24 C18 N17 C16 180.000 0.000 0
DB9 CONST_7 C25 C23 C22 C21 180.000 0.000 0
DB9 CONST_8 C23 C22 C21 C19 0.000 0.000 0
DB9 CONST_9 C22 C21 C19 N20 180.000 0.000 0
DB9 CONST_10 C21 C19 N20 C16 180.000 0.000 0
DB9 CONST_11 C19 N20 C16 C11 180.000 0.000 0
DB9 CONST_12 N20 C16 N17 C18 0.000 0.000 0
DB9 var_2 N20 C16 C11 C12 150.024 20.000 1
DB9 CONST_13 C16 C11 C10 C9 180.000 0.000 0
DB9 CONST_14 C11 C10 C9 C8 0.000 0.000 0
DB9 CONST_15 C10 C9 C8 C7 0.000 0.000 0
DB9 CONST_16 C16 C11 C12 C7 180.000 0.000 0
DB9 CONST_17 C11 C12 C7 C5 180.000 0.000 0
DB9 CONST_18 C12 C7 C8 C9 0.000 0.000 0
DB9 CONST_19 C12 C7 C5 C4 180.000 0.000 0
DB9 CONST_20 C7 C5 C6 C1 180.000 0.000 0
DB9 CONST_21 C5 C6 C1 C2 0.000 0.000 0
DB9 CONST_22 C6 C1 C2 C3 0.000 0.000 0
DB9 CONST_23 C7 C5 C4 C3 180.000 0.000 0
DB9 CONST_24 C5 C4 C3 C2 0.000 0.000 0
DB9 CONST_25 C4 C3 C2 C13 180.000 0.000 0
DB9 var_3 C3 C2 C13 N14 -0.046 20.000 1
DB9 CONST_26 C2 C13 N15 HN15 0.000 0.000 0
DB9 CONST_27 C2 C13 N14 H141 180.000 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
DB9 plan-1 C1 0.020
DB9 plan-1 C2 0.020
DB9 plan-1 C6 0.020
DB9 plan-1 H1 0.020
DB9 plan-1 C3 0.020
DB9 plan-1 C4 0.020
DB9 plan-1 C5 0.020
DB9 plan-1 C13 0.020
DB9 plan-1 H3 0.020
DB9 plan-1 H4 0.020
DB9 plan-1 C7 0.020
DB9 plan-1 H6 0.020
DB9 plan-2 C7 0.020
DB9 plan-2 C5 0.020
DB9 plan-2 C8 0.020
DB9 plan-2 C12 0.020
DB9 plan-2 C9 0.020
DB9 plan-2 C10 0.020
DB9 plan-2 C11 0.020
DB9 plan-2 H8 0.020
DB9 plan-2 H9 0.020
DB9 plan-2 H10 0.020
DB9 plan-2 C16 0.020
DB9 plan-2 H12 0.020
DB9 plan-3 C13 0.020
DB9 plan-3 C2 0.020
DB9 plan-3 N14 0.020
DB9 plan-3 N15 0.020
DB9 plan-3 HN15 0.020
DB9 plan-3 H142 0.020
DB9 plan-3 H141 0.020
DB9 plan-4 N14 0.020
DB9 plan-4 C13 0.020
DB9 plan-4 H141 0.020
DB9 plan-4 H142 0.020
DB9 plan-5 C16 0.020
DB9 plan-5 C11 0.020
DB9 plan-5 N17 0.020
DB9 plan-5 N20 0.020
DB9 plan-5 C18 0.020
DB9 plan-5 HN17 0.020
DB9 plan-5 C19 0.020
DB9 plan-5 C24 0.020
DB9 plan-5 C21 0.020
DB9 plan-5 C22 0.020
DB9 plan-5 C23 0.020
DB9 plan-5 H21 0.020
DB9 plan-5 H22 0.020
DB9 plan-5 C25 0.020
DB9 plan-5 H24 0.020
DB9 plan-6 C25 0.020
DB9 plan-6 C23 0.020
DB9 plan-6 N26 0.020
DB9 plan-6 N27 0.020
DB9 plan-6 HN27 0.020
DB9 plan-6 H262 0.020
DB9 plan-6 H261 0.020
DB9 plan-7 N26 0.020
DB9 plan-7 C25 0.020
DB9 plan-7 H261 0.020
DB9 plan-7 H262 0.020
# ------------------------------------------------------
|
