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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
K74 K74 'N-methyl-2-[(4,5,6,7-tetrabromo-1-me' non-polymer 29 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_K74
#
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
K74 BR38 BR BR 0.000 0.000 0.000 0.000
K74 C4 C CR6 0.000 -1.741 0.738 0.001
K74 C5 C CR6 0.000 -1.911 2.109 0.002
K74 BR36 BR BR 0.000 -0.399 3.244 0.002
K74 C6 C CR6 0.000 -3.186 2.658 0.003
K74 BR34 BR BR 0.000 -3.399 4.537 0.004
K74 C1 C CR6 0.000 -4.298 1.844 0.002
K74 BR32 BR BR 0.000 -6.030 2.603 -0.004
K74 C3 C CR56 0.000 -2.850 -0.095 0.000
K74 N17 N NR5 0.000 -3.016 -1.472 -0.001
K74 C40 C CH3 0.000 -1.951 -2.477 -0.002
K74 H40B H H 0.000 -2.290 -3.344 -0.502
K74 H40A H H 0.000 -1.104 -2.086 -0.501
K74 H40 H H 0.000 -1.697 -2.716 0.996
K74 C15 C CR5 0.000 -4.361 -1.716 -0.001
K74 N13 N NRD5 0.000 -5.019 -0.583 0.001
K74 C2 C CR56 0.000 -4.142 0.455 0.002
K74 S20 S S2 0.000 -5.099 -3.316 -0.001
K74 C22 C CH2 0.000 -6.849 -2.855 0.000
K74 H22 H H 0.000 -7.069 -2.263 -0.891
K74 H22A H H 0.000 -7.068 -2.264 0.891
K74 C24 C C 0.000 -7.697 -4.101 -0.001
K74 O28 O O 0.000 -7.170 -5.193 -0.001
K74 N26 N NH1 0.000 -9.041 -4.001 0.000
K74 HN26 H H 0.000 -9.480 -3.092 0.001
K74 C30 C CH3 0.000 -9.865 -5.212 -0.001
K74 H30B H H 0.000 -9.653 -5.788 0.864
K74 H30A H H 0.000 -10.891 -4.946 -0.001
K74 H30 H H 0.000 -9.653 -5.787 -0.866
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
K74 BR38 n/a C4 START
K74 C4 BR38 C3 .
K74 C5 C4 C6 .
K74 BR36 C5 . .
K74 C6 C5 C1 .
K74 BR34 C6 . .
K74 C1 C6 BR32 .
K74 BR32 C1 . .
K74 C3 C4 N17 .
K74 N17 C3 C15 .
K74 C40 N17 H40 .
K74 H40B C40 . .
K74 H40A C40 . .
K74 H40 C40 . .
K74 C15 N17 S20 .
K74 N13 C15 C2 .
K74 C2 N13 . .
K74 S20 C15 C22 .
K74 C22 S20 C24 .
K74 H22 C22 . .
K74 H22A C22 . .
K74 C24 C22 N26 .
K74 O28 C24 . .
K74 N26 C24 C30 .
K74 HN26 N26 . .
K74 C30 N26 H30 .
K74 H30B C30 . .
K74 H30A C30 . .
K74 H30 C30 . END
K74 C1 C2 . ADD
K74 C2 C3 . 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
K74 C1 C2 double 1.490 0.020
K74 C1 C6 single 1.487 0.020
K74 BR32 C1 single 1.890 0.020
K74 C2 C3 single 1.490 0.020
K74 C2 N13 single 1.350 0.020
K74 C3 C4 double 1.490 0.020
K74 N17 C3 single 1.337 0.020
K74 C5 C4 single 1.487 0.020
K74 C4 BR38 single 1.890 0.020
K74 C6 C5 double 1.487 0.020
K74 BR36 C5 single 1.890 0.020
K74 BR34 C6 single 1.890 0.020
K74 N13 C15 double 1.350 0.020
K74 C15 N17 single 1.337 0.020
K74 S20 C15 single 1.745 0.020
K74 C40 N17 single 1.485 0.020
K74 C22 S20 single 1.762 0.020
K74 C24 C22 single 1.510 0.020
K74 N26 C24 single 1.330 0.020
K74 O28 C24 double 1.220 0.020
K74 C30 N26 single 1.450 0.020
K74 H22 C22 single 1.092 0.020
K74 H22A C22 single 1.092 0.020
K74 HN26 N26 single 1.010 0.020
K74 H30 C30 single 1.059 0.020
K74 H30A C30 single 1.059 0.020
K74 H30B C30 single 1.059 0.020
K74 H40 C40 single 1.059 0.020
K74 H40A C40 single 1.059 0.020
K74 H40B C40 single 1.059 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
K74 BR38 C4 C5 120.000 3.000
K74 BR38 C4 C3 120.000 3.000
K74 C5 C4 C3 120.000 3.000
K74 C4 C5 BR36 120.000 3.000
K74 C4 C5 C6 120.000 3.000
K74 BR36 C5 C6 120.000 3.000
K74 C5 C6 BR34 120.000 3.000
K74 C5 C6 C1 120.000 3.000
K74 BR34 C6 C1 120.000 3.000
K74 C6 C1 BR32 120.000 3.000
K74 C6 C1 C2 120.000 3.000
K74 BR32 C1 C2 120.000 3.000
K74 C4 C3 N17 120.000 3.000
K74 C4 C3 C2 120.000 3.000
K74 N17 C3 C2 108.000 3.000
K74 C3 N17 C40 126.000 3.000
K74 C3 N17 C15 108.000 3.000
K74 C40 N17 C15 126.000 3.000
K74 N17 C40 H40B 109.470 3.000
K74 N17 C40 H40A 109.470 3.000
K74 N17 C40 H40 109.470 3.000
K74 H40B C40 H40A 109.470 3.000
K74 H40B C40 H40 109.470 3.000
K74 H40A C40 H40 109.470 3.000
K74 N17 C15 N13 108.000 3.000
K74 N17 C15 S20 108.000 3.000
K74 N13 C15 S20 108.000 3.000
K74 C15 N13 C2 108.000 3.000
K74 N13 C2 C1 132.000 3.000
K74 N13 C2 C3 108.000 3.000
K74 C1 C2 C3 120.000 3.000
K74 C15 S20 C22 100.004 3.000
K74 S20 C22 H22 109.500 3.000
K74 S20 C22 H22A 109.500 3.000
K74 S20 C22 C24 109.500 3.000
K74 H22 C22 H22A 107.900 3.000
K74 H22 C22 C24 109.470 3.000
K74 H22A C22 C24 109.470 3.000
K74 C22 C24 O28 120.500 3.000
K74 C22 C24 N26 116.500 3.000
K74 O28 C24 N26 123.000 3.000
K74 C24 N26 HN26 120.000 3.000
K74 C24 N26 C30 121.500 3.000
K74 HN26 N26 C30 118.500 3.000
K74 N26 C30 H30B 109.470 3.000
K74 N26 C30 H30A 109.470 3.000
K74 N26 C30 H30 109.470 3.000
K74 H30B C30 H30A 109.470 3.000
K74 H30B C30 H30 109.470 3.000
K74 H30A C30 H30 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
K74 CONST_1 BR38 C4 C5 C6 180.000 0.000 0
K74 CONST_2 C4 C5 C6 C1 0.000 0.000 0
K74 CONST_3 C5 C6 C1 BR32 180.000 0.000 0
K74 CONST_4 C6 C1 C2 N13 180.000 0.000 0
K74 CONST_5 BR38 C4 C3 N17 0.000 0.000 0
K74 CONST_6 C4 C3 N17 C15 180.000 0.000 0
K74 var_1 C3 N17 C40 H40 89.982 20.000 1
K74 CONST_7 C3 N17 C15 S20 180.000 0.000 0
K74 CONST_8 N17 C15 N13 C2 0.000 0.000 0
K74 CONST_9 C15 N13 C2 C1 180.000 0.000 0
K74 CONST_10 N13 C2 C3 C4 180.000 0.000 0
K74 var_2 N17 C15 S20 C22 -179.981 20.000 1
K74 var_3 C15 S20 C22 C24 179.994 20.000 1
K74 var_4 S20 C22 C24 N26 179.984 20.000 3
K74 CONST_11 C22 C24 N26 C30 180.000 0.000 0
K74 var_5 C24 N26 C30 H30 -59.978 20.000 1
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
K74 plan-1 C1 0.020
K74 plan-1 C2 0.020
K74 plan-1 C6 0.020
K74 plan-1 BR32 0.020
K74 plan-1 C4 0.020
K74 plan-1 C5 0.020
K74 plan-1 C3 0.020
K74 plan-1 N13 0.020
K74 plan-1 C15 0.020
K74 plan-1 N17 0.020
K74 plan-1 BR38 0.020
K74 plan-1 BR36 0.020
K74 plan-1 BR34 0.020
K74 plan-1 S20 0.020
K74 plan-1 C40 0.020
K74 plan-2 C24 0.020
K74 plan-2 C22 0.020
K74 plan-2 N26 0.020
K74 plan-2 O28 0.020
K74 plan-2 HN26 0.020
K74 plan-3 N26 0.020
K74 plan-3 C24 0.020
K74 plan-3 C30 0.020
K74 plan-3 HN26 0.020
# ------------------------------------------------------
|
