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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
Z81 Z81 '"(5S)-2-amino-5-(2',5'-difluorobiphe' non-polymer 44 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_Z81
#
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
Z81 F2 F F 0.000 0.000 0.000 0.000
Z81 C17 C CR6 0.000 0.256 1.326 -0.002
Z81 C5 C CR16 0.000 1.454 1.800 -0.503
Z81 H5 H H 0.000 2.188 1.106 -0.894
Z81 C13 C CR6 0.000 -0.689 2.222 0.503
Z81 C9 C CR16 0.000 -0.414 3.587 0.508
Z81 H9 H H 0.000 -1.138 4.285 0.910
Z81 C16 C CR6 0.000 0.784 4.050 -0.003
Z81 C4 C CR16 0.000 1.716 3.158 -0.508
Z81 H4 H H 0.000 2.653 3.525 -0.907
Z81 F1 F F 0.000 1.048 5.375 -0.009
Z81 C12 C CR6 0.000 -1.981 1.720 1.031
Z81 C2 C CR16 0.000 -2.431 2.132 2.284
Z81 H2 H H 0.000 -1.838 2.818 2.875
Z81 C8 C CR16 0.000 -2.750 0.837 0.276
Z81 H8 H H 0.000 -2.404 0.510 -0.697
Z81 C14 C CR6 0.000 -3.955 0.378 0.770
Z81 C3 C CR16 0.000 -4.394 0.786 2.017
Z81 H3 H H 0.000 -5.336 0.417 2.404
Z81 C1 C CR16 0.000 -3.635 1.663 2.771
Z81 H1 H H 0.000 -3.985 1.982 3.744
Z81 C20 C CT 0.000 -4.786 -0.579 -0.044
Z81 N2 N NRD5 0.000 -3.991 -1.146 -1.146
Z81 C15 C CR6 0.000 -6.013 0.114 -0.580
Z81 C6 C CR16 0.000 -6.098 0.474 -1.917
Z81 H6 H H 0.000 -5.281 0.261 -2.595
Z81 C10 C CR16 0.000 -7.239 1.107 -2.372
Z81 H10 H H 0.000 -7.313 1.392 -3.414
Z81 C7 C CR16 0.000 -7.083 0.407 0.251
Z81 H7 H H 0.000 -7.051 0.141 1.301
Z81 C11 C CR16 0.000 -8.191 1.042 -0.276
Z81 H11 H H 0.000 -9.031 1.273 0.367
Z81 N1 N NRD6 0.000 -8.238 1.369 -1.552
Z81 C18 C CR5 0.000 -5.173 -1.787 0.785
Z81 O1 O O 0.000 -5.837 -1.802 1.800
Z81 N3 N NR5 0.000 -4.621 -2.841 0.150
Z81 C21 C CH3 0.000 -4.732 -4.233 0.593
Z81 H21B H H 0.000 -3.867 -4.763 0.294
Z81 H21A H H 0.000 -4.818 -4.257 1.647
Z81 H21 H H 0.000 -5.588 -4.671 0.155
Z81 C19 C CR5 0.000 -3.940 -2.429 -0.970
Z81 N4 N NH2 0.000 -3.277 -3.288 -1.814
Z81 HN4A H H 0.000 -3.269 -4.284 -1.629
Z81 HN4 H H 0.000 -2.790 -2.931 -2.628
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
Z81 F2 n/a C17 START
Z81 C17 F2 C13 .
Z81 C5 C17 H5 .
Z81 H5 C5 . .
Z81 C13 C17 C12 .
Z81 C9 C13 C16 .
Z81 H9 C9 . .
Z81 C16 C9 F1 .
Z81 C4 C16 H4 .
Z81 H4 C4 . .
Z81 F1 C16 . .
Z81 C12 C13 C8 .
Z81 C2 C12 H2 .
Z81 H2 C2 . .
Z81 C8 C12 C14 .
Z81 H8 C8 . .
Z81 C14 C8 C20 .
Z81 C3 C14 C1 .
Z81 H3 C3 . .
Z81 C1 C3 H1 .
Z81 H1 C1 . .
Z81 C20 C14 C18 .
Z81 N2 C20 . .
Z81 C15 C20 C7 .
Z81 C6 C15 C10 .
Z81 H6 C6 . .
Z81 C10 C6 H10 .
Z81 H10 C10 . .
Z81 C7 C15 C11 .
Z81 H7 C7 . .
Z81 C11 C7 N1 .
Z81 H11 C11 . .
Z81 N1 C11 . .
Z81 C18 C20 N3 .
Z81 O1 C18 . .
Z81 N3 C18 C19 .
Z81 C21 N3 H21 .
Z81 H21B C21 . .
Z81 H21A C21 . .
Z81 H21 C21 . .
Z81 C19 N3 N4 .
Z81 N4 C19 HN4 .
Z81 HN4A N4 . .
Z81 HN4 N4 . END
Z81 C1 C2 . ADD
Z81 N1 C10 . ADD
Z81 N2 C19 . ADD
Z81 C4 C5 . 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
Z81 C1 C2 double 1.390 0.020
Z81 C1 C3 single 1.390 0.020
Z81 H1 C1 single 1.083 0.020
Z81 F1 C16 single 1.345 0.020
Z81 N1 C11 double 1.337 0.020
Z81 N1 C10 single 1.337 0.020
Z81 O1 C18 double 1.285 0.020
Z81 C2 C12 single 1.390 0.020
Z81 H2 C2 single 1.083 0.020
Z81 C17 F2 single 1.345 0.020
Z81 N2 C19 double 1.350 0.020
Z81 N2 C20 single 1.464 0.020
Z81 C3 C14 double 1.390 0.020
Z81 H3 C3 single 1.083 0.020
Z81 C19 N3 single 1.337 0.020
Z81 C21 N3 single 1.485 0.020
Z81 N3 C18 single 1.337 0.020
Z81 C4 C16 double 1.390 0.020
Z81 C4 C5 single 1.390 0.020
Z81 H4 C4 single 1.083 0.020
Z81 N4 C19 single 1.355 0.020
Z81 HN4 N4 single 1.010 0.020
Z81 HN4A N4 single 1.010 0.020
Z81 C5 C17 double 1.390 0.020
Z81 H5 C5 single 1.083 0.020
Z81 C6 C15 single 1.390 0.020
Z81 C10 C6 double 1.390 0.020
Z81 H6 C6 single 1.083 0.020
Z81 C11 C7 single 1.390 0.020
Z81 C7 C15 double 1.390 0.020
Z81 H7 C7 single 1.083 0.020
Z81 C8 C12 double 1.390 0.020
Z81 C14 C8 single 1.390 0.020
Z81 H8 C8 single 1.083 0.020
Z81 C16 C9 single 1.390 0.020
Z81 C9 C13 double 1.390 0.020
Z81 H9 C9 single 1.083 0.020
Z81 H10 C10 single 1.083 0.020
Z81 H11 C11 single 1.083 0.020
Z81 C12 C13 single 1.487 0.020
Z81 C13 C17 single 1.487 0.020
Z81 C20 C14 single 1.500 0.020
Z81 C15 C20 single 1.500 0.020
Z81 C18 C20 single 1.500 0.020
Z81 H21 C21 single 1.059 0.020
Z81 H21A C21 single 1.059 0.020
Z81 H21B C21 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
Z81 F2 C17 C5 120.000 3.000
Z81 F2 C17 C13 120.000 3.000
Z81 C5 C17 C13 120.000 3.000
Z81 C17 C5 H5 120.000 3.000
Z81 C17 C5 C4 120.000 3.000
Z81 H5 C5 C4 120.000 3.000
Z81 C17 C13 C9 120.000 3.000
Z81 C17 C13 C12 120.000 3.000
Z81 C9 C13 C12 120.000 3.000
Z81 C13 C9 H9 120.000 3.000
Z81 C13 C9 C16 120.000 3.000
Z81 H9 C9 C16 120.000 3.000
Z81 C9 C16 C4 120.000 3.000
Z81 C9 C16 F1 120.000 3.000
Z81 C4 C16 F1 120.000 3.000
Z81 C16 C4 H4 120.000 3.000
Z81 C16 C4 C5 120.000 3.000
Z81 H4 C4 C5 120.000 3.000
Z81 C13 C12 C2 120.000 3.000
Z81 C13 C12 C8 120.000 3.000
Z81 C2 C12 C8 120.000 3.000
Z81 C12 C2 H2 120.000 3.000
Z81 C12 C2 C1 120.000 3.000
Z81 H2 C2 C1 120.000 3.000
Z81 C12 C8 H8 120.000 3.000
Z81 C12 C8 C14 120.000 3.000
Z81 H8 C8 C14 120.000 3.000
Z81 C8 C14 C3 120.000 3.000
Z81 C8 C14 C20 120.000 3.000
Z81 C3 C14 C20 120.000 3.000
Z81 C14 C3 H3 120.000 3.000
Z81 C14 C3 C1 120.000 3.000
Z81 H3 C3 C1 120.000 3.000
Z81 C3 C1 H1 120.000 3.000
Z81 C3 C1 C2 120.000 3.000
Z81 H1 C1 C2 120.000 3.000
Z81 C14 C20 N2 109.500 3.000
Z81 C14 C20 C15 109.500 3.000
Z81 C14 C20 C18 109.500 3.000
Z81 N2 C20 C15 109.500 3.000
Z81 N2 C20 C18 109.500 3.000
Z81 C15 C20 C18 109.500 3.000
Z81 C20 N2 C19 108.000 3.000
Z81 C20 C15 C6 120.000 3.000
Z81 C20 C15 C7 120.000 3.000
Z81 C6 C15 C7 120.000 3.000
Z81 C15 C6 H6 120.000 3.000
Z81 C15 C6 C10 120.000 3.000
Z81 H6 C6 C10 120.000 3.000
Z81 C6 C10 H10 120.000 3.000
Z81 C6 C10 N1 120.000 3.000
Z81 H10 C10 N1 120.000 3.000
Z81 C15 C7 H7 120.000 3.000
Z81 C15 C7 C11 120.000 3.000
Z81 H7 C7 C11 120.000 3.000
Z81 C7 C11 H11 120.000 3.000
Z81 C7 C11 N1 120.000 3.000
Z81 H11 C11 N1 120.000 3.000
Z81 C11 N1 C10 120.000 3.000
Z81 C20 C18 O1 108.000 3.000
Z81 C20 C18 N3 108.000 3.000
Z81 O1 C18 N3 108.000 3.000
Z81 C18 N3 C21 126.000 3.000
Z81 C18 N3 C19 108.000 3.000
Z81 C21 N3 C19 126.000 3.000
Z81 N3 C21 H21B 109.470 3.000
Z81 N3 C21 H21A 109.470 3.000
Z81 N3 C21 H21 109.470 3.000
Z81 H21B C21 H21A 109.470 3.000
Z81 H21B C21 H21 109.470 3.000
Z81 H21A C21 H21 109.470 3.000
Z81 N3 C19 N4 108.000 3.000
Z81 N3 C19 N2 108.000 3.000
Z81 N4 C19 N2 108.000 3.000
Z81 C19 N4 HN4A 120.000 3.000
Z81 C19 N4 HN4 120.000 3.000
Z81 HN4A N4 HN4 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
Z81 CONST_1 F2 C17 C5 C4 180.000 0.000 0
Z81 CONST_2 F2 C17 C13 C12 0.000 0.000 0
Z81 CONST_3 C17 C13 C9 C16 0.000 0.000 0
Z81 CONST_4 C13 C9 C16 F1 180.000 0.000 0
Z81 CONST_5 C9 C16 C4 C5 0.000 0.000 0
Z81 CONST_6 C16 C4 C5 C17 0.000 0.000 0
Z81 CONST_7 C17 C13 C12 C8 0.000 0.000 0
Z81 CONST_8 C13 C12 C2 C1 180.000 0.000 0
Z81 CONST_9 C13 C12 C8 C14 180.000 0.000 0
Z81 CONST_10 C12 C8 C14 C20 180.000 0.000 0
Z81 CONST_11 C8 C14 C3 C1 0.000 0.000 0
Z81 CONST_12 C14 C3 C1 C2 0.000 0.000 0
Z81 CONST_13 C3 C1 C2 C12 0.000 0.000 0
Z81 var_1 C8 C14 C20 C18 128.803 20.000 1
Z81 CONST_14 C14 C20 N2 C19 120.000 0.000 0
Z81 CONST_15 C20 N2 C19 N3 0.000 0.000 0
Z81 var_2 C14 C20 C15 C7 -74.806 20.000 1
Z81 CONST_16 C20 C15 C6 C10 180.000 0.000 0
Z81 CONST_17 C15 C6 C10 N1 0.000 0.000 0
Z81 CONST_18 C20 C15 C7 C11 180.000 0.000 0
Z81 CONST_19 C15 C7 C11 N1 0.000 0.000 0
Z81 CONST_20 C7 C11 N1 C10 0.000 0.000 0
Z81 CONST_21 C11 N1 C10 C6 0.000 0.000 0
Z81 CONST_22 C14 C20 C18 N3 -120.000 0.000 0
Z81 CONST_23 C20 C18 N3 C19 0.000 0.000 0
Z81 var_3 C18 N3 C21 H21 89.977 20.000 1
Z81 CONST_24 C18 N3 C19 N4 180.000 0.000 0
Z81 CONST_25 N3 C19 N4 HN4 179.974 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
Z81 chir_01 C20 N2 C14 C15 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
Z81 plan-1 C1 0.020
Z81 plan-1 C2 0.020
Z81 plan-1 C3 0.020
Z81 plan-1 H1 0.020
Z81 plan-1 C8 0.020
Z81 plan-1 C12 0.020
Z81 plan-1 C14 0.020
Z81 plan-1 H2 0.020
Z81 plan-1 H3 0.020
Z81 plan-1 H8 0.020
Z81 plan-1 C13 0.020
Z81 plan-1 C20 0.020
Z81 plan-2 N1 0.020
Z81 plan-2 C10 0.020
Z81 plan-2 C11 0.020
Z81 plan-2 C6 0.020
Z81 plan-2 C7 0.020
Z81 plan-2 C15 0.020
Z81 plan-2 H6 0.020
Z81 plan-2 H7 0.020
Z81 plan-2 H10 0.020
Z81 plan-2 H11 0.020
Z81 plan-2 C20 0.020
Z81 plan-3 N2 0.020
Z81 plan-3 C19 0.020
Z81 plan-3 C20 0.020
Z81 plan-3 N3 0.020
Z81 plan-3 C18 0.020
Z81 plan-3 C21 0.020
Z81 plan-3 O1 0.020
Z81 plan-3 N4 0.020
Z81 plan-3 HN4A 0.020
Z81 plan-3 HN4 0.020
Z81 plan-4 C4 0.020
Z81 plan-4 C5 0.020
Z81 plan-4 C16 0.020
Z81 plan-4 H4 0.020
Z81 plan-4 C9 0.020
Z81 plan-4 C13 0.020
Z81 plan-4 C17 0.020
Z81 plan-4 H5 0.020
Z81 plan-4 H9 0.020
Z81 plan-4 C12 0.020
Z81 plan-4 F1 0.020
Z81 plan-4 F2 0.020
Z81 plan-5 N4 0.020
Z81 plan-5 C19 0.020
Z81 plan-5 HN4 0.020
Z81 plan-5 HN4A 0.020
# ------------------------------------------------------
|
