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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
WR1 WR1 'NALPHA-[(BENZYLOXY)CARBONYL]-N-[(1R)' non-polymer 55 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_WR1
#
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
WR1 O2 O O 0.000 0.000 0.000 0.000
WR1 C3 C C 0.000 -0.553 0.587 0.929
WR1 C2 C CH2 0.000 -0.996 -0.132 2.197
WR1 H21A H H 0.000 -2.068 0.039 2.315
WR1 H22A H H 0.000 -0.462 0.320 3.035
WR1 C1 C CH2 0.000 -0.719 -1.628 2.164
WR1 H11A H H 0.000 -1.235 -2.066 1.307
WR1 H12A H H 0.000 -1.098 -2.079 3.084
WR1 O1 O OH1 0.000 0.678 -1.871 2.055
WR1 HO1 H H 0.000 0.822 -2.773 1.738
WR1 C4 C CH1 0.000 -0.793 2.091 0.899
WR1 H4 H H 0.000 -1.651 2.329 1.543
WR1 C5 C CH3 0.000 0.428 2.836 1.406
WR1 H53 H H 0.000 1.263 2.596 0.801
WR1 H52 H H 0.000 0.247 3.878 1.362
WR1 H51 H H 0.000 0.622 2.553 2.407
WR1 N1 N NH1 0.000 -1.113 2.447 -0.458
WR1 HN1 H H 0.000 -0.361 2.740 -1.066
WR1 C6 C C 0.000 -2.403 2.410 -0.978
WR1 O3 O O 0.000 -3.404 2.075 -0.348
WR1 C7 C CH1 0.000 -2.439 2.785 -2.456
WR1 H7 H H 0.000 -1.458 2.573 -2.904
WR1 C8 C CH2 0.000 -2.752 4.277 -2.620
WR1 H81 H H 0.000 -2.202 4.819 -1.847
WR1 H82 H H 0.000 -3.824 4.412 -2.464
WR1 C9 C CR6 0.000 -2.368 4.808 -3.979
WR1 C14 C CR16 0.000 -3.293 4.771 -5.010
WR1 H14 H H 0.000 -4.283 4.365 -4.842
WR1 C13 C CR16 0.000 -2.938 5.262 -6.266
WR1 H13 H H 0.000 -3.653 5.239 -7.079
WR1 C12 C CR16 0.000 -1.661 5.783 -6.475
WR1 H12 H H 0.000 -1.385 6.164 -7.451
WR1 C11 C CR16 0.000 -0.740 5.814 -5.429
WR1 H11 H H 0.000 0.251 6.219 -5.591
WR1 C10 C CR16 0.000 -1.096 5.323 -4.172
WR1 H10 H H 0.000 -0.384 5.344 -3.356
WR1 N2 N NH1 0.000 -3.431 1.949 -3.083
WR1 HN2 H H 0.000 -4.372 2.307 -3.164
WR1 C15 C C 0.000 -3.171 0.687 -3.580
WR1 O4 O O 0.000 -2.083 0.120 -3.554
WR1 O5 O O2 0.000 -4.311 0.154 -4.111
WR1 C16 C CH2 0.000 -4.187 -1.160 -4.666
WR1 H161 H H 0.000 -3.860 -1.856 -3.890
WR1 H162 H H 0.000 -3.454 -1.149 -5.475
WR1 C17 C CR6 0.000 -5.518 -1.595 -5.201
WR1 C22 C CR16 0.000 -5.854 -1.315 -6.521
WR1 H22 H H 0.000 -5.156 -0.786 -7.159
WR1 C21 C CR16 0.000 -7.093 -1.717 -7.020
WR1 H21 H H 0.000 -7.360 -1.501 -8.047
WR1 C20 C CR16 0.000 -7.988 -2.400 -6.194
WR1 H20 H H 0.000 -8.950 -2.713 -6.581
WR1 C19 C CR16 0.000 -7.645 -2.677 -4.871
WR1 H19 H H 0.000 -8.340 -3.206 -4.231
WR1 C18 C CR16 0.000 -6.406 -2.273 -4.373
WR1 H18 H H 0.000 -6.137 -2.487 -3.346
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
WR1 O2 n/a C3 START
WR1 C3 O2 C4 .
WR1 C2 C3 C1 .
WR1 H21A C2 . .
WR1 H22A C2 . .
WR1 C1 C2 O1 .
WR1 H11A C1 . .
WR1 H12A C1 . .
WR1 O1 C1 HO1 .
WR1 HO1 O1 . .
WR1 C4 C3 N1 .
WR1 H4 C4 . .
WR1 C5 C4 H51 .
WR1 H53 C5 . .
WR1 H52 C5 . .
WR1 H51 C5 . .
WR1 N1 C4 C6 .
WR1 HN1 N1 . .
WR1 C6 N1 C7 .
WR1 O3 C6 . .
WR1 C7 C6 N2 .
WR1 H7 C7 . .
WR1 C8 C7 C9 .
WR1 H81 C8 . .
WR1 H82 C8 . .
WR1 C9 C8 C14 .
WR1 C14 C9 C13 .
WR1 H14 C14 . .
WR1 C13 C14 C12 .
WR1 H13 C13 . .
WR1 C12 C13 C11 .
WR1 H12 C12 . .
WR1 C11 C12 C10 .
WR1 H11 C11 . .
WR1 C10 C11 H10 .
WR1 H10 C10 . .
WR1 N2 C7 C15 .
WR1 HN2 N2 . .
WR1 C15 N2 O5 .
WR1 O4 C15 . .
WR1 O5 C15 C16 .
WR1 C16 O5 C17 .
WR1 H161 C16 . .
WR1 H162 C16 . .
WR1 C17 C16 C22 .
WR1 C22 C17 C21 .
WR1 H22 C22 . .
WR1 C21 C22 C20 .
WR1 H21 C21 . .
WR1 C20 C21 C19 .
WR1 H20 C20 . .
WR1 C19 C20 C18 .
WR1 H19 C19 . .
WR1 C18 C19 H18 .
WR1 H18 C18 . END
WR1 C17 C18 . ADD
WR1 C9 C10 . 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
WR1 O4 C15 double 1.220 0.020
WR1 O5 C15 single 1.454 0.020
WR1 C15 N2 single 1.330 0.020
WR1 C16 O5 single 1.426 0.020
WR1 C17 C16 single 1.511 0.020
WR1 H161 C16 single 1.092 0.020
WR1 H162 C16 single 1.092 0.020
WR1 C17 C18 single 1.390 0.020
WR1 C22 C17 double 1.390 0.020
WR1 C18 C19 double 1.390 0.020
WR1 H18 C18 single 1.083 0.020
WR1 C19 C20 single 1.390 0.020
WR1 H19 C19 single 1.083 0.020
WR1 C20 C21 double 1.390 0.020
WR1 H20 C20 single 1.083 0.020
WR1 C21 C22 single 1.390 0.020
WR1 H21 C21 single 1.083 0.020
WR1 H22 C22 single 1.083 0.020
WR1 N2 C7 single 1.450 0.020
WR1 HN2 N2 single 1.010 0.020
WR1 C7 C6 single 1.500 0.020
WR1 C8 C7 single 1.524 0.020
WR1 H7 C7 single 1.099 0.020
WR1 C9 C8 single 1.511 0.020
WR1 H81 C8 single 1.092 0.020
WR1 H82 C8 single 1.092 0.020
WR1 C14 C9 double 1.390 0.020
WR1 C9 C10 single 1.390 0.020
WR1 C10 C11 double 1.390 0.020
WR1 H10 C10 single 1.083 0.020
WR1 C11 C12 single 1.390 0.020
WR1 H11 C11 single 1.083 0.020
WR1 C12 C13 double 1.390 0.020
WR1 H12 C12 single 1.083 0.020
WR1 C13 C14 single 1.390 0.020
WR1 H13 C13 single 1.083 0.020
WR1 H14 C14 single 1.083 0.020
WR1 O3 C6 double 1.220 0.020
WR1 C6 N1 single 1.330 0.020
WR1 N1 C4 single 1.450 0.020
WR1 HN1 N1 single 1.010 0.020
WR1 C4 C3 single 1.500 0.020
WR1 C5 C4 single 1.524 0.020
WR1 H4 C4 single 1.099 0.020
WR1 H51 C5 single 1.059 0.020
WR1 H52 C5 single 1.059 0.020
WR1 H53 C5 single 1.059 0.020
WR1 C2 C3 single 1.510 0.020
WR1 C3 O2 double 1.220 0.020
WR1 C1 C2 single 1.524 0.020
WR1 H21A C2 single 1.092 0.020
WR1 H22A C2 single 1.092 0.020
WR1 O1 C1 single 1.432 0.020
WR1 H11A C1 single 1.092 0.020
WR1 H12A C1 single 1.092 0.020
WR1 HO1 O1 single 0.967 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
WR1 O2 C3 C2 120.500 3.000
WR1 O2 C3 C4 120.500 3.000
WR1 C2 C3 C4 120.000 3.000
WR1 C3 C2 H21A 109.470 3.000
WR1 C3 C2 H22A 109.470 3.000
WR1 C3 C2 C1 109.470 3.000
WR1 H21A C2 H22A 107.900 3.000
WR1 H21A C2 C1 109.470 3.000
WR1 H22A C2 C1 109.470 3.000
WR1 C2 C1 H11A 109.470 3.000
WR1 C2 C1 H12A 109.470 3.000
WR1 C2 C1 O1 109.470 3.000
WR1 H11A C1 H12A 107.900 3.000
WR1 H11A C1 O1 109.470 3.000
WR1 H12A C1 O1 109.470 3.000
WR1 C1 O1 HO1 109.470 3.000
WR1 C3 C4 H4 108.810 3.000
WR1 C3 C4 C5 109.470 3.000
WR1 C3 C4 N1 111.600 3.000
WR1 H4 C4 C5 108.340 3.000
WR1 H4 C4 N1 108.550 3.000
WR1 C5 C4 N1 110.000 3.000
WR1 C4 C5 H53 109.470 3.000
WR1 C4 C5 H52 109.470 3.000
WR1 C4 C5 H51 109.470 3.000
WR1 H53 C5 H52 109.470 3.000
WR1 H53 C5 H51 109.470 3.000
WR1 H52 C5 H51 109.470 3.000
WR1 C4 N1 HN1 118.500 3.000
WR1 C4 N1 C6 121.500 3.000
WR1 HN1 N1 C6 120.000 3.000
WR1 N1 C6 O3 123.000 3.000
WR1 N1 C6 C7 116.500 3.000
WR1 O3 C6 C7 120.500 3.000
WR1 C6 C7 H7 108.810 3.000
WR1 C6 C7 C8 109.470 3.000
WR1 C6 C7 N2 111.600 3.000
WR1 H7 C7 C8 108.340 3.000
WR1 H7 C7 N2 108.550 3.000
WR1 C8 C7 N2 110.000 3.000
WR1 C7 C8 H81 109.470 3.000
WR1 C7 C8 H82 109.470 3.000
WR1 C7 C8 C9 109.470 3.000
WR1 H81 C8 H82 107.900 3.000
WR1 H81 C8 C9 109.470 3.000
WR1 H82 C8 C9 109.470 3.000
WR1 C8 C9 C14 120.000 3.000
WR1 C8 C9 C10 120.000 3.000
WR1 C14 C9 C10 120.000 3.000
WR1 C9 C14 H14 120.000 3.000
WR1 C9 C14 C13 120.000 3.000
WR1 H14 C14 C13 120.000 3.000
WR1 C14 C13 H13 120.000 3.000
WR1 C14 C13 C12 120.000 3.000
WR1 H13 C13 C12 120.000 3.000
WR1 C13 C12 H12 120.000 3.000
WR1 C13 C12 C11 120.000 3.000
WR1 H12 C12 C11 120.000 3.000
WR1 C12 C11 H11 120.000 3.000
WR1 C12 C11 C10 120.000 3.000
WR1 H11 C11 C10 120.000 3.000
WR1 C11 C10 H10 120.000 3.000
WR1 C11 C10 C9 120.000 3.000
WR1 H10 C10 C9 120.000 3.000
WR1 C7 N2 HN2 118.500 3.000
WR1 C7 N2 C15 121.500 3.000
WR1 HN2 N2 C15 120.000 3.000
WR1 N2 C15 O4 123.000 3.000
WR1 N2 C15 O5 118.000 3.000
WR1 O4 C15 O5 119.000 3.000
WR1 C15 O5 C16 120.000 3.000
WR1 O5 C16 H161 109.470 3.000
WR1 O5 C16 H162 109.470 3.000
WR1 O5 C16 C17 109.470 3.000
WR1 H161 C16 H162 107.900 3.000
WR1 H161 C16 C17 109.470 3.000
WR1 H162 C16 C17 109.470 3.000
WR1 C16 C17 C22 120.000 3.000
WR1 C16 C17 C18 120.000 3.000
WR1 C22 C17 C18 120.000 3.000
WR1 C17 C22 H22 120.000 3.000
WR1 C17 C22 C21 120.000 3.000
WR1 H22 C22 C21 120.000 3.000
WR1 C22 C21 H21 120.000 3.000
WR1 C22 C21 C20 120.000 3.000
WR1 H21 C21 C20 120.000 3.000
WR1 C21 C20 H20 120.000 3.000
WR1 C21 C20 C19 120.000 3.000
WR1 H20 C20 C19 120.000 3.000
WR1 C20 C19 H19 120.000 3.000
WR1 C20 C19 C18 120.000 3.000
WR1 H19 C19 C18 120.000 3.000
WR1 C19 C18 H18 120.000 3.000
WR1 C19 C18 C17 120.000 3.000
WR1 H18 C18 C17 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
WR1 var_1 O2 C3 C2 C1 -1.662 20.000 3
WR1 var_2 C3 C2 C1 O1 61.888 20.000 3
WR1 var_3 C2 C1 O1 HO1 -160.918 20.000 1
WR1 var_4 O2 C3 C4 N1 36.629 20.000 3
WR1 var_5 C3 C4 C5 H51 -60.955 20.000 3
WR1 var_6 C3 C4 N1 C6 87.321 20.000 3
WR1 CONST_1 C4 N1 C6 C7 180.000 0.000 0
WR1 var_7 N1 C6 C7 N2 142.811 20.000 3
WR1 var_8 C6 C7 C8 C9 161.282 20.000 3
WR1 var_9 C7 C8 C9 C14 89.969 20.000 2
WR1 CONST_2 C8 C9 C10 C11 180.000 0.000 0
WR1 CONST_3 C8 C9 C14 C13 180.000 0.000 0
WR1 CONST_4 C9 C14 C13 C12 0.000 0.000 0
WR1 CONST_5 C14 C13 C12 C11 0.000 0.000 0
WR1 CONST_6 C13 C12 C11 C10 0.000 0.000 0
WR1 CONST_7 C12 C11 C10 C9 0.000 0.000 0
WR1 var_10 C6 C7 N2 C15 -86.780 20.000 3
WR1 CONST_8 C7 N2 C15 O5 180.000 0.000 0
WR1 var_11 N2 C15 O5 C16 -179.980 20.000 1
WR1 var_12 C15 O5 C16 C17 179.971 20.000 1
WR1 var_13 O5 C16 C17 C22 90.001 20.000 2
WR1 CONST_9 C16 C17 C18 C19 180.000 0.000 0
WR1 CONST_10 C16 C17 C22 C21 180.000 0.000 0
WR1 CONST_11 C17 C22 C21 C20 0.000 0.000 0
WR1 CONST_12 C22 C21 C20 C19 0.000 0.000 0
WR1 CONST_13 C21 C20 C19 C18 0.000 0.000 0
WR1 CONST_14 C20 C19 C18 C17 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
WR1 chir_01 C7 N2 C8 C6 negativ
WR1 chir_02 C4 N1 C5 C3 positiv
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
WR1 plan-1 C15 0.020
WR1 plan-1 O4 0.020
WR1 plan-1 O5 0.020
WR1 plan-1 N2 0.020
WR1 plan-1 HN2 0.020
WR1 plan-2 C17 0.020
WR1 plan-2 C16 0.020
WR1 plan-2 C18 0.020
WR1 plan-2 C22 0.020
WR1 plan-2 C19 0.020
WR1 plan-2 C20 0.020
WR1 plan-2 C21 0.020
WR1 plan-2 H18 0.020
WR1 plan-2 H19 0.020
WR1 plan-2 H20 0.020
WR1 plan-2 H21 0.020
WR1 plan-2 H22 0.020
WR1 plan-3 N2 0.020
WR1 plan-3 C15 0.020
WR1 plan-3 C7 0.020
WR1 plan-3 HN2 0.020
WR1 plan-4 C9 0.020
WR1 plan-4 C8 0.020
WR1 plan-4 C10 0.020
WR1 plan-4 C14 0.020
WR1 plan-4 C11 0.020
WR1 plan-4 C12 0.020
WR1 plan-4 C13 0.020
WR1 plan-4 H10 0.020
WR1 plan-4 H11 0.020
WR1 plan-4 H12 0.020
WR1 plan-4 H13 0.020
WR1 plan-4 H14 0.020
WR1 plan-5 C6 0.020
WR1 plan-5 C7 0.020
WR1 plan-5 O3 0.020
WR1 plan-5 N1 0.020
WR1 plan-5 HN1 0.020
WR1 plan-6 N1 0.020
WR1 plan-6 C6 0.020
WR1 plan-6 C4 0.020
WR1 plan-6 HN1 0.020
WR1 plan-7 C3 0.020
WR1 plan-7 C4 0.020
WR1 plan-7 O2 0.020
WR1 plan-7 C2 0.020
# ------------------------------------------------------
|
