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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
ION ION 'ARISTOLOCHENE ' non-polymer 39 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ION
#
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
ION C15 C C2 0.000 0.000 0.000 0.000
ION H151 H H 0.000 0.972 -0.460 0.016
ION H152 H H 0.000 -0.097 1.061 -0.140
ION C13 C C 0.000 -1.072 -0.738 0.151
ION C14 C CH3 0.000 -0.942 -2.226 0.347
ION H143 H H 0.000 -1.367 -2.500 1.278
ION H142 H H 0.000 -1.448 -2.732 -0.434
ION H141 H H 0.000 0.083 -2.497 0.335
ION C12 C CH1 0.000 -2.436 -0.098 0.130
ION H121 H H 0.000 -2.334 0.987 -0.013
ION C1 C CH2 0.000 -3.159 -0.378 1.447
ION H12 H H 0.000 -2.543 -0.012 2.271
ION H11 H H 0.000 -3.299 -1.456 1.549
ION C11 C CH2 0.000 -3.266 -0.691 -1.012
ION H111 H H 0.000 -3.311 -1.777 -0.908
ION H112 H H 0.000 -2.808 -0.437 -1.970
ION C10 C C1 0.000 -4.656 -0.123 -0.953
ION H10 H H 0.000 -5.229 -0.075 -1.864
ION C8 C C 0.000 -5.198 0.313 0.144
ION C2 C CT 0.000 -4.509 0.315 1.476
ION C9 C CH3 0.000 -4.292 1.773 1.888
ION H93 H H 0.000 -5.224 2.276 1.914
ION H92 H H 0.000 -3.846 1.808 2.848
ION H91 H H 0.000 -3.655 2.248 1.187
ION C7 C CH2 0.000 -6.615 0.859 0.078
ION H71 H H 0.000 -7.047 0.658 -0.904
ION H72 H H 0.000 -6.608 1.936 0.258
ION C6 C CH2 0.000 -7.451 0.165 1.157
ION H61 H H 0.000 -7.528 -0.900 0.927
ION H62 H H 0.000 -8.450 0.605 1.181
ION C5 C CH2 0.000 -6.780 0.347 2.518
ION H51 H H 0.000 -7.412 -0.090 3.294
ION H52 H H 0.000 -6.648 1.413 2.716
ION C3 C CH1 0.000 -5.416 -0.346 2.518
ION H3 H H 0.000 -5.545 -1.409 2.269
ION C4 C CH3 0.000 -4.779 -0.221 3.903
ION H43 H H 0.000 -3.835 -0.701 3.904
ION H42 H H 0.000 -4.653 0.803 4.143
ION H41 H H 0.000 -5.407 -0.677 4.624
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
ION C15 n/a C13 START
ION H151 C15 . .
ION H152 C15 . .
ION C13 C15 C12 .
ION C14 C13 H141 .
ION H143 C14 . .
ION H142 C14 . .
ION H141 C14 . .
ION C12 C13 C11 .
ION H121 C12 . .
ION C1 C12 H11 .
ION H12 C1 . .
ION H11 C1 . .
ION C11 C12 C10 .
ION H111 C11 . .
ION H112 C11 . .
ION C10 C11 C8 .
ION H10 C10 . .
ION C8 C10 C7 .
ION C2 C8 C9 .
ION C9 C2 H91 .
ION H93 C9 . .
ION H92 C9 . .
ION H91 C9 . .
ION C7 C8 C6 .
ION H71 C7 . .
ION H72 C7 . .
ION C6 C7 C5 .
ION H61 C6 . .
ION H62 C6 . .
ION C5 C6 C3 .
ION H51 C5 . .
ION H52 C5 . .
ION C3 C5 C4 .
ION H3 C3 . .
ION C4 C3 H41 .
ION H43 C4 . .
ION H42 C4 . .
ION H41 C4 . END
ION C1 C2 . ADD
ION C2 C3 . 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
ION C1 C2 single 1.524 0.020
ION C1 C12 single 1.524 0.020
ION H11 C1 single 1.092 0.020
ION H12 C1 single 1.092 0.020
ION C2 C3 single 1.524 0.020
ION C2 C8 single 1.507 0.020
ION C9 C2 single 1.524 0.020
ION C4 C3 single 1.524 0.020
ION C3 C5 single 1.524 0.020
ION H3 C3 single 1.099 0.020
ION H41 C4 single 1.059 0.020
ION H42 C4 single 1.059 0.020
ION H43 C4 single 1.059 0.020
ION C5 C6 single 1.524 0.020
ION H51 C5 single 1.092 0.020
ION H52 C5 single 1.092 0.020
ION C6 C7 single 1.524 0.020
ION H61 C6 single 1.092 0.020
ION H62 C6 single 1.092 0.020
ION C7 C8 single 1.510 0.020
ION H71 C7 single 1.092 0.020
ION H72 C7 single 1.092 0.020
ION C8 C10 double 1.340 0.020
ION H91 C9 single 1.059 0.020
ION H92 C9 single 1.059 0.020
ION H93 C9 single 1.059 0.020
ION C10 C11 single 1.510 0.020
ION H10 C10 single 1.077 0.020
ION C11 C12 single 1.524 0.020
ION H111 C11 single 1.092 0.020
ION H112 C11 single 1.092 0.020
ION C12 C13 single 1.500 0.020
ION H121 C12 single 1.099 0.020
ION C14 C13 single 1.500 0.020
ION C13 C15 double 1.320 0.020
ION H141 C14 single 1.059 0.020
ION H142 C14 single 1.059 0.020
ION H143 C14 single 1.059 0.020
ION H151 C15 single 1.077 0.020
ION H152 C15 single 1.077 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
ION H151 C15 H152 120.000 3.000
ION H151 C15 C13 120.000 3.000
ION H152 C15 C13 120.000 3.000
ION C15 C13 C14 120.000 3.000
ION C15 C13 C12 120.000 3.000
ION C14 C13 C12 120.000 3.000
ION C13 C14 H143 109.470 3.000
ION C13 C14 H142 109.470 3.000
ION C13 C14 H141 109.470 3.000
ION H143 C14 H142 109.470 3.000
ION H143 C14 H141 109.470 3.000
ION H142 C14 H141 109.470 3.000
ION C13 C12 H121 108.810 3.000
ION C13 C12 C1 109.470 3.000
ION C13 C12 C11 109.470 3.000
ION H121 C12 C1 108.340 3.000
ION H121 C12 C11 108.340 3.000
ION C1 C12 C11 109.470 3.000
ION C12 C1 H12 109.470 3.000
ION C12 C1 H11 109.470 3.000
ION C12 C1 C2 111.000 3.000
ION H12 C1 H11 107.900 3.000
ION H12 C1 C2 109.470 3.000
ION H11 C1 C2 109.470 3.000
ION C12 C11 H111 109.470 3.000
ION C12 C11 H112 109.470 3.000
ION C12 C11 C10 109.470 3.000
ION H111 C11 H112 107.900 3.000
ION H111 C11 C10 109.470 3.000
ION H112 C11 C10 109.470 3.000
ION C11 C10 H10 120.000 3.000
ION C11 C10 C8 120.500 3.000
ION H10 C10 C8 120.000 3.000
ION C10 C8 C2 120.000 3.000
ION C10 C8 C7 120.000 3.000
ION C2 C8 C7 120.000 3.000
ION C8 C2 C9 109.470 3.000
ION C8 C2 C1 109.470 3.000
ION C8 C2 C3 109.470 3.000
ION C1 C2 C3 111.000 3.000
ION C9 C2 C1 111.000 3.000
ION C9 C2 C3 111.000 3.000
ION C2 C9 H93 109.470 3.000
ION C2 C9 H92 109.470 3.000
ION C2 C9 H91 109.470 3.000
ION H93 C9 H92 109.470 3.000
ION H93 C9 H91 109.470 3.000
ION H92 C9 H91 109.470 3.000
ION C8 C7 H71 109.470 3.000
ION C8 C7 H72 109.470 3.000
ION C8 C7 C6 109.470 3.000
ION H71 C7 H72 107.900 3.000
ION H71 C7 C6 109.470 3.000
ION H72 C7 C6 109.470 3.000
ION C7 C6 H61 109.470 3.000
ION C7 C6 H62 109.470 3.000
ION C7 C6 C5 111.000 3.000
ION H61 C6 H62 107.900 3.000
ION H61 C6 C5 109.470 3.000
ION H62 C6 C5 109.470 3.000
ION C6 C5 H51 109.470 3.000
ION C6 C5 H52 109.470 3.000
ION C6 C5 C3 111.000 3.000
ION H51 C5 H52 107.900 3.000
ION H51 C5 C3 109.470 3.000
ION H52 C5 C3 109.470 3.000
ION C5 C3 H3 108.340 3.000
ION C5 C3 C4 111.000 3.000
ION C5 C3 C2 111.000 3.000
ION H3 C3 C4 108.340 3.000
ION H3 C3 C2 108.340 3.000
ION C4 C3 C2 111.000 3.000
ION C3 C4 H43 109.470 3.000
ION C3 C4 H42 109.470 3.000
ION C3 C4 H41 109.470 3.000
ION H43 C4 H42 109.470 3.000
ION H43 C4 H41 109.470 3.000
ION H42 C4 H41 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
ION CONST_1 H152 C15 C13 C12 -0.042 0.000 0
ION var_1 C15 C13 C14 H141 0.036 20.000 1
ION var_2 C15 C13 C12 C11 119.960 20.000 3
ION var_3 C13 C12 C1 C2 180.000 20.000 3
ION var_4 C12 C1 C2 C8 30.000 20.000 1
ION var_5 C13 C12 C11 C10 180.000 20.000 3
ION var_6 C12 C11 C10 C8 -30.000 20.000 1
ION var_7 C11 C10 C8 C7 180.000 20.000 1
ION var_8 C10 C8 C2 C9 120.000 20.000 1
ION var_9 C8 C2 C3 C5 -60.000 20.000 1
ION var_10 C8 C2 C9 H91 -62.604 20.000 1
ION var_11 C10 C8 C7 C6 120.000 20.000 3
ION var_12 C8 C7 C6 C5 60.000 20.000 3
ION var_13 C7 C6 C5 C3 -60.000 20.000 3
ION var_14 C6 C5 C3 C4 180.000 20.000 3
ION var_15 C5 C3 C4 H41 59.941 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
ION chir_01 C2 C1 C3 C8 positiv
ION chir_02 C3 C2 C4 C5 negativ
ION chir_03 C12 C1 C11 C13 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
ION plan-1 C8 0.020
ION plan-1 C2 0.020
ION plan-1 C7 0.020
ION plan-1 C10 0.020
ION plan-1 H10 0.020
ION plan-2 C10 0.020
ION plan-2 C8 0.020
ION plan-2 C11 0.020
ION plan-2 H10 0.020
ION plan-3 C13 0.020
ION plan-3 C12 0.020
ION plan-3 C14 0.020
ION plan-3 C15 0.020
ION plan-3 H151 0.020
ION plan-3 H152 0.020
# ------------------------------------------------------
|
