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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
DIQ DIQ '2-METHYL-DECAHYDRO-ISOQUINOLINE-3-CA' non-polymer 32 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DIQ
#
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
DIQ OXT O OC -0.500 0.000 0.000 0.000
DIQ C C C 0.000 -0.946 -0.494 -0.653
DIQ O O OC -0.500 -0.926 -1.705 -0.963
DIQ C2 C CH1 0.000 -2.110 0.369 -1.064
DIQ H2 H H 0.000 -1.770 1.403 -1.218
DIQ C3 C CH2 0.000 -3.169 0.334 0.016
DIQ H31 H H 0.000 -2.738 0.692 0.954
DIQ H32 H H 0.000 -3.517 -0.693 0.145
DIQ C3A C CH1 0.000 -4.347 1.228 -0.379
DIQ H3A H H 0.000 -4.005 2.268 -0.468
DIQ C7A C CH1 0.000 -4.876 0.746 -1.731
DIQ H7A H H 0.000 -5.681 1.412 -2.072
DIQ C8 C CH2 0.000 -3.726 0.767 -2.744
DIQ H81 H H 0.000 -3.319 1.778 -2.810
DIQ H82 H H 0.000 -4.100 0.461 -3.724
DIQ N1 N NT 0.000 -2.675 -0.157 -2.310
DIQ CM C CH3 0.000 -1.609 -0.090 -3.319
DIQ HM3 H H 0.000 -0.874 -0.821 -3.104
DIQ HM2 H H 0.000 -2.019 -0.272 -4.278
DIQ HM1 H H 0.000 -1.166 0.872 -3.301
DIQ C7 C CH2 0.000 -5.406 -0.684 -1.613
DIQ H71 H H 0.000 -4.593 -1.347 -1.310
DIQ H72 H H 0.000 -5.796 -1.006 -2.581
DIQ C6 C CH2 0.000 -6.523 -0.735 -0.569
DIQ H61 H H 0.000 -6.905 -1.755 -0.493
DIQ H62 H H 0.000 -7.332 -0.066 -0.868
DIQ C5 C CH2 0.000 -5.969 -0.293 0.787
DIQ H51 H H 0.000 -5.153 -0.956 1.082
DIQ H52 H H 0.000 -6.761 -0.337 1.537
DIQ C4 C CH2 0.000 -5.448 1.140 0.677
DIQ H42 H H 0.000 -5.051 1.449 1.646
DIQ H41 H H 0.000 -6.275 1.797 0.398
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
DIQ OXT n/a C START
DIQ C OXT C2 .
DIQ O C . .
DIQ C2 C C3 .
DIQ H2 C2 . .
DIQ C3 C2 C3A .
DIQ H31 C3 . .
DIQ H32 C3 . .
DIQ C3A C3 C7A .
DIQ H3A C3A . .
DIQ C7A C3A C7 .
DIQ H7A C7A . .
DIQ C8 C7A N1 .
DIQ H81 C8 . .
DIQ H82 C8 . .
DIQ N1 C8 CM .
DIQ CM N1 HM1 .
DIQ HM3 CM . .
DIQ HM2 CM . .
DIQ HM1 CM . .
DIQ C7 C7A C6 .
DIQ H71 C7 . .
DIQ H72 C7 . .
DIQ C6 C7 C5 .
DIQ H61 C6 . .
DIQ H62 C6 . .
DIQ C5 C6 C4 .
DIQ H51 C5 . .
DIQ H52 C5 . .
DIQ C4 C5 H41 .
DIQ H42 C4 . .
DIQ H41 C4 . END
DIQ N1 C2 . ADD
DIQ C3A C4 . 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
DIQ CM N1 single 1.469 0.020
DIQ N1 C2 single 1.469 0.020
DIQ N1 C8 single 1.469 0.020
DIQ HM1 CM single 1.059 0.020
DIQ HM2 CM single 1.059 0.020
DIQ HM3 CM single 1.059 0.020
DIQ C2 C single 1.500 0.020
DIQ C3 C2 single 1.524 0.020
DIQ H2 C2 single 1.099 0.020
DIQ O C deloc 1.250 0.020
DIQ C OXT deloc 1.250 0.020
DIQ C3A C3 single 1.524 0.020
DIQ H31 C3 single 1.092 0.020
DIQ H32 C3 single 1.092 0.020
DIQ C3A C4 single 1.524 0.020
DIQ C7A C3A single 1.524 0.020
DIQ H3A C3A single 1.099 0.020
DIQ C4 C5 single 1.524 0.020
DIQ H41 C4 single 1.092 0.020
DIQ H42 C4 single 1.092 0.020
DIQ C5 C6 single 1.524 0.020
DIQ H51 C5 single 1.092 0.020
DIQ H52 C5 single 1.092 0.020
DIQ C6 C7 single 1.524 0.020
DIQ H61 C6 single 1.092 0.020
DIQ H62 C6 single 1.092 0.020
DIQ C7 C7A single 1.524 0.020
DIQ H71 C7 single 1.092 0.020
DIQ H72 C7 single 1.092 0.020
DIQ C8 C7A single 1.524 0.020
DIQ H7A C7A single 1.099 0.020
DIQ H81 C8 single 1.092 0.020
DIQ H82 C8 single 1.092 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
DIQ OXT C O 123.000 3.000
DIQ OXT C C2 118.500 3.000
DIQ O C C2 118.500 3.000
DIQ C C2 H2 108.810 3.000
DIQ C C2 C3 109.470 3.000
DIQ C C2 N1 109.500 3.000
DIQ H2 C2 C3 108.340 3.000
DIQ H2 C2 N1 109.500 3.000
DIQ C3 C2 N1 109.500 3.000
DIQ C2 C3 H31 109.470 3.000
DIQ C2 C3 H32 109.470 3.000
DIQ C2 C3 C3A 111.000 3.000
DIQ H31 C3 H32 107.900 3.000
DIQ H31 C3 C3A 109.470 3.000
DIQ H32 C3 C3A 109.470 3.000
DIQ C3 C3A H3A 108.340 3.000
DIQ C3 C3A C7A 111.000 3.000
DIQ C3 C3A C4 109.470 3.000
DIQ H3A C3A C7A 108.340 3.000
DIQ H3A C3A C4 108.340 3.000
DIQ C7A C3A C4 111.000 3.000
DIQ C3A C7A H7A 108.340 3.000
DIQ C3A C7A C8 111.000 3.000
DIQ C3A C7A C7 111.000 3.000
DIQ H7A C7A C8 108.340 3.000
DIQ H7A C7A C7 108.340 3.000
DIQ C8 C7A C7 109.470 3.000
DIQ C7A C8 H81 109.470 3.000
DIQ C7A C8 H82 109.470 3.000
DIQ C7A C8 N1 109.500 3.000
DIQ H81 C8 H82 107.900 3.000
DIQ H81 C8 N1 109.470 3.000
DIQ H82 C8 N1 109.470 3.000
DIQ C8 N1 CM 109.470 3.000
DIQ C8 N1 C2 109.470 3.000
DIQ CM N1 C2 109.470 3.000
DIQ N1 CM HM3 109.470 3.000
DIQ N1 CM HM2 109.470 3.000
DIQ N1 CM HM1 109.470 3.000
DIQ HM3 CM HM2 109.470 3.000
DIQ HM3 CM HM1 109.470 3.000
DIQ HM2 CM HM1 109.470 3.000
DIQ C7A C7 H71 109.470 3.000
DIQ C7A C7 H72 109.470 3.000
DIQ C7A C7 C6 111.000 3.000
DIQ H71 C7 H72 107.900 3.000
DIQ H71 C7 C6 109.470 3.000
DIQ H72 C7 C6 109.470 3.000
DIQ C7 C6 H61 109.470 3.000
DIQ C7 C6 H62 109.470 3.000
DIQ C7 C6 C5 111.000 3.000
DIQ H61 C6 H62 107.900 3.000
DIQ H61 C6 C5 109.470 3.000
DIQ H62 C6 C5 109.470 3.000
DIQ C6 C5 H51 109.470 3.000
DIQ C6 C5 H52 109.470 3.000
DIQ C6 C5 C4 111.000 3.000
DIQ H51 C5 H52 107.900 3.000
DIQ H51 C5 C4 109.470 3.000
DIQ H52 C5 C4 109.470 3.000
DIQ C5 C4 H42 109.470 3.000
DIQ C5 C4 H41 109.470 3.000
DIQ C5 C4 C3A 111.000 3.000
DIQ H42 C4 H41 107.900 3.000
DIQ H42 C4 C3A 109.470 3.000
DIQ H41 C4 C3A 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
DIQ var_1 OXT C C2 C3 -89.956 20.000 3
DIQ var_2 C C2 C3 C3A 180.000 20.000 3
DIQ var_3 C2 C3 C3A C7A 60.000 20.000 3
DIQ var_4 C3 C3A C4 C5 -60.000 20.000 3
DIQ var_5 C3 C3A C7A C7 60.000 20.000 3
DIQ var_6 C3A C7A C8 N1 60.000 20.000 3
DIQ var_7 C7A C8 N1 CM 180.000 20.000 1
DIQ var_8 C8 N1 C2 C 180.000 20.000 1
DIQ var_9 C8 N1 CM HM1 66.226 20.000 1
DIQ var_10 C3A C7A C7 C6 60.000 20.000 3
DIQ var_11 C7A C7 C6 C5 -60.000 20.000 3
DIQ var_12 C7 C6 C5 C4 60.000 20.000 3
DIQ var_13 C6 C5 C4 C3A -60.000 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
DIQ chir_01 N1 CM C2 C8 negativ
DIQ chir_02 C2 N1 C C3 positiv
DIQ chir_03 C3A C3 C4 C7A positiv
DIQ chir_04 C7A C3A C7 C8 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
DIQ plan-1 C 0.020
DIQ plan-1 C2 0.000
DIQ plan-1 O 0.000
DIQ plan-1 OXT 0.000
# ------------------------------------------------------
|
