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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
AFB AFB '1,6,7,8,9,11A,12,13,14,14A-DECAHYDRO' non-polymer 44 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AFB
#
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
AFB OC1 O O -0.500 0.000 0.000 0.000
AFB C1 C C 0.000 -0.211 -1.134 -0.484
AFB C2 C C1 0.000 -1.521 -1.809 -0.541
AFB H21 H H 0.000 -1.603 -2.873 -0.398
AFB C3 C C1 0.000 -2.605 -1.060 -0.776
AFB H31 H H 0.000 -2.503 0.012 -0.763
AFB C4 C CH1 0.000 -3.958 -1.649 -1.056
AFB HC4 H H 0.000 -3.935 -2.728 -0.849
AFB OC4 O OH1 0.000 -4.908 -1.022 -0.192
AFB HO4 H H 0.000 -5.686 -0.764 -0.704
AFB C5 C CH1 0.000 -4.392 -1.419 -2.516
AFB H5 H H 0.000 -4.409 -0.338 -2.712
AFB C6 C CH2 0.000 -5.789 -1.993 -2.799
AFB H61 H H 0.000 -6.588 -1.344 -2.434
AFB H62 H H 0.000 -5.919 -2.996 -2.388
AFB C7 C CH1 0.000 -5.838 -2.055 -4.317
AFB HC7 H H 0.000 -6.599 -2.778 -4.643
AFB OC7 O OH1 0.000 -6.108 -0.772 -4.871
AFB HO7 H H 0.000 -6.461 -0.877 -5.764
AFB O16 O O2 -0.500 0.590 -1.871 -1.101
AFB C15 C CH1 0.000 1.932 -1.384 -1.550
AFB H15 H H 0.000 2.123 -0.396 -1.107
AFB C16 C CH3 0.000 3.007 -2.356 -1.081
AFB H163 H H 0.000 2.823 -2.627 -0.074
AFB H162 H H 0.000 2.988 -3.223 -1.689
AFB H161 H H 0.000 3.957 -1.894 -1.155
AFB C14 C CH2 0.000 1.933 -1.257 -3.081
AFB H141 H H 0.000 1.636 -2.224 -3.493
AFB H142 H H 0.000 2.953 -1.027 -3.393
AFB C13 C CH2 0.000 0.977 -0.163 -3.596
AFB H131 H H 0.000 1.598 0.636 -4.007
AFB H132 H H 0.000 0.427 0.214 -2.731
AFB C12 C CH2 0.000 -0.013 -0.644 -4.663
AFB H121 H H 0.000 0.559 -1.187 -5.418
AFB H122 H H 0.000 -0.462 0.242 -5.116
AFB C11 C C1 0.000 -1.097 -1.533 -4.117
AFB H111 H H 0.000 -0.812 -2.491 -3.715
AFB C10 C C1 0.000 -2.397 -1.203 -4.100
AFB H101 H H 0.000 -2.677 -0.235 -4.480
AFB C9 C CH1 0.000 -3.493 -2.102 -3.582
AFB H9 H H 0.000 -3.037 -2.999 -3.139
AFB C8 C CH2 0.000 -4.447 -2.535 -4.718
AFB H82 H H 0.000 -4.454 -3.621 -4.831
AFB H81 H H 0.000 -4.161 -2.074 -5.666
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
AFB OC1 n/a C1 START
AFB C1 OC1 O16 .
AFB C2 C1 C3 .
AFB H21 C2 . .
AFB C3 C2 C4 .
AFB H31 C3 . .
AFB C4 C3 C5 .
AFB HC4 C4 . .
AFB OC4 C4 HO4 .
AFB HO4 OC4 . .
AFB C5 C4 C6 .
AFB H5 C5 . .
AFB C6 C5 C7 .
AFB H61 C6 . .
AFB H62 C6 . .
AFB C7 C6 OC7 .
AFB HC7 C7 . .
AFB OC7 C7 HO7 .
AFB HO7 OC7 . .
AFB O16 C1 C15 .
AFB C15 O16 C14 .
AFB H15 C15 . .
AFB C16 C15 H161 .
AFB H163 C16 . .
AFB H162 C16 . .
AFB H161 C16 . .
AFB C14 C15 C13 .
AFB H141 C14 . .
AFB H142 C14 . .
AFB C13 C14 C12 .
AFB H131 C13 . .
AFB H132 C13 . .
AFB C12 C13 C11 .
AFB H121 C12 . .
AFB H122 C12 . .
AFB C11 C12 C10 .
AFB H111 C11 . .
AFB C10 C11 C9 .
AFB H101 C10 . .
AFB C9 C10 C8 .
AFB H9 C9 . .
AFB C8 C9 H81 .
AFB H82 C8 . .
AFB H81 C8 . END
AFB C7 C8 . ADD
AFB C5 C9 . 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
AFB OC7 C7 single 1.432 0.020
AFB HO7 OC7 single 0.967 0.020
AFB C7 C8 single 1.524 0.020
AFB C7 C6 single 1.524 0.020
AFB HC7 C7 single 1.099 0.020
AFB C8 C9 single 1.524 0.020
AFB H81 C8 single 1.092 0.020
AFB H82 C8 single 1.092 0.020
AFB C6 C5 single 1.524 0.020
AFB H61 C6 single 1.092 0.020
AFB H62 C6 single 1.092 0.020
AFB C5 C9 single 1.524 0.020
AFB C5 C4 single 1.524 0.020
AFB H5 C5 single 1.099 0.020
AFB C9 C10 single 1.510 0.020
AFB H9 C9 single 1.099 0.020
AFB C10 C11 double 1.330 0.020
AFB H101 C10 single 1.077 0.020
AFB C11 C12 single 1.510 0.020
AFB H111 C11 single 1.077 0.020
AFB C12 C13 single 1.524 0.020
AFB H121 C12 single 1.092 0.020
AFB H122 C12 single 1.092 0.020
AFB C13 C14 single 1.524 0.020
AFB H131 C13 single 1.092 0.020
AFB H132 C13 single 1.092 0.020
AFB C14 C15 single 1.524 0.020
AFB H141 C14 single 1.092 0.020
AFB H142 C14 single 1.092 0.020
AFB C16 C15 single 1.524 0.020
AFB C15 O16 single 1.426 0.020
AFB H15 C15 single 1.099 0.020
AFB H161 C16 single 1.059 0.020
AFB H162 C16 single 1.059 0.020
AFB H163 C16 single 1.059 0.020
AFB O16 C1 deloc 1.454 0.020
AFB C1 OC1 deloc 1.220 0.020
AFB C2 C1 single 1.475 0.020
AFB C3 C2 double 1.330 0.020
AFB H21 C2 single 1.077 0.020
AFB C4 C3 single 1.510 0.020
AFB H31 C3 single 1.077 0.020
AFB OC4 C4 single 1.432 0.020
AFB HC4 C4 single 1.099 0.020
AFB HO4 OC4 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
AFB OC1 C1 C2 120.500 3.000
AFB OC1 C1 O16 119.000 3.000
AFB C2 C1 O16 120.000 3.000
AFB C1 C2 H21 120.000 3.000
AFB C1 C2 C3 120.000 3.000
AFB H21 C2 C3 120.000 3.000
AFB C2 C3 H31 120.000 3.000
AFB C2 C3 C4 120.000 3.000
AFB H31 C3 C4 120.000 3.000
AFB C3 C4 HC4 108.810 3.000
AFB C3 C4 OC4 109.470 3.000
AFB C3 C4 C5 109.470 3.000
AFB HC4 C4 OC4 109.470 3.000
AFB HC4 C4 C5 108.340 3.000
AFB OC4 C4 C5 109.470 3.000
AFB C4 OC4 HO4 109.470 3.000
AFB C4 C5 H5 108.340 3.000
AFB C4 C5 C6 111.000 3.000
AFB C4 C5 C9 111.000 3.000
AFB H5 C5 C6 108.340 3.000
AFB H5 C5 C9 108.340 3.000
AFB C6 C5 C9 111.000 3.000
AFB C5 C6 H61 109.470 3.000
AFB C5 C6 H62 109.470 3.000
AFB C5 C6 C7 111.000 3.000
AFB H61 C6 H62 107.900 3.000
AFB H61 C6 C7 109.470 3.000
AFB H62 C6 C7 109.470 3.000
AFB C6 C7 HC7 108.340 3.000
AFB C6 C7 OC7 109.470 3.000
AFB C6 C7 C8 109.470 3.000
AFB HC7 C7 OC7 109.470 3.000
AFB HC7 C7 C8 108.340 3.000
AFB OC7 C7 C8 109.470 3.000
AFB C7 OC7 HO7 109.470 3.000
AFB C1 O16 C15 111.800 3.000
AFB O16 C15 H15 109.470 3.000
AFB O16 C15 C16 109.470 3.000
AFB O16 C15 C14 109.470 3.000
AFB H15 C15 C16 108.340 3.000
AFB H15 C15 C14 108.340 3.000
AFB C16 C15 C14 111.000 3.000
AFB C15 C16 H163 109.470 3.000
AFB C15 C16 H162 109.470 3.000
AFB C15 C16 H161 109.470 3.000
AFB H163 C16 H162 109.470 3.000
AFB H163 C16 H161 109.470 3.000
AFB H162 C16 H161 109.470 3.000
AFB C15 C14 H141 109.470 3.000
AFB C15 C14 H142 109.470 3.000
AFB C15 C14 C13 111.000 3.000
AFB H141 C14 H142 107.900 3.000
AFB H141 C14 C13 109.470 3.000
AFB H142 C14 C13 109.470 3.000
AFB C14 C13 H131 109.470 3.000
AFB C14 C13 H132 109.470 3.000
AFB C14 C13 C12 111.000 3.000
AFB H131 C13 H132 107.900 3.000
AFB H131 C13 C12 109.470 3.000
AFB H132 C13 C12 109.470 3.000
AFB C13 C12 H121 109.470 3.000
AFB C13 C12 H122 109.470 3.000
AFB C13 C12 C11 109.470 3.000
AFB H121 C12 H122 107.900 3.000
AFB H121 C12 C11 109.470 3.000
AFB H122 C12 C11 109.470 3.000
AFB C12 C11 H111 120.000 3.000
AFB C12 C11 C10 120.000 3.000
AFB H111 C11 C10 120.000 3.000
AFB C11 C10 H101 120.000 3.000
AFB C11 C10 C9 120.000 3.000
AFB H101 C10 C9 120.000 3.000
AFB C10 C9 H9 108.810 3.000
AFB C10 C9 C8 109.470 3.000
AFB C10 C9 C5 109.470 3.000
AFB H9 C9 C8 108.340 3.000
AFB H9 C9 C5 108.340 3.000
AFB C8 C9 C5 111.000 3.000
AFB C9 C8 H82 109.470 3.000
AFB C9 C8 H81 109.470 3.000
AFB C9 C8 C7 111.000 3.000
AFB H82 C8 H81 107.900 3.000
AFB H82 C8 C7 109.470 3.000
AFB H81 C8 C7 109.470 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
AFB var_1 OC1 C1 C2 C3 36.885 20.000 1
AFB CONST_1 C1 C2 C3 C4 170.783 0.000 0
AFB var_2 C2 C3 C4 C5 -110.711 20.000 1
AFB var_3 C3 C4 OC4 HO4 133.332 20.000 1
AFB var_4 C3 C4 C5 C6 -178.743 20.000 3
AFB var_5 C4 C5 C9 C10 -90.000 20.000 3
AFB var_6 C4 C5 C6 C7 -150.000 20.000 3
AFB var_7 C5 C6 C7 OC7 -90.000 20.000 3
AFB var_8 C6 C7 C8 C9 -30.000 20.000 3
AFB var_9 C6 C7 OC7 HO7 -158.721 20.000 1
AFB var_10 OC1 C1 O16 C15 -10.014 20.000 1
AFB var_11 C1 O16 C15 C14 -109.636 20.000 1
AFB var_12 O16 C15 C16 H161 -164.421 20.000 3
AFB var_13 O16 C15 C14 C13 66.105 20.000 3
AFB var_14 C15 C14 C13 C12 -127.168 20.000 3
AFB var_15 C14 C13 C12 C11 72.098 20.000 3
AFB var_16 C13 C12 C11 C10 114.700 20.000 1
AFB CONST_2 C12 C11 C10 C9 178.560 0.000 0
AFB var_17 C11 C10 C9 C8 -114.237 20.000 1
AFB var_18 C10 C9 C8 C7 -120.000 20.000 3
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
AFB chir_01 C7 OC7 C8 C6 negativ
AFB chir_02 C5 C6 C9 C4 positiv
AFB chir_03 C9 C8 C5 C10 positiv
AFB chir_04 C15 C14 C16 O16 positiv
AFB chir_05 C4 C5 C3 OC4 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
AFB plan-1 C10 0.020
AFB plan-1 C9 0.020
AFB plan-1 C11 0.020
AFB plan-1 H101 0.020
AFB plan-1 C12 0.020
AFB plan-1 H111 0.020
AFB plan-2 C1 0.020
AFB plan-2 O16 0.020
AFB plan-2 OC1 0.020
AFB plan-2 C2 0.020
AFB plan-2 H21 0.020
AFB plan-3 C2 0.020
AFB plan-3 C1 0.020
AFB plan-3 C3 0.020
AFB plan-3 H21 0.020
AFB plan-3 C4 0.020
AFB plan-3 H31 0.020
# ------------------------------------------------------
|
