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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
964 964 '"3-(4-{2-[2-(2-BROMO-ACETYLAMINO)-ET' non-polymer 57 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_964
#
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
964 O14 O O 0.000 0.000 0.000 0.000
964 C12 C C 0.000 -1.055 -0.023 -0.597
964 N11 N NH1 0.000 -1.103 0.335 -1.895
964 H11 H H 0.000 -1.982 0.316 -2.392
964 C10 C CH2 0.000 0.120 0.752 -2.585
964 H101 H H 0.000 0.846 -0.063 -2.562
964 H102 H H 0.000 0.540 1.626 -2.084
964 C9 C CH2 0.000 -0.208 1.104 -4.037
964 H91 H H 0.000 -0.936 1.918 -4.058
964 H92 H H 0.000 -0.629 0.228 -4.536
964 S8 S S2 0.000 1.305 1.621 -4.892
964 S7 S S2 0.000 2.432 -0.079 -4.680
964 C6 C CH2 0.000 1.950 -0.966 -6.187
964 H61 H H 0.000 0.872 -1.143 -6.175
964 H62 H H 0.000 2.474 -1.922 -6.229
964 C5 C CH2 0.000 2.317 -0.126 -7.412
964 H51 H H 0.000 3.395 0.051 -7.422
964 H52 H H 0.000 1.793 0.831 -7.368
964 N4 N NH1 0.000 1.928 -0.843 -8.629
964 H4 H H 0.000 1.489 -1.750 -8.563
964 C2 C C 0.000 2.154 -0.291 -9.838
964 O3 O O 0.000 2.681 0.798 -9.918
964 C1 C CH3 0.000 1.754 -1.028 -11.090
964 H13A H H 0.000 2.263 -1.956 -11.133
964 H12 H H 0.000 0.709 -1.200 -11.080
964 H11A H H 0.000 2.007 -0.447 -11.939
964 C13 C CH1 0.000 -2.313 -0.452 0.113
964 H13 H H 0.000 -2.735 -1.333 -0.390
964 C19 C CH2 0.000 -1.984 -0.803 1.565
964 H191 H H 0.000 -1.564 0.073 2.064
964 H192 H H 0.000 -1.256 -1.617 1.587
964 C18 C CH2 0.000 -3.261 -1.239 2.286
964 H182 H H 0.000 -3.026 -1.491 3.322
964 H181 H H 0.000 -3.679 -2.115 1.786
964 C15 C CH2 0.000 -3.330 0.689 0.082
964 H151 H H 0.000 -3.564 0.939 -0.955
964 H152 H H 0.000 -2.910 1.565 0.581
964 C16 C CH2 0.000 -4.607 0.253 0.803
964 H161 H H 0.000 -5.026 -0.622 0.302
964 H162 H H 0.000 -5.334 1.067 0.780
964 C17 C CH1 0.000 -4.279 -0.098 2.255
964 H17 H H 0.000 -3.857 0.783 2.758
964 N20 N NH1 0.000 -5.502 -0.515 2.946
964 H20 H H 0.000 -5.773 -1.488 2.949
964 C21 C C 0.000 -6.266 0.399 3.576
964 O23 O O 0.000 -5.940 1.569 3.572
964 C22 C CR6 0.000 -7.504 -0.024 4.274
964 C24 C CR6 0.000 -7.442 -0.491 5.596
964 C29 C C 0.000 -6.142 -0.558 6.302
964 O30 O OC -0.500 -6.075 -1.067 7.443
964 O31 O OC -0.500 -5.110 -0.107 5.756
964 N28 N NRD6 0.000 -8.675 0.033 3.650
964 C27 C CR16 0.000 -9.774 -0.344 4.274
964 H27 H H 0.000 -10.727 -0.298 3.762
964 C26 C CR16 0.000 -9.714 -0.801 5.585
964 H26 H H 0.000 -10.621 -1.108 6.091
964 N25 N NRD6 0.000 -8.558 -0.862 6.215
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
964 O14 n/a C12 START
964 C12 O14 C13 .
964 N11 C12 C10 .
964 H11 N11 . .
964 C10 N11 C9 .
964 H101 C10 . .
964 H102 C10 . .
964 C9 C10 S8 .
964 H91 C9 . .
964 H92 C9 . .
964 S8 C9 S7 .
964 S7 S8 C6 .
964 C6 S7 C5 .
964 H61 C6 . .
964 H62 C6 . .
964 C5 C6 N4 .
964 H51 C5 . .
964 H52 C5 . .
964 N4 C5 C2 .
964 H4 N4 . .
964 C2 N4 C1 .
964 O3 C2 . .
964 C1 C2 H11A .
964 H13A C1 . .
964 H12 C1 . .
964 H11A C1 . .
964 C13 C12 C15 .
964 H13 C13 . .
964 C19 C13 C18 .
964 H191 C19 . .
964 H192 C19 . .
964 C18 C19 H181 .
964 H182 C18 . .
964 H181 C18 . .
964 C15 C13 C16 .
964 H151 C15 . .
964 H152 C15 . .
964 C16 C15 C17 .
964 H161 C16 . .
964 H162 C16 . .
964 C17 C16 N20 .
964 H17 C17 . .
964 N20 C17 C21 .
964 H20 N20 . .
964 C21 N20 C22 .
964 O23 C21 . .
964 C22 C21 N28 .
964 C24 C22 C29 .
964 C29 C24 O31 .
964 O30 C29 . .
964 O31 C29 . .
964 N28 C22 C27 .
964 C27 N28 C26 .
964 H27 C27 . .
964 C26 C27 N25 .
964 H26 C26 . .
964 N25 C26 . END
964 C24 N25 . ADD
964 C17 C18 . 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
964 O31 C29 deloc 1.250 0.020
964 C1 C2 single 1.500 0.020
964 H11A C1 single 1.059 0.020
964 H12 C1 single 1.059 0.020
964 H13A C1 single 1.059 0.020
964 C2 N4 single 1.330 0.020
964 O3 C2 double 1.220 0.020
964 N4 C5 single 1.450 0.020
964 H4 N4 single 1.010 0.020
964 O30 C29 deloc 1.250 0.020
964 C29 C24 single 1.500 0.020
964 C24 N25 double 1.350 0.020
964 C24 C22 single 1.487 0.020
964 N25 C26 single 1.337 0.020
964 C26 C27 double 1.390 0.020
964 H26 C26 single 1.083 0.020
964 C27 N28 single 1.337 0.020
964 H27 C27 single 1.083 0.020
964 N28 C22 double 1.350 0.020
964 C22 C21 single 1.500 0.020
964 O23 C21 double 1.220 0.020
964 C21 N20 single 1.330 0.020
964 N20 C17 single 1.450 0.020
964 H20 N20 single 1.010 0.020
964 C17 C18 single 1.524 0.020
964 C17 C16 single 1.524 0.020
964 H17 C17 single 1.099 0.020
964 C18 C19 single 1.524 0.020
964 H181 C18 single 1.092 0.020
964 H182 C18 single 1.092 0.020
964 C19 C13 single 1.524 0.020
964 H191 C19 single 1.092 0.020
964 H192 C19 single 1.092 0.020
964 C16 C15 single 1.524 0.020
964 H161 C16 single 1.092 0.020
964 H162 C16 single 1.092 0.020
964 C15 C13 single 1.524 0.020
964 H151 C15 single 1.092 0.020
964 H152 C15 single 1.092 0.020
964 C13 C12 single 1.500 0.020
964 H13 C13 single 1.099 0.020
964 C12 O14 double 1.220 0.020
964 N11 C12 single 1.330 0.020
964 C10 N11 single 1.450 0.020
964 H11 N11 single 1.010 0.020
964 C9 C10 single 1.524 0.020
964 H101 C10 single 1.092 0.020
964 H102 C10 single 1.092 0.020
964 S8 C9 single 1.762 0.020
964 H91 C9 single 1.092 0.020
964 H92 C9 single 1.092 0.020
964 C6 S7 single 1.762 0.020
964 S7 S8 single 2.000 0.020
964 C5 C6 single 1.524 0.020
964 H51 C5 single 1.092 0.020
964 H52 C5 single 1.092 0.020
964 H61 C6 single 1.092 0.020
964 H62 C6 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
964 O14 C12 N11 123.000 3.000
964 O14 C12 C13 120.500 3.000
964 N11 C12 C13 116.500 3.000
964 C12 N11 H11 120.000 3.000
964 C12 N11 C10 121.500 3.000
964 H11 N11 C10 118.500 3.000
964 N11 C10 H101 109.470 3.000
964 N11 C10 H102 109.470 3.000
964 N11 C10 C9 112.000 3.000
964 H101 C10 H102 107.900 3.000
964 H101 C10 C9 109.470 3.000
964 H102 C10 C9 109.470 3.000
964 C10 C9 H91 109.470 3.000
964 C10 C9 H92 109.470 3.000
964 C10 C9 S8 109.500 3.000
964 H91 C9 H92 107.900 3.000
964 H91 C9 S8 109.500 3.000
964 H92 C9 S8 109.500 3.000
964 C9 S8 S7 99.983 3.000
964 S8 S7 C6 99.989 3.000
964 S7 C6 H61 109.500 3.000
964 S7 C6 H62 109.500 3.000
964 S7 C6 C5 109.500 3.000
964 H61 C6 H62 107.900 3.000
964 H61 C6 C5 109.470 3.000
964 H62 C6 C5 109.470 3.000
964 C6 C5 H51 109.470 3.000
964 C6 C5 H52 109.470 3.000
964 C6 C5 N4 112.000 3.000
964 H51 C5 H52 107.900 3.000
964 H51 C5 N4 109.470 3.000
964 H52 C5 N4 109.470 3.000
964 C5 N4 H4 118.500 3.000
964 C5 N4 C2 121.500 3.000
964 H4 N4 C2 120.000 3.000
964 N4 C2 O3 123.000 3.000
964 N4 C2 C1 116.500 3.000
964 O3 C2 C1 123.000 3.000
964 C2 C1 H13A 109.470 3.000
964 C2 C1 H12 109.470 3.000
964 C2 C1 H11A 109.470 3.000
964 H13A C1 H12 109.470 3.000
964 H13A C1 H11A 109.470 3.000
964 H12 C1 H11A 109.470 3.000
964 C12 C13 H13 108.810 3.000
964 C12 C13 C19 109.470 3.000
964 C12 C13 C15 109.470 3.000
964 H13 C13 C19 108.340 3.000
964 H13 C13 C15 108.340 3.000
964 C19 C13 C15 109.470 3.000
964 C13 C19 H191 109.470 3.000
964 C13 C19 H192 109.470 3.000
964 C13 C19 C18 111.000 3.000
964 H191 C19 H192 107.900 3.000
964 H191 C19 C18 109.470 3.000
964 H192 C19 C18 109.470 3.000
964 C19 C18 H182 109.470 3.000
964 C19 C18 H181 109.470 3.000
964 C19 C18 C17 111.000 3.000
964 H182 C18 H181 107.900 3.000
964 H182 C18 C17 109.470 3.000
964 H181 C18 C17 109.470 3.000
964 C13 C15 H151 109.470 3.000
964 C13 C15 H152 109.470 3.000
964 C13 C15 C16 111.000 3.000
964 H151 C15 H152 107.900 3.000
964 H151 C15 C16 109.470 3.000
964 H152 C15 C16 109.470 3.000
964 C15 C16 H161 109.470 3.000
964 C15 C16 H162 109.470 3.000
964 C15 C16 C17 111.000 3.000
964 H161 C16 H162 107.900 3.000
964 H161 C16 C17 109.470 3.000
964 H162 C16 C17 109.470 3.000
964 C16 C17 H17 108.340 3.000
964 C16 C17 N20 110.000 3.000
964 C16 C17 C18 109.470 3.000
964 H17 C17 N20 108.550 3.000
964 H17 C17 C18 108.340 3.000
964 N20 C17 C18 110.000 3.000
964 C17 N20 H20 118.500 3.000
964 C17 N20 C21 121.500 3.000
964 H20 N20 C21 120.000 3.000
964 N20 C21 O23 123.000 3.000
964 N20 C21 C22 120.000 3.000
964 O23 C21 C22 120.500 3.000
964 C21 C22 C24 120.000 3.000
964 C21 C22 N28 120.000 3.000
964 C24 C22 N28 120.000 3.000
964 C22 C24 C29 120.000 3.000
964 C22 C24 N25 120.000 3.000
964 C29 C24 N25 120.000 3.000
964 C24 C29 O30 120.000 3.000
964 C24 C29 O31 120.000 3.000
964 O30 C29 O31 123.000 3.000
964 C22 N28 C27 120.000 3.000
964 N28 C27 H27 120.000 3.000
964 N28 C27 C26 120.000 3.000
964 H27 C27 C26 120.000 3.000
964 C27 C26 H26 120.000 3.000
964 C27 C26 N25 120.000 3.000
964 H26 C26 N25 120.000 3.000
964 C26 N25 C24 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
964 CONST_1 O14 C12 N11 C10 0.000 0.000 0
964 var_1 C12 N11 C10 C9 -179.970 20.000 3
964 var_2 N11 C10 C9 S8 179.965 20.000 3
964 var_3 C10 C9 S8 S7 59.970 20.000 1
964 var_4 C9 S8 S7 C6 90.032 20.000 1
964 var_5 S8 S7 C6 C5 60.041 20.000 1
964 var_6 S7 C6 C5 N4 -179.991 20.000 3
964 var_7 C6 C5 N4 C2 179.951 20.000 3
964 CONST_2 C5 N4 C2 C1 180.000 0.000 0
964 var_8 N4 C2 C1 H11A -179.992 20.000 1
964 var_9 O14 C12 C13 C15 120.022 20.000 3
964 var_10 C12 C13 C19 C18 180.000 20.000 3
964 var_11 C13 C19 C18 C17 -60.000 20.000 3
964 var_12 C12 C13 C15 C16 180.000 20.000 3
964 var_13 C13 C15 C16 C17 60.000 20.000 3
964 var_14 C15 C16 C17 N20 180.000 20.000 3
964 var_15 C16 C17 C18 C19 60.000 20.000 3
964 var_16 C16 C17 N20 C21 -89.998 20.000 3
964 CONST_3 C17 N20 C21 C22 180.000 0.000 0
964 var_17 N20 C21 C22 N28 -94.407 20.000 1
964 CONST_4 C21 C22 C24 C29 0.000 0.000 0
964 CONST_5 C22 C24 N25 C26 0.000 0.000 0
964 var_18 C22 C24 C29 O31 5.232 20.000 1
964 CONST_6 C21 C22 N28 C27 180.000 0.000 0
964 CONST_7 C22 N28 C27 C26 0.000 0.000 0
964 CONST_8 N28 C27 C26 N25 0.000 0.000 0
964 CONST_9 C27 C26 N25 C24 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
964 chir_01 C17 N20 C18 C16 negativ
964 chir_02 C13 C19 C15 C12 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
964 plan-1 C2 0.020
964 plan-1 C1 0.020
964 plan-1 N4 0.020
964 plan-1 O3 0.020
964 plan-1 H4 0.020
964 plan-2 N4 0.020
964 plan-2 C2 0.020
964 plan-2 C5 0.020
964 plan-2 H4 0.020
964 plan-3 C29 0.020
964 plan-3 O31 0.020
964 plan-3 O30 0.020
964 plan-3 C24 0.020
964 plan-4 C24 0.020
964 plan-4 C29 0.020
964 plan-4 N25 0.020
964 plan-4 C22 0.020
964 plan-4 C26 0.020
964 plan-4 C27 0.020
964 plan-4 N28 0.020
964 plan-4 H26 0.020
964 plan-4 H27 0.020
964 plan-4 C21 0.020
964 plan-5 C21 0.020
964 plan-5 C22 0.020
964 plan-5 O23 0.020
964 plan-5 N20 0.020
964 plan-5 H20 0.020
964 plan-6 N20 0.020
964 plan-6 C21 0.020
964 plan-6 C17 0.020
964 plan-6 H20 0.020
964 plan-7 C12 0.020
964 plan-7 C13 0.020
964 plan-7 O14 0.020
964 plan-7 N11 0.020
964 plan-7 H11 0.020
964 plan-8 N11 0.020
964 plan-8 C12 0.020
964 plan-8 C10 0.020
964 plan-8 H11 0.020
# ------------------------------------------------------
|
