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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
2FF 2FF '"(5-(aminomethyl)-2H-spiro[benzofura' non-polymer 55 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2FF
#
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
2FF O61 O O 0.000 0.000 0.000 0.000
2FF C15 C C 0.000 -1.070 -0.395 0.428
2FF N22 N N 0.000 -2.091 0.470 0.591
2FF C11 C CH2 0.000 -3.431 -0.015 0.947
2FF H111 H H 0.000 -3.701 0.343 1.943
2FF H112 H H 0.000 -3.445 -1.107 0.938
2FF C10 C CH2 0.000 -4.437 0.519 -0.079
2FF H102 H H 0.000 -5.450 0.261 0.237
2FF H101 H H 0.000 -4.236 0.069 -1.053
2FF C13 C CH2 0.000 -1.883 1.914 0.414
2FF H131 H H 0.000 -0.870 2.100 0.051
2FF H132 H H 0.000 -2.027 2.427 1.367
2FF C14 C CH2 0.000 -2.899 2.436 -0.608
2FF H141 H H 0.000 -2.681 2.008 -1.589
2FF H142 H H 0.000 -2.832 3.524 -0.664
2FF C7 C CT 0.000 -4.303 2.033 -0.178
2FF C2 C CR6 0.000 -5.339 2.604 -1.117
2FF C8 C CH2 0.000 -4.665 2.693 1.166
2FF H81 H H 0.000 -4.109 3.615 1.346
2FF H82 H H 0.000 -4.537 2.020 2.015
2FF O13 O O2 0.000 -6.062 2.999 1.001
2FF C3 C CR6 0.000 -6.330 3.172 -0.324
2FF C4 C CR16 0.000 -7.410 3.797 -0.940
2FF H4 H H 0.000 -8.187 4.250 -0.337
2FF C5 C CR16 0.000 -7.494 3.843 -2.317
2FF H5 H H 0.000 -8.337 4.331 -2.790
2FF C6 C CR6 0.000 -6.508 3.268 -3.095
2FF C30 C CH2 0.000 -6.603 3.322 -4.599
2FF H301 H H 0.000 -5.598 3.338 -5.026
2FF H302 H H 0.000 -7.138 4.225 -4.897
2FF N64 N NH2 0.000 -7.325 2.138 -5.086
2FF H642 H H 0.000 -6.897 1.523 -5.769
2FF H641 H H 0.000 -8.255 1.930 -4.744
2FF C1 C CR16 0.000 -5.429 2.648 -2.491
2FF H1 H H 0.000 -4.654 2.196 -3.099
2FF C32 C CR5 0.000 -1.247 -1.809 0.766
2FF C20 C CR15 0.000 -0.342 -2.818 0.512
2FF H20 H H 0.000 0.621 -2.714 0.028
2FF C19 C CR15 0.000 -0.905 -4.000 0.997
2FF H19 H H 0.000 -0.459 -4.986 0.966
2FF C18 C CR5 0.000 -2.139 -3.670 1.524
2FF O35 O O2 0.000 -2.325 -2.346 1.374
2FF C21 C CSP 0.000 -3.063 -4.583 2.127
2FF C22 C CSP 0.000 -3.821 -5.330 2.622
2FF C46 C CR6 0.000 -4.747 -6.242 3.224
2FF C28 C CR16 0.000 -4.301 -7.181 4.159
2FF H28 H H 0.000 -3.252 -7.225 4.427
2FF C27 C CR16 0.000 -5.199 -8.052 4.739
2FF H27 H H 0.000 -4.856 -8.775 5.469
2FF C26 C CR16 0.000 -6.538 -8.005 4.390
2FF H26 H H 0.000 -7.238 -8.693 4.847
2FF C25 C CR16 0.000 -6.986 -7.081 3.461
2FF H25 H H 0.000 -8.034 -7.051 3.192
2FF C24 C CR16 0.000 -6.101 -6.201 2.877
2FF H24 H H 0.000 -6.453 -5.478 2.152
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
2FF O61 n/a C15 START
2FF C15 O61 C32 .
2FF N22 C15 C13 .
2FF C11 N22 C10 .
2FF H111 C11 . .
2FF H112 C11 . .
2FF C10 C11 H101 .
2FF H102 C10 . .
2FF H101 C10 . .
2FF C13 N22 C14 .
2FF H131 C13 . .
2FF H132 C13 . .
2FF C14 C13 C7 .
2FF H141 C14 . .
2FF H142 C14 . .
2FF C7 C14 C8 .
2FF C2 C7 . .
2FF C8 C7 O13 .
2FF H81 C8 . .
2FF H82 C8 . .
2FF O13 C8 C3 .
2FF C3 O13 C4 .
2FF C4 C3 C5 .
2FF H4 C4 . .
2FF C5 C4 C6 .
2FF H5 C5 . .
2FF C6 C5 C1 .
2FF C30 C6 N64 .
2FF H301 C30 . .
2FF H302 C30 . .
2FF N64 C30 H641 .
2FF H642 N64 . .
2FF H641 N64 . .
2FF C1 C6 H1 .
2FF H1 C1 . .
2FF C32 C15 C20 .
2FF C20 C32 C19 .
2FF H20 C20 . .
2FF C19 C20 C18 .
2FF H19 C19 . .
2FF C18 C19 C21 .
2FF O35 C18 . .
2FF C21 C18 C22 .
2FF C22 C21 C46 .
2FF C46 C22 C28 .
2FF C28 C46 C27 .
2FF H28 C28 . .
2FF C27 C28 C26 .
2FF H27 C27 . .
2FF C26 C27 C25 .
2FF H26 C26 . .
2FF C25 C26 C24 .
2FF H25 C25 . .
2FF C24 C25 H24 .
2FF H24 C24 . END
2FF C1 C2 . ADD
2FF C2 C3 . ADD
2FF C7 C10 . ADD
2FF C32 O35 . ADD
2FF C46 C24 . 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
2FF O13 C8 single 1.426 0.020
2FF C3 O13 single 1.370 0.020
2FF C19 C20 single 1.380 0.020
2FF C20 C32 double 1.387 0.020
2FF C8 C7 single 1.524 0.020
2FF C10 C11 single 1.524 0.020
2FF C11 N22 single 1.455 0.020
2FF C18 C19 double 1.387 0.020
2FF C7 C10 single 1.524 0.020
2FF C13 N22 single 1.455 0.020
2FF N22 C15 single 1.330 0.020
2FF C2 C7 single 1.500 0.020
2FF C7 C14 single 1.524 0.020
2FF C4 C3 double 1.390 0.020
2FF C2 C3 single 1.487 0.020
2FF C32 C15 single 1.490 0.020
2FF C32 O35 single 1.370 0.020
2FF C14 C13 single 1.524 0.020
2FF C15 O61 double 1.220 0.020
2FF C5 C4 single 1.390 0.020
2FF O35 C18 single 1.370 0.020
2FF C21 C18 single 1.335 0.020
2FF C1 C2 double 1.390 0.020
2FF C22 C21 triple 1.180 0.020
2FF C6 C5 double 1.390 0.020
2FF C1 C6 single 1.390 0.020
2FF C46 C22 single 1.285 0.020
2FF C30 C6 single 1.511 0.020
2FF C28 C46 double 1.390 0.020
2FF C27 C28 single 1.390 0.020
2FF C46 C24 single 1.390 0.020
2FF C26 C27 double 1.390 0.020
2FF N64 C30 single 1.450 0.020
2FF C24 C25 double 1.390 0.020
2FF C25 C26 single 1.390 0.020
2FF H1 C1 single 1.083 0.020
2FF H4 C4 single 1.083 0.020
2FF H5 C5 single 1.083 0.020
2FF H81 C8 single 1.092 0.020
2FF H82 C8 single 1.092 0.020
2FF H101 C10 single 1.092 0.020
2FF H102 C10 single 1.092 0.020
2FF H111 C11 single 1.092 0.020
2FF H112 C11 single 1.092 0.020
2FF H131 C13 single 1.092 0.020
2FF H132 C13 single 1.092 0.020
2FF H141 C14 single 1.092 0.020
2FF H142 C14 single 1.092 0.020
2FF H19 C19 single 1.083 0.020
2FF H20 C20 single 1.083 0.020
2FF H24 C24 single 1.083 0.020
2FF H25 C25 single 1.083 0.020
2FF H26 C26 single 1.083 0.020
2FF H27 C27 single 1.083 0.020
2FF H28 C28 single 1.083 0.020
2FF H301 C30 single 1.092 0.020
2FF H302 C30 single 1.092 0.020
2FF H641 N64 single 1.010 0.020
2FF H642 N64 single 1.010 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
2FF O61 C15 N22 123.000 3.000
2FF O61 C15 C32 120.500 3.000
2FF N22 C15 C32 120.000 3.000
2FF C15 N22 C11 127.000 3.000
2FF C15 N22 C13 127.000 3.000
2FF C11 N22 C13 120.000 3.000
2FF N22 C11 H111 109.470 3.000
2FF N22 C11 H112 109.470 3.000
2FF N22 C11 C10 105.000 3.000
2FF H111 C11 H112 107.900 3.000
2FF H111 C11 C10 109.470 3.000
2FF H112 C11 C10 109.470 3.000
2FF C11 C10 H102 109.470 3.000
2FF C11 C10 H101 109.470 3.000
2FF C11 C10 C7 111.000 3.000
2FF H102 C10 H101 107.900 3.000
2FF H102 C10 C7 109.470 3.000
2FF H101 C10 C7 109.470 3.000
2FF N22 C13 H131 109.470 3.000
2FF N22 C13 H132 109.470 3.000
2FF N22 C13 C14 105.000 3.000
2FF H131 C13 H132 107.900 3.000
2FF H131 C13 C14 109.470 3.000
2FF H132 C13 C14 109.470 3.000
2FF C13 C14 H141 109.470 3.000
2FF C13 C14 H142 109.470 3.000
2FF C13 C14 C7 111.000 3.000
2FF H141 C14 H142 107.900 3.000
2FF H141 C14 C7 109.470 3.000
2FF H142 C14 C7 109.470 3.000
2FF C14 C7 C2 109.500 3.000
2FF C14 C7 C8 111.000 3.000
2FF C14 C7 C10 111.000 3.000
2FF C2 C7 C8 109.500 3.000
2FF C2 C7 C10 109.500 3.000
2FF C8 C7 C10 111.000 3.000
2FF C7 C2 C1 120.000 3.000
2FF C7 C2 C3 120.000 3.000
2FF C1 C2 C3 120.000 3.000
2FF C7 C8 H81 109.470 3.000
2FF C7 C8 H82 109.470 3.000
2FF C7 C8 O13 109.500 3.000
2FF H81 C8 H82 107.900 3.000
2FF H81 C8 O13 109.470 3.000
2FF H82 C8 O13 109.470 3.000
2FF C8 O13 C3 120.000 3.000
2FF O13 C3 C4 120.000 3.000
2FF O13 C3 C2 120.000 3.000
2FF C4 C3 C2 120.000 3.000
2FF C3 C4 H4 120.000 3.000
2FF C3 C4 C5 120.000 3.000
2FF H4 C4 C5 120.000 3.000
2FF C4 C5 H5 120.000 3.000
2FF C4 C5 C6 120.000 3.000
2FF H5 C5 C6 120.000 3.000
2FF C5 C6 C30 120.000 3.000
2FF C5 C6 C1 120.000 3.000
2FF C30 C6 C1 120.000 3.000
2FF C6 C30 H301 109.470 3.000
2FF C6 C30 H302 109.470 3.000
2FF C6 C30 N64 109.500 3.000
2FF H301 C30 H302 107.900 3.000
2FF H301 C30 N64 109.470 3.000
2FF H302 C30 N64 109.470 3.000
2FF C30 N64 H642 120.000 3.000
2FF C30 N64 H641 120.000 3.000
2FF H642 N64 H641 120.000 3.000
2FF C6 C1 H1 120.000 3.000
2FF C6 C1 C2 120.000 3.000
2FF H1 C1 C2 120.000 3.000
2FF C15 C32 C20 126.000 3.000
2FF C15 C32 O35 108.000 3.000
2FF C20 C32 O35 108.000 3.000
2FF C32 C20 H20 126.000 3.000
2FF C32 C20 C19 108.000 3.000
2FF H20 C20 C19 126.000 3.000
2FF C20 C19 H19 126.000 3.000
2FF C20 C19 C18 108.000 3.000
2FF H19 C19 C18 126.000 3.000
2FF C19 C18 O35 108.000 3.000
2FF C19 C18 C21 108.000 3.000
2FF O35 C18 C21 108.000 3.000
2FF C18 O35 C32 108.000 3.000
2FF C18 C21 C22 180.000 3.000
2FF C21 C22 C46 180.000 3.000
2FF C22 C46 C28 120.000 3.000
2FF C22 C46 C24 120.000 3.000
2FF C28 C46 C24 120.000 3.000
2FF C46 C28 H28 120.000 3.000
2FF C46 C28 C27 120.000 3.000
2FF H28 C28 C27 120.000 3.000
2FF C28 C27 H27 120.000 3.000
2FF C28 C27 C26 120.000 3.000
2FF H27 C27 C26 120.000 3.000
2FF C27 C26 H26 120.000 3.000
2FF C27 C26 C25 120.000 3.000
2FF H26 C26 C25 120.000 3.000
2FF C26 C25 H25 120.000 3.000
2FF C26 C25 C24 120.000 3.000
2FF H25 C25 C24 120.000 3.000
2FF C25 C24 H24 120.000 3.000
2FF C25 C24 C46 120.000 3.000
2FF H24 C24 C46 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
2FF CONST_1 O61 C15 N22 C13 0.000 0.000 0
2FF var_1 C15 N22 C11 C10 -120.000 20.000 1
2FF var_2 N22 C11 C10 C7 -60.000 20.000 3
2FF var_3 C15 N22 C13 C14 120.000 20.000 1
2FF var_4 N22 C13 C14 C7 60.000 20.000 3
2FF var_5 C13 C14 C7 C8 60.000 20.000 1
2FF var_6 C14 C7 C10 C11 60.000 20.000 1
2FF var_7 C14 C7 C2 C1 60.000 20.000 1
2FF CONST_2 C7 C2 C3 O13 0.000 0.000 0
2FF var_8 C14 C7 C8 O13 150.000 20.000 1
2FF var_9 C7 C8 O13 C3 -30.000 20.000 1
2FF var_10 C8 O13 C3 C4 -150.000 20.000 1
2FF CONST_3 O13 C3 C4 C5 180.000 0.000 0
2FF CONST_4 C3 C4 C5 C6 0.000 0.000 0
2FF CONST_5 C4 C5 C6 C1 0.000 0.000 0
2FF var_11 C5 C6 C30 N64 -90.248 20.000 2
2FF var_12 C6 C30 N64 H641 55.990 20.000 1
2FF CONST_6 C5 C6 C1 C2 0.000 0.000 0
2FF CONST_7 C6 C1 C2 C7 180.000 0.000 0
2FF var_13 O61 C15 C32 C20 -7.531 20.000 1
2FF CONST_8 C15 C32 O35 C18 180.000 0.000 0
2FF CONST_9 C15 C32 C20 C19 180.000 0.000 0
2FF CONST_10 C32 C20 C19 C18 0.000 0.000 0
2FF CONST_11 C20 C19 C18 C21 180.000 0.000 0
2FF CONST_12 C19 C18 O35 C32 0.000 0.000 0
2FF var_14 C19 C18 C21 C22 -158.693 20.000 1
2FF var_15 C18 C21 C22 C46 25.162 20.000 1
2FF var_16 C21 C22 C46 C28 179.732 20.000 1
2FF CONST_13 C22 C46 C24 C25 180.000 0.000 0
2FF CONST_14 C22 C46 C28 C27 180.000 0.000 0
2FF CONST_15 C46 C28 C27 C26 0.000 0.000 0
2FF CONST_16 C28 C27 C26 C25 0.000 0.000 0
2FF CONST_17 C27 C26 C25 C24 0.000 0.000 0
2FF CONST_18 C26 C25 C24 C46 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
2FF chir_01 C7 C2 C8 C10 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
2FF plan-1 C1 0.020
2FF plan-1 C2 0.020
2FF plan-1 C6 0.020
2FF plan-1 H1 0.020
2FF plan-1 C3 0.020
2FF plan-1 C4 0.020
2FF plan-1 C5 0.020
2FF plan-1 C7 0.020
2FF plan-1 O13 0.020
2FF plan-1 H4 0.020
2FF plan-1 H5 0.020
2FF plan-1 C30 0.020
2FF plan-2 N22 0.020
2FF plan-2 C11 0.020
2FF plan-2 C13 0.020
2FF plan-2 C15 0.020
2FF plan-3 C15 0.020
2FF plan-3 N22 0.020
2FF plan-3 C32 0.020
2FF plan-3 O61 0.020
2FF plan-4 C32 0.020
2FF plan-4 C15 0.020
2FF plan-4 O35 0.020
2FF plan-4 C20 0.020
2FF plan-4 C18 0.020
2FF plan-4 C19 0.020
2FF plan-4 C21 0.020
2FF plan-4 H19 0.020
2FF plan-4 H20 0.020
2FF plan-5 C46 0.020
2FF plan-5 C22 0.020
2FF plan-5 C24 0.020
2FF plan-5 C28 0.020
2FF plan-5 C25 0.020
2FF plan-5 C26 0.020
2FF plan-5 C27 0.020
2FF plan-5 H24 0.020
2FF plan-5 H25 0.020
2FF plan-5 H26 0.020
2FF plan-5 H27 0.020
2FF plan-5 H28 0.020
2FF plan-6 N64 0.020
2FF plan-6 C30 0.020
2FF plan-6 H641 0.020
2FF plan-6 H642 0.020
# ------------------------------------------------------
|
