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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
AFN AFN '8,9-DIHYDRO-9-HYDROXY-AFLATOXIN B1 ' non-polymer 38 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AFN
#
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
AFN O1 O O 0.000 0.000 0.000 0.000
AFN C1 C C 0.000 -0.837 -0.013 -0.879
AFN C12 C CR6 0.000 -2.268 0.063 -0.691
AFN C11 C CR6 0.000 -3.052 0.163 0.557
AFN O11 O O -0.500 -2.586 -0.167 1.670
AFN O10 O O2 -0.500 -4.215 0.603 0.420
AFN C10 C CR66 0.000 -5.015 0.385 -0.725
AFN C9B C CR6 0.000 -6.395 0.401 -0.708
AFN C2A C CH2 0.000 -0.564 -0.111 -2.365
AFN H2A1 H H 0.000 -0.056 -1.043 -2.618
AFN H2A2 H H 0.000 0.029 0.734 -2.720
AFN C3 C CH2 0.000 -1.952 -0.083 -3.032
AFN H31 H H 0.000 -2.138 -1.001 -3.593
AFN H32 H H 0.000 -2.051 0.776 -3.698
AFN C3A C CR6 0.000 -2.943 0.032 -1.918
AFN C4A C CR66 0.000 -4.346 0.120 -1.946
AFN C4B C CR6 0.000 -5.087 -0.063 -3.124
AFN O4 O O2 0.000 -4.450 -0.264 -4.305
AFN CM C CH3 0.000 -5.463 -0.422 -5.300
AFN HM3 H H 0.000 -6.072 -1.253 -5.055
AFN HM2 H H 0.000 -6.059 0.453 -5.339
AFN HM1 H H 0.000 -5.009 -0.582 -6.243
AFN C5B C CR16 0.000 -6.464 -0.045 -3.076
AFN H5B H H 0.000 -7.036 -0.201 -3.982
AFN C5A C CR6 0.000 -7.130 0.175 -1.866
AFN O6A O O2 0.000 -8.466 0.206 -1.615
AFN C6A C CH1 0.000 -8.709 0.880 -0.369
AFN H6A H H 0.000 -8.946 1.946 -0.492
AFN O7 O O2 0.000 -9.722 0.152 0.358
AFN C8A C CH2 0.000 -9.102 -1.097 0.730
AFN H8A H H 0.000 -9.059 -1.793 -0.110
AFN H8A2 H H 0.000 -9.618 -1.570 1.567
AFN C9A C CH1 0.000 -7.386 0.631 0.414
AFN H9A H H 0.000 -7.109 1.456 1.085
AFN C9 C CH1 0.000 -7.668 -0.714 1.157
AFN H9 H H 0.000 -6.954 -1.486 0.837
AFN O9 O OH1 0.000 -7.600 -0.530 2.572
AFN HO9 H H 0.000 -7.829 -1.358 3.016
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
AFN O1 n/a C1 START
AFN C1 O1 C2A .
AFN C12 C1 C11 .
AFN C11 C12 O10 .
AFN O11 C11 . .
AFN O10 C11 C10 .
AFN C10 O10 C9B .
AFN C9B C10 . .
AFN C2A C1 C3 .
AFN H2A1 C2A . .
AFN H2A2 C2A . .
AFN C3 C2A C3A .
AFN H31 C3 . .
AFN H32 C3 . .
AFN C3A C3 C4A .
AFN C4A C3A C4B .
AFN C4B C4A C5B .
AFN O4 C4B CM .
AFN CM O4 HM1 .
AFN HM3 CM . .
AFN HM2 CM . .
AFN HM1 CM . .
AFN C5B C4B C5A .
AFN H5B C5B . .
AFN C5A C5B O6A .
AFN O6A C5A C6A .
AFN C6A O6A C9A .
AFN H6A C6A . .
AFN O7 C6A C8A .
AFN C8A O7 H8A2 .
AFN H8A C8A . .
AFN H8A2 C8A . .
AFN C9A C6A C9 .
AFN H9A C9A . .
AFN C9 C9A O9 .
AFN H9 C9 . .
AFN O9 C9 HO9 .
AFN HO9 O9 . END
AFN C8A C9 . ADD
AFN C9A C9B . ADD
AFN C9B C5A . ADD
AFN C4A C10 . ADD
AFN C12 C3A . 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
AFN C8A C9 single 1.524 0.020
AFN C8A O7 single 1.426 0.020
AFN H8A2 C8A single 1.092 0.020
AFN H8A C8A single 1.092 0.020
AFN O9 C9 single 1.432 0.020
AFN C9 C9A single 1.524 0.020
AFN H9 C9 single 1.099 0.020
AFN HO9 O9 single 0.967 0.020
AFN C9A C9B single 1.480 0.020
AFN C9A C6A single 1.524 0.020
AFN H9A C9A single 1.099 0.020
AFN C9B C5A double 1.487 0.020
AFN C9B C10 single 1.490 0.020
AFN O7 C6A single 1.426 0.020
AFN C6A O6A single 1.426 0.020
AFN H6A C6A single 1.099 0.020
AFN O6A C5A single 1.370 0.020
AFN C5A C5B single 1.390 0.020
AFN C5B C4B double 1.390 0.020
AFN H5B C5B single 1.083 0.020
AFN O4 C4B single 1.370 0.020
AFN C4B C4A single 1.490 0.020
AFN CM O4 single 1.426 0.020
AFN HM1 CM single 1.059 0.020
AFN HM2 CM single 1.059 0.020
AFN HM3 CM single 1.059 0.020
AFN C4A C10 double 1.490 0.020
AFN C4A C3A single 1.490 0.020
AFN C10 O10 single 1.370 0.020
AFN O10 C11 deloc 1.370 0.020
AFN O11 C11 deloc 1.250 0.020
AFN C11 C12 single 1.487 0.020
AFN C12 C3A double 1.487 0.020
AFN C12 C1 single 1.500 0.020
AFN C3A C3 single 1.511 0.020
AFN C3 C2A single 1.524 0.020
AFN H31 C3 single 1.092 0.020
AFN H32 C3 single 1.092 0.020
AFN C2A C1 single 1.510 0.020
AFN H2A1 C2A single 1.092 0.020
AFN H2A2 C2A single 1.092 0.020
AFN C1 O1 double 1.220 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
AFN O1 C1 C12 120.500 3.000
AFN O1 C1 C2A 120.500 3.000
AFN C12 C1 C2A 120.000 3.000
AFN C1 C12 C11 120.000 3.000
AFN C1 C12 C3A 120.000 3.000
AFN C11 C12 C3A 120.000 3.000
AFN C12 C11 O11 120.000 3.000
AFN C12 C11 O10 120.000 3.000
AFN O11 C11 O10 120.000 3.000
AFN C11 O10 C10 120.000 3.000
AFN O10 C10 C9B 120.000 3.000
AFN O10 C10 C4A 120.000 3.000
AFN C9B C10 C4A 120.000 3.000
AFN C10 C9B C9A 120.000 3.000
AFN C10 C9B C5A 120.000 3.000
AFN C9A C9B C5A 120.000 3.000
AFN C1 C2A H2A1 109.470 3.000
AFN C1 C2A H2A2 109.470 3.000
AFN C1 C2A C3 109.470 3.000
AFN H2A1 C2A H2A2 107.900 3.000
AFN H2A1 C2A C3 109.470 3.000
AFN H2A2 C2A C3 109.470 3.000
AFN C2A C3 H31 109.470 3.000
AFN C2A C3 H32 109.470 3.000
AFN C2A C3 C3A 109.470 3.000
AFN H31 C3 H32 107.900 3.000
AFN H31 C3 C3A 109.470 3.000
AFN H32 C3 C3A 109.470 3.000
AFN C3 C3A C4A 120.000 3.000
AFN C3 C3A C12 120.000 3.000
AFN C4A C3A C12 120.000 3.000
AFN C3A C4A C4B 120.000 3.000
AFN C3A C4A C10 120.000 3.000
AFN C4B C4A C10 120.000 3.000
AFN C4A C4B O4 120.000 3.000
AFN C4A C4B C5B 120.000 3.000
AFN O4 C4B C5B 120.000 3.000
AFN C4B O4 CM 120.000 3.000
AFN O4 CM HM3 109.470 3.000
AFN O4 CM HM2 109.470 3.000
AFN O4 CM HM1 109.470 3.000
AFN HM3 CM HM2 109.470 3.000
AFN HM3 CM HM1 109.470 3.000
AFN HM2 CM HM1 109.470 3.000
AFN C4B C5B H5B 120.000 3.000
AFN C4B C5B C5A 120.000 3.000
AFN H5B C5B C5A 120.000 3.000
AFN C5B C5A O6A 120.000 3.000
AFN C5B C5A C9B 120.000 3.000
AFN O6A C5A C9B 120.000 3.000
AFN C5A O6A C6A 120.000 3.000
AFN O6A C6A H6A 109.470 3.000
AFN O6A C6A O7 109.470 3.000
AFN O6A C6A C9A 109.470 3.000
AFN H6A C6A O7 109.470 3.000
AFN H6A C6A C9A 108.340 3.000
AFN O7 C6A C9A 109.470 3.000
AFN C6A O7 C8A 111.800 3.000
AFN O7 C8A H8A 109.470 3.000
AFN O7 C8A H8A2 109.470 3.000
AFN O7 C8A C9 109.470 3.000
AFN H8A C8A H8A2 107.900 3.000
AFN H8A C8A C9 109.470 3.000
AFN H8A2 C8A C9 109.470 3.000
AFN C6A C9A H9A 108.340 3.000
AFN C6A C9A C9 111.000 3.000
AFN C6A C9A C9B 109.470 3.000
AFN H9A C9A C9 108.340 3.000
AFN H9A C9A C9B 109.470 3.000
AFN C9 C9A C9B 109.470 3.000
AFN C9A C9 H9 108.340 3.000
AFN C9A C9 O9 109.470 3.000
AFN C9A C9 C8A 111.000 3.000
AFN H9 C9 O9 109.470 3.000
AFN H9 C9 C8A 108.340 3.000
AFN O9 C9 C8A 109.470 3.000
AFN C9 O9 HO9 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
AFN var_1 O1 C1 C12 C11 0.000 20.000 1
AFN CONST_1 C1 C12 C3A C3 0.000 0.000 0
AFN CONST_2 C1 C12 C11 O10 150.000 0.000 0
AFN CONST_3 C12 C11 O10 C10 30.000 0.000 0
AFN CONST_4 C11 O10 C10 C9B 150.000 0.000 0
AFN CONST_5 O10 C10 C9B C9A 0.000 0.000 0
AFN CONST_6 C10 C9B C5A C5B 0.000 0.000 0
AFN var_2 O1 C1 C2A C3 180.000 20.000 3
AFN var_3 C1 C2A C3 C3A 0.000 20.000 3
AFN var_4 C2A C3 C3A C4A 180.000 20.000 2
AFN CONST_7 C3 C3A C4A C4B 0.000 0.000 0
AFN CONST_8 C3A C4A C10 O10 0.000 0.000 0
AFN CONST_9 C3A C4A C4B C5B 180.000 0.000 0
AFN var_5 C4A C4B O4 CM 179.703 20.000 1
AFN var_6 C4B O4 CM HM1 -179.991 20.000 1
AFN CONST_10 C4A C4B C5B C5A 0.000 0.000 0
AFN CONST_11 C4B C5B C5A O6A 180.000 0.000 0
AFN var_7 C5B C5A O6A C6A -150.000 20.000 1
AFN var_8 C5A O6A C6A C9A -30.000 20.000 1
AFN var_9 O6A C6A O7 C8A 60.000 20.000 1
AFN var_10 C6A O7 C8A C9 30.000 20.000 1
AFN var_11 O7 C8A C9 C9A -30.000 20.000 3
AFN var_12 O6A C6A C9A C9 -90.000 20.000 3
AFN var_13 C6A C9A C9B C10 180.000 20.000 1
AFN var_14 C6A C9A C9 O9 -120.000 20.000 3
AFN var_15 C9A C9 O9 HO9 176.548 20.000 1
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
AFN chir_01 C9 C8A O9 C9A positiv
AFN chir_02 C9A C9 C9B C6A negativ
AFN chir_03 C6A C9A O7 O6A 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
AFN plan-1 C9B 0.020
AFN plan-1 C9A 0.020
AFN plan-1 C5A 0.020
AFN plan-1 C10 0.020
AFN plan-1 C5B 0.020
AFN plan-1 C4B 0.020
AFN plan-1 O6A 0.020
AFN plan-1 H5B 0.020
AFN plan-1 O4 0.020
AFN plan-1 C4A 0.020
AFN plan-1 C3A 0.020
AFN plan-1 O10 0.020
AFN plan-1 C11 0.020
AFN plan-1 C12 0.020
AFN plan-1 O11 0.020
AFN plan-1 C1 0.020
AFN plan-1 C3 0.020
AFN plan-2 C1 0.020
AFN plan-2 C12 0.020
AFN plan-2 C2A 0.020
AFN plan-2 O1 0.020
# ------------------------------------------------------
|
