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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
KMB KMB '2-AMINO-6-AMINOMETHYL-8-PHENYLSULFAN' non-polymer 38 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KMB
#
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
KMB O1 O O 0.000 0.000 0.000 0.000
KMB C7 C CR6 0.000 -1.197 0.129 0.180
KMB N1 N NR16 0.000 -1.708 0.270 1.425
KMB HN1 H H 0.000 -1.071 0.270 2.247
KMB C8 C CR6 0.000 -3.053 0.411 1.611
KMB N2 N NH2 0.000 -3.524 0.551 2.892
KMB HN22 H H 0.000 -2.883 0.546 3.676
KMB HN21 H H 0.000 -4.517 0.659 3.062
KMB N3 N NRD6 0.000 -3.914 0.421 0.625
KMB C41 C CR66 0.000 -2.140 0.136 -0.946
KMB C5 C CR16 0.000 -1.713 -0.008 -2.265
KMB H5 H H 0.000 -0.661 -0.133 -2.488
KMB C6 C CR6 0.000 -2.634 0.011 -3.277
KMB C4 C CH2 0.000 -2.176 -0.138 -4.704
KMB H41 H H 0.000 -2.959 -0.625 -5.288
KMB H42 H H 0.000 -1.270 -0.746 -4.733
KMB N4 N NH2 0.000 -1.895 1.189 -5.269
KMB HN42 H H 0.000 -2.020 2.022 -4.706
KMB HN41 H H 0.000 -1.574 1.280 -6.226
KMB C3 C CR66 0.000 -3.516 0.287 -0.663
KMB C2 C CR6 0.000 -4.433 0.298 -1.718
KMB C1 C CR16 0.000 -3.988 0.160 -3.001
KMB H1 H H 0.000 -4.700 0.167 -3.817
KMB C9 C CH2 0.000 -5.905 0.458 -1.441
KMB H91 H H 0.000 -6.381 0.961 -2.285
KMB H92 H H 0.000 -6.041 1.057 -0.538
KMB S1 S S2 0.000 -6.658 -1.174 -1.204
KMB C10 C CR6 0.000 -8.329 -0.701 -0.905
KMB C15 C CR16 0.000 -9.294 -1.670 -0.664
KMB H15 H H 0.000 -9.021 -2.718 -0.658
KMB C14 C CR16 0.000 -10.603 -1.295 -0.431
KMB H14 H H 0.000 -11.356 -2.050 -0.243
KMB C13 C CR16 0.000 -10.952 0.042 -0.438
KMB H13 H H 0.000 -11.979 0.333 -0.255
KMB C12 C CR16 0.000 -9.993 1.010 -0.677
KMB H12 H H 0.000 -10.271 2.056 -0.685
KMB C11 C CR16 0.000 -8.682 0.643 -0.904
KMB H11 H H 0.000 -7.930 1.402 -1.082
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
KMB O1 n/a C7 START
KMB C7 O1 C41 .
KMB N1 C7 C8 .
KMB HN1 N1 . .
KMB C8 N1 N3 .
KMB N2 C8 HN21 .
KMB HN22 N2 . .
KMB HN21 N2 . .
KMB N3 C8 . .
KMB C41 C7 C3 .
KMB C5 C41 C6 .
KMB H5 C5 . .
KMB C6 C5 C4 .
KMB C4 C6 N4 .
KMB H41 C4 . .
KMB H42 C4 . .
KMB N4 C4 HN41 .
KMB HN42 N4 . .
KMB HN41 N4 . .
KMB C3 C41 C2 .
KMB C2 C3 C9 .
KMB C1 C2 H1 .
KMB H1 C1 . .
KMB C9 C2 S1 .
KMB H91 C9 . .
KMB H92 C9 . .
KMB S1 C9 C10 .
KMB C10 S1 C15 .
KMB C15 C10 C14 .
KMB H15 C15 . .
KMB C14 C15 C13 .
KMB H14 C14 . .
KMB C13 C14 C12 .
KMB H13 C13 . .
KMB C12 C13 C11 .
KMB H12 C12 . .
KMB C11 C12 H11 .
KMB H11 C11 . END
KMB C6 C1 . ADD
KMB C3 N3 . ADD
KMB C10 C11 . 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
KMB N4 C4 single 1.450 0.020
KMB C4 C6 single 1.511 0.020
KMB H41 C4 single 1.092 0.020
KMB H42 C4 single 1.092 0.020
KMB HN41 N4 single 1.010 0.020
KMB HN42 N4 single 1.010 0.020
KMB C6 C1 double 1.390 0.020
KMB C6 C5 single 1.390 0.020
KMB C1 C2 single 1.390 0.020
KMB H1 C1 single 1.083 0.020
KMB C2 C3 double 1.490 0.020
KMB C9 C2 single 1.511 0.020
KMB C3 N3 single 1.350 0.020
KMB C3 C41 single 1.490 0.020
KMB N3 C8 double 1.350 0.020
KMB N2 C8 single 1.355 0.020
KMB C8 N1 single 1.337 0.020
KMB HN21 N2 single 1.010 0.020
KMB HN22 N2 single 1.010 0.020
KMB N1 C7 single 1.337 0.020
KMB HN1 N1 single 1.040 0.020
KMB C7 O1 double 1.250 0.020
KMB C41 C7 single 1.490 0.020
KMB C5 C41 double 1.390 0.020
KMB H5 C5 single 1.083 0.020
KMB S1 C9 single 1.762 0.020
KMB H91 C9 single 1.092 0.020
KMB H92 C9 single 1.092 0.020
KMB C10 S1 single 1.695 0.020
KMB C10 C11 double 1.390 0.020
KMB C15 C10 single 1.390 0.020
KMB C11 C12 single 1.390 0.020
KMB H11 C11 single 1.083 0.020
KMB C12 C13 double 1.390 0.020
KMB H12 C12 single 1.083 0.020
KMB C13 C14 single 1.390 0.020
KMB H13 C13 single 1.083 0.020
KMB C14 C15 double 1.390 0.020
KMB H14 C14 single 1.083 0.020
KMB H15 C15 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
KMB O1 C7 N1 120.000 3.000
KMB O1 C7 C41 120.000 3.000
KMB N1 C7 C41 120.000 3.000
KMB C7 N1 HN1 120.000 3.000
KMB C7 N1 C8 120.000 3.000
KMB HN1 N1 C8 120.000 3.000
KMB N1 C8 N2 120.000 3.000
KMB N1 C8 N3 120.000 3.000
KMB N2 C8 N3 120.000 3.000
KMB C8 N2 HN22 120.000 3.000
KMB C8 N2 HN21 120.000 3.000
KMB HN22 N2 HN21 120.000 3.000
KMB C8 N3 C3 120.000 3.000
KMB C7 C41 C5 120.000 3.000
KMB C7 C41 C3 120.000 3.000
KMB C5 C41 C3 120.000 3.000
KMB C41 C5 H5 120.000 3.000
KMB C41 C5 C6 120.000 3.000
KMB H5 C5 C6 120.000 3.000
KMB C5 C6 C4 120.000 3.000
KMB C5 C6 C1 120.000 3.000
KMB C4 C6 C1 120.000 3.000
KMB C6 C4 H41 109.470 3.000
KMB C6 C4 H42 109.470 3.000
KMB C6 C4 N4 109.500 3.000
KMB H41 C4 H42 107.900 3.000
KMB H41 C4 N4 109.470 3.000
KMB H42 C4 N4 109.470 3.000
KMB C4 N4 HN42 120.000 3.000
KMB C4 N4 HN41 120.000 3.000
KMB HN42 N4 HN41 120.000 3.000
KMB C41 C3 C2 120.000 3.000
KMB C41 C3 N3 120.000 3.000
KMB C2 C3 N3 120.000 3.000
KMB C3 C2 C1 120.000 3.000
KMB C3 C2 C9 120.000 3.000
KMB C1 C2 C9 120.000 3.000
KMB C2 C1 H1 120.000 3.000
KMB C2 C1 C6 120.000 3.000
KMB H1 C1 C6 120.000 3.000
KMB C2 C9 H91 109.470 3.000
KMB C2 C9 H92 109.470 3.000
KMB C2 C9 S1 109.500 3.000
KMB H91 C9 H92 107.900 3.000
KMB H91 C9 S1 109.500 3.000
KMB H92 C9 S1 109.500 3.000
KMB C9 S1 C10 100.040 3.000
KMB S1 C10 C15 120.000 3.000
KMB S1 C10 C11 120.000 3.000
KMB C15 C10 C11 120.000 3.000
KMB C10 C15 H15 120.000 3.000
KMB C10 C15 C14 120.000 3.000
KMB H15 C15 C14 120.000 3.000
KMB C15 C14 H14 120.000 3.000
KMB C15 C14 C13 120.000 3.000
KMB H14 C14 C13 120.000 3.000
KMB C14 C13 H13 120.000 3.000
KMB C14 C13 C12 120.000 3.000
KMB H13 C13 C12 120.000 3.000
KMB C13 C12 H12 120.000 3.000
KMB C13 C12 C11 120.000 3.000
KMB H12 C12 C11 120.000 3.000
KMB C12 C11 H11 120.000 3.000
KMB C12 C11 C10 120.000 3.000
KMB H11 C11 C10 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
KMB CONST_1 O1 C7 N1 C8 180.000 0.000 0
KMB CONST_2 C7 N1 C8 N3 0.000 0.000 0
KMB CONST_3 N1 C8 N2 HN21 179.909 0.000 0
KMB CONST_4 N1 C8 N3 C3 0.000 0.000 0
KMB CONST_5 O1 C7 C41 C3 180.000 0.000 0
KMB CONST_6 C7 C41 C5 C6 180.000 0.000 0
KMB CONST_7 C41 C5 C6 C4 180.000 0.000 0
KMB CONST_8 C5 C6 C1 C2 0.000 0.000 0
KMB var_1 C5 C6 C4 N4 -90.231 20.000 2
KMB var_2 C6 C4 N4 HN41 -179.995 20.000 1
KMB CONST_9 C7 C41 C3 C2 180.000 0.000 0
KMB CONST_10 C41 C3 N3 C8 0.000 0.000 0
KMB CONST_11 C41 C3 C2 C9 180.000 0.000 0
KMB CONST_12 C3 C2 C1 C6 0.000 0.000 0
KMB var_3 C3 C2 C9 S1 -89.961 20.000 2
KMB var_4 C2 C9 S1 C10 179.994 20.000 1
KMB var_5 C9 S1 C10 C15 -179.987 20.000 1
KMB CONST_13 S1 C10 C11 C12 180.000 0.000 0
KMB CONST_14 S1 C10 C15 C14 180.000 0.000 0
KMB CONST_15 C10 C15 C14 C13 0.000 0.000 0
KMB CONST_16 C15 C14 C13 C12 0.000 0.000 0
KMB CONST_17 C14 C13 C12 C11 0.000 0.000 0
KMB CONST_18 C13 C12 C11 C10 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
KMB plan-1 N4 0.020
KMB plan-1 C4 0.020
KMB plan-1 HN41 0.020
KMB plan-1 HN42 0.020
KMB plan-2 C6 0.020
KMB plan-2 C4 0.020
KMB plan-2 C1 0.020
KMB plan-2 C5 0.020
KMB plan-2 C2 0.020
KMB plan-2 H1 0.020
KMB plan-2 C3 0.020
KMB plan-2 C9 0.020
KMB plan-2 N3 0.020
KMB plan-2 C41 0.020
KMB plan-2 C8 0.020
KMB plan-2 N1 0.020
KMB plan-2 C7 0.020
KMB plan-2 N2 0.020
KMB plan-2 HN1 0.020
KMB plan-2 O1 0.020
KMB plan-2 H5 0.020
KMB plan-2 HN22 0.020
KMB plan-2 HN21 0.020
KMB plan-3 N2 0.020
KMB plan-3 C8 0.020
KMB plan-3 HN21 0.020
KMB plan-3 HN22 0.020
KMB plan-4 C10 0.020
KMB plan-4 S1 0.020
KMB plan-4 C11 0.020
KMB plan-4 C15 0.020
KMB plan-4 C12 0.020
KMB plan-4 C13 0.020
KMB plan-4 C14 0.020
KMB plan-4 H11 0.020
KMB plan-4 H12 0.020
KMB plan-4 H13 0.020
KMB plan-4 H14 0.020
KMB plan-4 H15 0.020
# ------------------------------------------------------
|
