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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
AP9 AP9 '(2S)-2-({6-[(3-AMINO-5-CHLOROPHENYL)' non-polymer 54 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AP9
#
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
AP9 CL1 CL CL 0.000 0.000 0.000 0.000
AP9 C5A C CR6 0.000 -1.678 0.025 -0.444
AP9 C4A C CR16 0.000 -2.193 1.108 -1.134
AP9 H4A H H 0.000 -1.549 1.938 -1.396
AP9 C3A C CR6 0.000 -3.536 1.131 -1.491
AP9 N10 N NH2 0.000 -4.054 2.224 -2.188
AP9 H12A H H 0.000 -3.458 3.009 -2.442
AP9 H11 H H 0.000 -5.036 2.253 -2.455
AP9 C2A C CR16 0.000 -4.361 0.067 -1.153
AP9 H2A H H 0.000 -5.408 0.083 -1.430
AP9 C6A C CR16 0.000 -2.500 -1.033 -0.100
AP9 H6A H H 0.000 -2.097 -1.874 0.449
AP9 C1A C CR6 0.000 -3.842 -1.017 -0.460
AP9 N6 N NH1 0.000 -4.670 -2.090 -0.117
AP9 HN6 H H 0.000 -4.295 -3.028 -0.088
AP9 C6 C CR6 0.000 -6.004 -1.868 0.181
AP9 C5 C CR56 0.000 -6.874 -2.943 0.421
AP9 N7 N NRD5 0.000 -6.738 -4.292 0.439
AP9 C8 C CR15 0.000 -7.883 -4.840 0.723
AP9 H8 H H 0.000 -8.060 -5.906 0.803
AP9 N9 N NR5 0.000 -8.829 -3.874 0.905
AP9 C9 C CH1 0.000 -10.239 -4.092 1.239
AP9 H9 H H 0.000 -10.751 -3.123 1.322
AP9 C11 C CH3 0.000 -10.338 -4.837 2.572
AP9 H113 H H 0.000 -11.357 -4.996 2.814
AP9 H112 H H 0.000 -9.845 -5.771 2.493
AP9 H111 H H 0.000 -9.881 -4.261 3.335
AP9 C10 C CH3 0.000 -10.900 -4.926 0.138
AP9 H103 H H 0.000 -10.831 -4.411 -0.785
AP9 H102 H H 0.000 -10.407 -5.861 0.058
AP9 H101 H H 0.000 -11.919 -5.085 0.378
AP9 C4 C CR56 0.000 -8.218 -2.660 0.720
AP9 N3 N NRD6 0.000 -8.616 -1.393 0.771
AP9 N1 N NRD6 0.000 -6.487 -0.632 0.247
AP9 C2 C CR6 0.000 -7.763 -0.409 0.533
AP9 N2 N NH1 0.000 -8.217 0.898 0.589
AP9 HN2 H H 0.000 -9.186 1.087 0.806
AP9 C12 C CH1 0.000 -7.293 2.007 0.335
AP9 H12 H H 0.000 -6.565 1.709 -0.432
AP9 C13 C CH1 0.000 -8.080 3.224 -0.153
AP9 H13 H H 0.000 -8.765 3.560 0.638
AP9 C16 C CH3 0.000 -8.884 2.845 -1.399
AP9 H163 H H 0.000 -9.558 2.063 -1.160
AP9 H162 H H 0.000 -9.429 3.687 -1.739
AP9 H161 H H 0.000 -8.224 2.521 -2.162
AP9 C14 C CH3 0.000 -7.107 4.354 -0.499
AP9 H143 H H 0.000 -7.640 5.161 -0.931
AP9 H142 H H 0.000 -6.622 4.685 0.383
AP9 H141 H H 0.000 -6.384 4.001 -1.188
AP9 C15 C CH2 0.000 -6.556 2.362 1.628
AP9 H151 H H 0.000 -5.813 3.135 1.422
AP9 H152 H H 0.000 -6.056 1.472 2.016
AP9 O1 O OH1 0.000 -7.493 2.844 2.594
AP9 HO1 H H 0.000 -7.026 3.068 3.411
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
AP9 CL1 n/a C5A START
AP9 C5A CL1 C6A .
AP9 C4A C5A C3A .
AP9 H4A C4A . .
AP9 C3A C4A C2A .
AP9 N10 C3A H11 .
AP9 H12A N10 . .
AP9 H11 N10 . .
AP9 C2A C3A H2A .
AP9 H2A C2A . .
AP9 C6A C5A C1A .
AP9 H6A C6A . .
AP9 C1A C6A N6 .
AP9 N6 C1A C6 .
AP9 HN6 N6 . .
AP9 C6 N6 N1 .
AP9 C5 C6 N7 .
AP9 N7 C5 C8 .
AP9 C8 N7 N9 .
AP9 H8 C8 . .
AP9 N9 C8 C4 .
AP9 C9 N9 C10 .
AP9 H9 C9 . .
AP9 C11 C9 H111 .
AP9 H113 C11 . .
AP9 H112 C11 . .
AP9 H111 C11 . .
AP9 C10 C9 H101 .
AP9 H103 C10 . .
AP9 H102 C10 . .
AP9 H101 C10 . .
AP9 C4 N9 N3 .
AP9 N3 C4 . .
AP9 N1 C6 C2 .
AP9 C2 N1 N2 .
AP9 N2 C2 C12 .
AP9 HN2 N2 . .
AP9 C12 N2 C15 .
AP9 H12 C12 . .
AP9 C13 C12 C14 .
AP9 H13 C13 . .
AP9 C16 C13 H161 .
AP9 H163 C16 . .
AP9 H162 C16 . .
AP9 H161 C16 . .
AP9 C14 C13 H141 .
AP9 H143 C14 . .
AP9 H142 C14 . .
AP9 H141 C14 . .
AP9 C15 C12 O1 .
AP9 H151 C15 . .
AP9 H152 C15 . .
AP9 O1 C15 HO1 .
AP9 HO1 O1 . END
AP9 C2 N3 . ADD
AP9 C4 C5 . ADD
AP9 C1A C2A . 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
AP9 O1 C15 single 1.432 0.020
AP9 HO1 O1 single 0.967 0.020
AP9 C15 C12 single 1.524 0.020
AP9 H151 C15 single 1.092 0.020
AP9 H152 C15 single 1.092 0.020
AP9 C13 C12 single 1.524 0.020
AP9 C12 N2 single 1.450 0.020
AP9 H12 C12 single 1.099 0.020
AP9 C14 C13 single 1.524 0.020
AP9 C16 C13 single 1.524 0.020
AP9 H13 C13 single 1.099 0.020
AP9 H141 C14 single 1.059 0.020
AP9 H142 C14 single 1.059 0.020
AP9 H143 C14 single 1.059 0.020
AP9 H161 C16 single 1.059 0.020
AP9 H162 C16 single 1.059 0.020
AP9 H163 C16 single 1.059 0.020
AP9 N2 C2 single 1.350 0.020
AP9 HN2 N2 single 1.010 0.020
AP9 C2 N3 double 1.350 0.020
AP9 C2 N1 single 1.350 0.020
AP9 N3 C4 single 1.355 0.020
AP9 C4 C5 double 1.490 0.020
AP9 C4 N9 single 1.337 0.020
AP9 N7 C5 single 1.350 0.020
AP9 C5 C6 single 1.490 0.020
AP9 C8 N7 double 1.350 0.020
AP9 N9 C8 single 1.337 0.020
AP9 H8 C8 single 1.083 0.020
AP9 C9 N9 single 1.485 0.020
AP9 C10 C9 single 1.524 0.020
AP9 C11 C9 single 1.524 0.020
AP9 H9 C9 single 1.099 0.020
AP9 H101 C10 single 1.059 0.020
AP9 H102 C10 single 1.059 0.020
AP9 H103 C10 single 1.059 0.020
AP9 H111 C11 single 1.059 0.020
AP9 H112 C11 single 1.059 0.020
AP9 H113 C11 single 1.059 0.020
AP9 N1 C6 double 1.350 0.020
AP9 C6 N6 single 1.350 0.020
AP9 N6 C1A single 1.350 0.020
AP9 HN6 N6 single 1.010 0.020
AP9 C1A C2A single 1.390 0.020
AP9 C1A C6A double 1.390 0.020
AP9 C2A C3A double 1.390 0.020
AP9 H2A C2A single 1.083 0.020
AP9 N10 C3A single 1.355 0.020
AP9 C3A C4A single 1.390 0.020
AP9 H11 N10 single 1.010 0.020
AP9 H12A N10 single 1.010 0.020
AP9 C4A C5A double 1.390 0.020
AP9 H4A C4A single 1.083 0.020
AP9 C5A CL1 single 1.795 0.020
AP9 C6A C5A single 1.390 0.020
AP9 H6A C6A 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
AP9 CL1 C5A C4A 120.000 3.000
AP9 CL1 C5A C6A 120.000 3.000
AP9 C4A C5A C6A 120.000 3.000
AP9 C5A C4A H4A 120.000 3.000
AP9 C5A C4A C3A 120.000 3.000
AP9 H4A C4A C3A 120.000 3.000
AP9 C4A C3A N10 120.000 3.000
AP9 C4A C3A C2A 120.000 3.000
AP9 N10 C3A C2A 120.000 3.000
AP9 C3A N10 H12A 120.000 3.000
AP9 C3A N10 H11 120.000 3.000
AP9 H12A N10 H11 120.000 3.000
AP9 C3A C2A H2A 120.000 3.000
AP9 C3A C2A C1A 120.000 3.000
AP9 H2A C2A C1A 120.000 3.000
AP9 C5A C6A H6A 120.000 3.000
AP9 C5A C6A C1A 120.000 3.000
AP9 H6A C6A C1A 120.000 3.000
AP9 C6A C1A N6 120.000 3.000
AP9 C6A C1A C2A 120.000 3.000
AP9 N6 C1A C2A 120.000 3.000
AP9 C1A N6 HN6 120.000 3.000
AP9 C1A N6 C6 120.000 3.000
AP9 HN6 N6 C6 120.000 3.000
AP9 N6 C6 C5 120.000 3.000
AP9 N6 C6 N1 120.000 3.000
AP9 C5 C6 N1 120.000 3.000
AP9 C6 C5 N7 132.000 3.000
AP9 C6 C5 C4 120.000 3.000
AP9 N7 C5 C4 108.000 3.000
AP9 C5 N7 C8 108.000 3.000
AP9 N7 C8 H8 126.000 3.000
AP9 N7 C8 N9 108.000 3.000
AP9 H8 C8 N9 126.000 3.000
AP9 C8 N9 C9 126.000 3.000
AP9 C8 N9 C4 108.000 3.000
AP9 C9 N9 C4 126.000 3.000
AP9 N9 C9 H9 109.470 3.000
AP9 N9 C9 C11 109.500 3.000
AP9 N9 C9 C10 109.500 3.000
AP9 H9 C9 C11 108.340 3.000
AP9 H9 C9 C10 108.340 3.000
AP9 C11 C9 C10 111.000 3.000
AP9 C9 C11 H113 109.470 3.000
AP9 C9 C11 H112 109.470 3.000
AP9 C9 C11 H111 109.470 3.000
AP9 H113 C11 H112 109.470 3.000
AP9 H113 C11 H111 109.470 3.000
AP9 H112 C11 H111 109.470 3.000
AP9 C9 C10 H103 109.470 3.000
AP9 C9 C10 H102 109.470 3.000
AP9 C9 C10 H101 109.470 3.000
AP9 H103 C10 H102 109.470 3.000
AP9 H103 C10 H101 109.470 3.000
AP9 H102 C10 H101 109.470 3.000
AP9 N9 C4 N3 132.000 3.000
AP9 N9 C4 C5 108.000 3.000
AP9 N3 C4 C5 120.000 3.000
AP9 C4 N3 C2 120.000 3.000
AP9 C6 N1 C2 120.000 3.000
AP9 N1 C2 N2 120.000 3.000
AP9 N1 C2 N3 120.000 3.000
AP9 N2 C2 N3 120.000 3.000
AP9 C2 N2 HN2 120.000 3.000
AP9 C2 N2 C12 120.000 3.000
AP9 HN2 N2 C12 118.500 3.000
AP9 N2 C12 H12 108.550 3.000
AP9 N2 C12 C13 110.000 3.000
AP9 N2 C12 C15 110.000 3.000
AP9 H12 C12 C13 108.340 3.000
AP9 H12 C12 C15 108.340 3.000
AP9 C13 C12 C15 111.000 3.000
AP9 C12 C13 H13 108.340 3.000
AP9 C12 C13 C16 111.000 3.000
AP9 C12 C13 C14 111.000 3.000
AP9 H13 C13 C16 108.340 3.000
AP9 H13 C13 C14 108.340 3.000
AP9 C16 C13 C14 111.000 3.000
AP9 C13 C16 H163 109.470 3.000
AP9 C13 C16 H162 109.470 3.000
AP9 C13 C16 H161 109.470 3.000
AP9 H163 C16 H162 109.470 3.000
AP9 H163 C16 H161 109.470 3.000
AP9 H162 C16 H161 109.470 3.000
AP9 C13 C14 H143 109.470 3.000
AP9 C13 C14 H142 109.470 3.000
AP9 C13 C14 H141 109.470 3.000
AP9 H143 C14 H142 109.470 3.000
AP9 H143 C14 H141 109.470 3.000
AP9 H142 C14 H141 109.470 3.000
AP9 C12 C15 H151 109.470 3.000
AP9 C12 C15 H152 109.470 3.000
AP9 C12 C15 O1 109.470 3.000
AP9 H151 C15 H152 107.900 3.000
AP9 H151 C15 O1 109.470 3.000
AP9 H152 C15 O1 109.470 3.000
AP9 C15 O1 HO1 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
AP9 CONST_1 CL1 C5A C4A C3A 180.000 0.000 0
AP9 CONST_2 C5A C4A C3A C2A 0.000 0.000 0
AP9 CONST_3 C4A C3A N10 H11 -179.936 0.000 0
AP9 CONST_4 C4A C3A C2A C1A 0.000 0.000 0
AP9 CONST_5 CL1 C5A C6A C1A 180.000 0.000 0
AP9 CONST_6 C5A C6A C1A N6 180.000 0.000 0
AP9 CONST_7 C6A C1A C2A C3A 0.000 0.000 0
AP9 var_1 C6A C1A N6 C6 146.645 20.000 1
AP9 var_2 C1A N6 C6 N1 -5.198 20.000 1
AP9 CONST_8 N6 C6 C5 N7 0.000 0.000 0
AP9 CONST_9 C6 C5 N7 C8 180.000 0.000 0
AP9 CONST_10 C5 N7 C8 N9 0.000 0.000 0
AP9 CONST_11 N7 C8 N9 C4 0.000 0.000 0
AP9 var_3 C8 N9 C9 C10 -60.066 20.000 1
AP9 var_4 N9 C9 C11 H111 60.024 20.000 3
AP9 var_5 N9 C9 C10 H101 -179.978 20.000 3
AP9 CONST_12 C8 N9 C4 N3 180.000 0.000 0
AP9 CONST_13 N9 C4 C5 C6 180.000 0.000 0
AP9 CONST_14 N9 C4 N3 C2 180.000 0.000 0
AP9 CONST_15 N6 C6 N1 C2 180.000 0.000 0
AP9 CONST_16 C6 N1 C2 N2 180.000 0.000 0
AP9 CONST_17 N1 C2 N3 C4 0.000 0.000 0
AP9 var_6 N1 C2 N2 C12 0.003 20.000 1
AP9 var_7 C2 N2 C12 C15 -85.004 20.000 3
AP9 var_8 N2 C12 C13 C14 -176.619 20.000 3
AP9 var_9 C12 C13 C16 H161 -59.970 20.000 3
AP9 var_10 C12 C13 C14 H141 54.169 20.000 3
AP9 var_11 N2 C12 C15 O1 -64.244 20.000 3
AP9 var_12 C12 C15 O1 HO1 -179.940 20.000 1
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
AP9 chir_01 C12 C15 C13 N2 positiv
AP9 chir_02 C13 C12 C14 C16 negativ
AP9 chir_03 C9 N9 C10 C11 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
AP9 plan-1 N2 0.020
AP9 plan-1 C12 0.020
AP9 plan-1 C2 0.020
AP9 plan-1 HN2 0.020
AP9 plan-2 C2 0.020
AP9 plan-2 N2 0.020
AP9 plan-2 N3 0.020
AP9 plan-2 N1 0.020
AP9 plan-2 C6 0.020
AP9 plan-2 C4 0.020
AP9 plan-2 C5 0.020
AP9 plan-2 N9 0.020
AP9 plan-2 N7 0.020
AP9 plan-2 C8 0.020
AP9 plan-2 H8 0.020
AP9 plan-2 C9 0.020
AP9 plan-2 N6 0.020
AP9 plan-2 HN2 0.020
AP9 plan-2 HN6 0.020
AP9 plan-3 N6 0.020
AP9 plan-3 C6 0.020
AP9 plan-3 C1A 0.020
AP9 plan-3 HN6 0.020
AP9 plan-4 C1A 0.020
AP9 plan-4 N6 0.020
AP9 plan-4 C2A 0.020
AP9 plan-4 C6A 0.020
AP9 plan-4 C3A 0.020
AP9 plan-4 C4A 0.020
AP9 plan-4 C5A 0.020
AP9 plan-4 H2A 0.020
AP9 plan-4 N10 0.020
AP9 plan-4 H4A 0.020
AP9 plan-4 CL1 0.020
AP9 plan-4 H6A 0.020
AP9 plan-4 HN6 0.020
AP9 plan-4 H12A 0.020
AP9 plan-4 H11 0.020
AP9 plan-5 N10 0.020
AP9 plan-5 C3A 0.020
AP9 plan-5 H11 0.020
AP9 plan-5 H12A 0.020
# ------------------------------------------------------
|
