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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
S91 S91 '"[4-({5-(AMINOCARBONYL)-4-[(3-METHYL' non-polymer 46 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_S91
#
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
S91 O3 O O 0.000 0.000 0.000 0.000
S91 C13 C C 0.000 -0.898 -0.821 0.041
S91 N5 N NH2 0.000 -0.607 -2.137 0.038
S91 HN52 H H 0.000 0.356 -2.447 0.003
S91 HN51 H H 0.000 -1.351 -2.824 0.072
S91 C10 C CR6 0.000 -2.300 -0.375 0.093
S91 C9 C CR6 0.000 -2.634 0.988 -0.056
S91 N3 N NH1 0.000 -1.651 1.935 -0.259
S91 HN3 H H 0.000 -0.705 1.645 -0.466
S91 C17 C CR6 0.000 -1.962 3.294 -0.178
S91 C16 C CR16 0.000 -3.247 3.734 -0.471
S91 H16 H H 0.000 -4.009 3.022 -0.763
S91 C15 C CR16 0.000 -3.551 5.079 -0.391
S91 H15 H H 0.000 -4.553 5.421 -0.621
S91 C18 C CR16 0.000 -0.986 4.212 0.190
S91 H18 H H 0.000 0.019 3.875 0.410
S91 C19 C CR6 0.000 -1.299 5.554 0.275
S91 C20 C CH3 0.000 -0.242 6.549 0.682
S91 H203 H H 0.000 0.709 6.198 0.375
S91 H202 H H 0.000 -0.440 7.482 0.221
S91 H201 H H 0.000 -0.253 6.665 1.734
S91 C14 C CR16 0.000 -2.579 5.988 -0.018
S91 H14 H H 0.000 -2.821 7.041 0.045
S91 C11 C CR16 0.000 -3.338 -1.291 0.301
S91 H11 H H 0.000 -3.123 -2.345 0.427
S91 N2 N NRD6 0.000 -4.582 -0.853 0.341
S91 C12 C CR6 0.000 -4.860 0.438 0.193
S91 N1 N NRD6 0.000 -3.913 1.343 -0.002
S91 N4 N NH1 0.000 -6.177 0.847 0.243
S91 HN4 H H 0.000 -6.401 1.832 0.225
S91 C4 C CR6 0.000 -7.203 -0.101 0.318
S91 C3 C CR16 0.000 -8.364 0.186 1.023
S91 H3 H H 0.000 -8.478 1.143 1.516
S91 C2 C CR16 0.000 -9.375 -0.753 1.094
S91 H2 H H 0.000 -10.282 -0.531 1.643
S91 C5 C CR16 0.000 -7.063 -1.328 -0.318
S91 H5 H H 0.000 -6.161 -1.551 -0.875
S91 C6 C CR16 0.000 -8.075 -2.265 -0.237
S91 H6 H H 0.000 -7.964 -3.225 -0.725
S91 C1 C CR6 0.000 -9.231 -1.977 0.466
S91 C7 C CH2 0.000 -10.336 -2.998 0.546
S91 H71 H H 0.000 -10.875 -2.877 1.489
S91 H72 H H 0.000 -9.908 -4.001 0.499
S91 C8 C C 0.000 -11.286 -2.801 -0.606
S91 O1 O OC -0.500 -12.282 -3.548 -0.731
S91 O2 O OC -0.500 -11.081 -1.890 -1.439
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
S91 O3 n/a C13 START
S91 C13 O3 C10 .
S91 N5 C13 HN51 .
S91 HN52 N5 . .
S91 HN51 N5 . .
S91 C10 C13 C11 .
S91 C9 C10 N3 .
S91 N3 C9 C17 .
S91 HN3 N3 . .
S91 C17 N3 C18 .
S91 C16 C17 C15 .
S91 H16 C16 . .
S91 C15 C16 H15 .
S91 H15 C15 . .
S91 C18 C17 C19 .
S91 H18 C18 . .
S91 C19 C18 C14 .
S91 C20 C19 H201 .
S91 H203 C20 . .
S91 H202 C20 . .
S91 H201 C20 . .
S91 C14 C19 H14 .
S91 H14 C14 . .
S91 C11 C10 N2 .
S91 H11 C11 . .
S91 N2 C11 C12 .
S91 C12 N2 N4 .
S91 N1 C12 . .
S91 N4 C12 C4 .
S91 HN4 N4 . .
S91 C4 N4 C5 .
S91 C3 C4 C2 .
S91 H3 C3 . .
S91 C2 C3 H2 .
S91 H2 C2 . .
S91 C5 C4 C6 .
S91 H5 C5 . .
S91 C6 C5 C1 .
S91 H6 C6 . .
S91 C1 C6 C7 .
S91 C7 C1 C8 .
S91 H71 C7 . .
S91 H72 C7 . .
S91 C8 C7 O2 .
S91 O1 C8 . .
S91 O2 C8 . END
S91 C1 C2 . ADD
S91 N1 C9 . ADD
S91 C14 C15 . 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
S91 C1 C2 single 1.390 0.020
S91 C1 C6 double 1.390 0.020
S91 C7 C1 single 1.511 0.020
S91 C2 C3 double 1.390 0.020
S91 H2 C2 single 1.083 0.020
S91 C3 C4 single 1.390 0.020
S91 H3 C3 single 1.083 0.020
S91 C5 C4 double 1.390 0.020
S91 C4 N4 single 1.350 0.020
S91 C6 C5 single 1.390 0.020
S91 H5 C5 single 1.083 0.020
S91 H6 C6 single 1.083 0.020
S91 C8 C7 single 1.510 0.020
S91 H71 C7 single 1.092 0.020
S91 H72 C7 single 1.092 0.020
S91 O1 C8 deloc 1.250 0.020
S91 O2 C8 deloc 1.250 0.020
S91 N1 C9 double 1.350 0.020
S91 N1 C12 single 1.350 0.020
S91 C9 C10 single 1.487 0.020
S91 N3 C9 single 1.350 0.020
S91 C11 C10 double 1.390 0.020
S91 C10 C13 single 1.500 0.020
S91 N2 C11 single 1.337 0.020
S91 H11 C11 single 1.083 0.020
S91 C12 N2 double 1.350 0.020
S91 N4 C12 single 1.350 0.020
S91 C13 O3 double 1.220 0.020
S91 N5 C13 single 1.332 0.020
S91 C17 N3 single 1.350 0.020
S91 HN3 N3 single 1.010 0.020
S91 HN4 N4 single 1.010 0.020
S91 HN51 N5 single 1.010 0.020
S91 HN52 N5 single 1.010 0.020
S91 C14 C15 double 1.390 0.020
S91 C14 C19 single 1.390 0.020
S91 H14 C14 single 1.083 0.020
S91 C15 C16 single 1.390 0.020
S91 H15 C15 single 1.083 0.020
S91 C16 C17 double 1.390 0.020
S91 H16 C16 single 1.083 0.020
S91 C18 C17 single 1.390 0.020
S91 C19 C18 double 1.390 0.020
S91 H18 C18 single 1.083 0.020
S91 C20 C19 single 1.506 0.020
S91 H201 C20 single 1.059 0.020
S91 H202 C20 single 1.059 0.020
S91 H203 C20 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
S91 O3 C13 N5 123.000 3.000
S91 O3 C13 C10 120.500 3.000
S91 N5 C13 C10 120.000 3.000
S91 C13 N5 HN52 120.000 3.000
S91 C13 N5 HN51 120.000 3.000
S91 HN52 N5 HN51 120.000 3.000
S91 C13 C10 C9 120.000 3.000
S91 C13 C10 C11 120.000 3.000
S91 C9 C10 C11 120.000 3.000
S91 C10 C9 N3 120.000 3.000
S91 C10 C9 N1 120.000 3.000
S91 N3 C9 N1 120.000 3.000
S91 C9 N3 HN3 120.000 3.000
S91 C9 N3 C17 120.000 3.000
S91 HN3 N3 C17 120.000 3.000
S91 N3 C17 C16 120.000 3.000
S91 N3 C17 C18 120.000 3.000
S91 C16 C17 C18 120.000 3.000
S91 C17 C16 H16 120.000 3.000
S91 C17 C16 C15 120.000 3.000
S91 H16 C16 C15 120.000 3.000
S91 C16 C15 H15 120.000 3.000
S91 C16 C15 C14 120.000 3.000
S91 H15 C15 C14 120.000 3.000
S91 C17 C18 H18 120.000 3.000
S91 C17 C18 C19 120.000 3.000
S91 H18 C18 C19 120.000 3.000
S91 C18 C19 C20 120.000 3.000
S91 C18 C19 C14 120.000 3.000
S91 C20 C19 C14 120.000 3.000
S91 C19 C20 H203 109.470 3.000
S91 C19 C20 H202 109.470 3.000
S91 C19 C20 H201 109.470 3.000
S91 H203 C20 H202 109.470 3.000
S91 H203 C20 H201 109.470 3.000
S91 H202 C20 H201 109.470 3.000
S91 C19 C14 H14 120.000 3.000
S91 C19 C14 C15 120.000 3.000
S91 H14 C14 C15 120.000 3.000
S91 C10 C11 H11 120.000 3.000
S91 C10 C11 N2 120.000 3.000
S91 H11 C11 N2 120.000 3.000
S91 C11 N2 C12 120.000 3.000
S91 N2 C12 N1 120.000 3.000
S91 N2 C12 N4 120.000 3.000
S91 N1 C12 N4 120.000 3.000
S91 C12 N1 C9 120.000 3.000
S91 C12 N4 HN4 120.000 3.000
S91 C12 N4 C4 120.000 3.000
S91 HN4 N4 C4 120.000 3.000
S91 N4 C4 C3 120.000 3.000
S91 N4 C4 C5 120.000 3.000
S91 C3 C4 C5 120.000 3.000
S91 C4 C3 H3 120.000 3.000
S91 C4 C3 C2 120.000 3.000
S91 H3 C3 C2 120.000 3.000
S91 C3 C2 H2 120.000 3.000
S91 C3 C2 C1 120.000 3.000
S91 H2 C2 C1 120.000 3.000
S91 C4 C5 H5 120.000 3.000
S91 C4 C5 C6 120.000 3.000
S91 H5 C5 C6 120.000 3.000
S91 C5 C6 H6 120.000 3.000
S91 C5 C6 C1 120.000 3.000
S91 H6 C6 C1 120.000 3.000
S91 C6 C1 C7 120.000 3.000
S91 C6 C1 C2 120.000 3.000
S91 C7 C1 C2 120.000 3.000
S91 C1 C7 H71 109.470 3.000
S91 C1 C7 H72 109.470 3.000
S91 C1 C7 C8 109.470 3.000
S91 H71 C7 H72 107.900 3.000
S91 H71 C7 C8 109.470 3.000
S91 H72 C7 C8 109.470 3.000
S91 C7 C8 O1 118.500 3.000
S91 C7 C8 O2 118.500 3.000
S91 O1 C8 O2 123.000 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
S91 CONST_1 O3 C13 N5 HN51 180.000 0.000 0
S91 var_1 O3 C13 C10 C11 -172.327 20.000 1
S91 CONST_2 C13 C10 C9 N3 0.000 0.000 0
S91 var_2 C10 C9 N3 C17 -169.122 20.000 1
S91 var_3 C9 N3 C17 C18 152.373 20.000 1
S91 CONST_3 N3 C17 C16 C15 180.000 0.000 0
S91 CONST_4 C17 C16 C15 C14 0.000 0.000 0
S91 CONST_5 N3 C17 C18 C19 180.000 0.000 0
S91 CONST_6 C17 C18 C19 C14 0.000 0.000 0
S91 var_4 C18 C19 C20 H201 -90.292 20.000 1
S91 CONST_7 C18 C19 C14 C15 0.000 0.000 0
S91 CONST_8 C19 C14 C15 C16 0.000 0.000 0
S91 CONST_9 C13 C10 C11 N2 180.000 0.000 0
S91 CONST_10 C10 C11 N2 C12 0.000 0.000 0
S91 CONST_11 C11 N2 C12 N4 180.000 0.000 0
S91 CONST_12 N2 C12 N1 C9 0.000 0.000 0
S91 CONST_13 C12 N1 C9 C10 0.000 0.000 0
S91 var_5 N2 C12 N4 C4 -6.106 20.000 1
S91 var_6 C12 N4 C4 C5 -33.461 20.000 1
S91 CONST_14 N4 C4 C3 C2 180.000 0.000 0
S91 CONST_15 C4 C3 C2 C1 0.000 0.000 0
S91 CONST_16 N4 C4 C5 C6 180.000 0.000 0
S91 CONST_17 C4 C5 C6 C1 0.000 0.000 0
S91 CONST_18 C5 C6 C1 C7 180.000 0.000 0
S91 CONST_19 C6 C1 C2 C3 0.000 0.000 0
S91 var_7 C6 C1 C7 C8 -89.942 20.000 2
S91 var_8 C1 C7 C8 O2 -0.030 20.000 3
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
S91 plan-1 C1 0.020
S91 plan-1 C2 0.020
S91 plan-1 C6 0.020
S91 plan-1 C7 0.020
S91 plan-1 C3 0.020
S91 plan-1 C4 0.020
S91 plan-1 C5 0.020
S91 plan-1 H2 0.020
S91 plan-1 H3 0.020
S91 plan-1 N4 0.020
S91 plan-1 H5 0.020
S91 plan-1 H6 0.020
S91 plan-1 HN4 0.020
S91 plan-2 C8 0.020
S91 plan-2 C7 0.020
S91 plan-2 O1 0.020
S91 plan-2 O2 0.020
S91 plan-3 N1 0.020
S91 plan-3 C9 0.020
S91 plan-3 C12 0.020
S91 plan-3 C10 0.020
S91 plan-3 C11 0.020
S91 plan-3 N2 0.020
S91 plan-3 N3 0.020
S91 plan-3 C13 0.020
S91 plan-3 H11 0.020
S91 plan-3 N4 0.020
S91 plan-3 HN3 0.020
S91 plan-3 HN4 0.020
S91 plan-4 C13 0.020
S91 plan-4 C10 0.020
S91 plan-4 O3 0.020
S91 plan-4 N5 0.020
S91 plan-4 HN52 0.020
S91 plan-4 HN51 0.020
S91 plan-5 N3 0.020
S91 plan-5 C9 0.020
S91 plan-5 C17 0.020
S91 plan-5 HN3 0.020
S91 plan-6 N4 0.020
S91 plan-6 C4 0.020
S91 plan-6 C12 0.020
S91 plan-6 HN4 0.020
S91 plan-7 N5 0.020
S91 plan-7 C13 0.020
S91 plan-7 HN51 0.020
S91 plan-7 HN52 0.020
S91 plan-8 C14 0.020
S91 plan-8 C15 0.020
S91 plan-8 C19 0.020
S91 plan-8 H14 0.020
S91 plan-8 C16 0.020
S91 plan-8 C17 0.020
S91 plan-8 C18 0.020
S91 plan-8 H15 0.020
S91 plan-8 H16 0.020
S91 plan-8 N3 0.020
S91 plan-8 H18 0.020
S91 plan-8 C20 0.020
S91 plan-8 HN3 0.020
# ------------------------------------------------------
|
