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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
CIA CIA '"6-BENZO[1,3]DIOXOL-5-YL-2-METHYL-2,' non-polymer 48 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CIA
#
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
CIA O32 O O 0.000 0.000 0.000 0.000
CIA C31 C C 0.000 -0.947 0.757 -0.027
CIA N15 N N 0.000 -0.771 1.993 0.436
CIA C18 C CH3 0.000 0.552 2.355 0.952
CIA H183 H H 0.000 0.801 1.723 1.766
CIA H182 H H 0.000 1.275 2.241 0.186
CIA H181 H H 0.000 0.543 3.362 1.280
CIA C16 C CH2 0.000 -1.814 3.005 0.457
CIA H161 H H 0.000 -1.453 3.876 -0.094
CIA H162 H H 0.000 -1.997 3.284 1.497
CIA C17 C C 0.000 -3.084 2.515 -0.159
CIA O20 O O 0.000 -4.018 3.286 -0.218
CIA C11 C CH1 0.000 -2.239 0.241 -0.573
CIA H11 H H 0.000 -2.061 -0.150 -1.585
CIA C10 C CH2 0.000 -2.757 -0.903 0.310
CIA H102 H H 0.000 -2.722 -0.604 1.360
CIA H101 H H 0.000 -2.136 -1.790 0.165
CIA C7 C CR5 0.000 -4.179 -1.214 -0.079
CIA N12 N N 0.000 -3.258 1.286 -0.651
CIA C13 C CH1 0.000 -4.538 0.955 -1.314
CIA H13 H H 0.000 -4.394 0.909 -2.403
CIA C22 C CR6 0.000 -5.575 1.996 -0.979
CIA C23 C CR16 0.000 -6.045 2.110 0.316
CIA H23 H H 0.000 -5.671 1.448 1.088
CIA C24 C CR6 0.000 -6.995 3.069 0.628
CIA O28 O O2 0.000 -7.609 3.385 1.805
CIA C29 C CH2 0.000 -8.173 4.695 1.604
CIA H292 H H 0.000 -7.485 5.491 1.897
CIA H291 H H 0.000 -9.121 4.822 2.131
CIA O30 O O2 0.000 -8.401 4.755 0.184
CIA C25 C CR6 0.000 -7.482 3.911 -0.369
CIA C26 C CR16 0.000 -7.010 3.787 -1.666
CIA H26 H H 0.000 -7.387 4.441 -2.444
CIA C27 C CR16 0.000 -6.059 2.831 -1.969
CIA H27 H H 0.000 -5.692 2.736 -2.983
CIA C8 C CR5 0.000 -4.978 -0.395 -0.795
CIA N9 N NR15 0.000 -6.207 -0.975 -0.968
CIA HN9 H H 0.000 -7.002 -0.549 -1.485
CIA C5 C CR56 0.000 -6.230 -2.197 -0.360
CIA C4 C CR16 0.000 -7.225 -3.165 -0.245
CIA H4 H H 0.000 -8.205 -3.024 -0.684
CIA C3 C CR16 0.000 -6.903 -4.315 0.455
CIA H3 H H 0.000 -7.654 -5.088 0.563
CIA C6 C CR56 0.000 -4.953 -2.402 0.225
CIA C1 C CR16 0.000 -4.655 -3.574 0.925
CIA H1 H H 0.000 -3.681 -3.736 1.371
CIA C2 C CR16 0.000 -5.655 -4.511 1.021
CIA H2 H H 0.000 -5.461 -5.432 1.557
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
CIA O32 n/a C31 START
CIA C31 O32 C11 .
CIA N15 C31 C16 .
CIA C18 N15 H181 .
CIA H183 C18 . .
CIA H182 C18 . .
CIA H181 C18 . .
CIA C16 N15 C17 .
CIA H161 C16 . .
CIA H162 C16 . .
CIA C17 C16 O20 .
CIA O20 C17 . .
CIA C11 C31 N12 .
CIA H11 C11 . .
CIA C10 C11 C7 .
CIA H102 C10 . .
CIA H101 C10 . .
CIA C7 C10 . .
CIA N12 C11 C13 .
CIA C13 N12 C8 .
CIA H13 C13 . .
CIA C22 C13 C23 .
CIA C23 C22 C24 .
CIA H23 C23 . .
CIA C24 C23 C25 .
CIA O28 C24 C29 .
CIA C29 O28 O30 .
CIA H292 C29 . .
CIA H291 C29 . .
CIA O30 C29 . .
CIA C25 C24 C26 .
CIA C26 C25 C27 .
CIA H26 C26 . .
CIA C27 C26 H27 .
CIA H27 C27 . .
CIA C8 C13 N9 .
CIA N9 C8 C5 .
CIA HN9 N9 . .
CIA C5 N9 C6 .
CIA C4 C5 C3 .
CIA H4 C4 . .
CIA C3 C4 H3 .
CIA H3 C3 . .
CIA C6 C5 C1 .
CIA C1 C6 C2 .
CIA H1 C1 . .
CIA C2 C1 H2 .
CIA H2 C2 . END
CIA C3 C2 . ADD
CIA C6 C7 . ADD
CIA C7 C8 . ADD
CIA N12 C17 . ADD
CIA C22 C27 . ADD
CIA C25 O30 . 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
CIA C3 C2 double 1.390 0.020
CIA C3 C4 single 1.390 0.020
CIA H3 C3 single 1.083 0.020
CIA C2 C1 single 1.390 0.020
CIA H2 C2 single 1.083 0.020
CIA C1 C6 double 1.390 0.020
CIA H1 C1 single 1.083 0.020
CIA C6 C7 single 1.490 0.020
CIA C6 C5 single 1.490 0.020
CIA C7 C8 double 1.490 0.020
CIA C7 C10 single 1.510 0.020
CIA N9 C8 single 1.340 0.020
CIA C8 C13 single 1.480 0.020
CIA C5 N9 single 1.340 0.020
CIA HN9 N9 single 1.040 0.020
CIA C4 C5 double 1.390 0.020
CIA H4 C4 single 1.083 0.020
CIA C13 N12 single 1.455 0.020
CIA C22 C13 single 1.480 0.020
CIA H13 C13 single 1.099 0.020
CIA N12 C17 single 1.330 0.020
CIA N12 C11 single 1.455 0.020
CIA O20 C17 double 1.220 0.020
CIA C17 C16 single 1.510 0.020
CIA C16 N15 single 1.455 0.020
CIA H161 C16 single 1.092 0.020
CIA H162 C16 single 1.092 0.020
CIA N15 C31 single 1.330 0.020
CIA C18 N15 single 1.455 0.020
CIA C31 O32 double 1.220 0.020
CIA C11 C31 single 1.500 0.020
CIA C10 C11 single 1.524 0.020
CIA H11 C11 single 1.099 0.020
CIA H101 C10 single 1.092 0.020
CIA H102 C10 single 1.092 0.020
CIA H181 C18 single 1.059 0.020
CIA H182 C18 single 1.059 0.020
CIA H183 C18 single 1.059 0.020
CIA C22 C27 double 1.390 0.020
CIA C23 C22 single 1.390 0.020
CIA C27 C26 single 1.390 0.020
CIA H27 C27 single 1.083 0.020
CIA C26 C25 double 1.390 0.020
CIA H26 C26 single 1.083 0.020
CIA C25 O30 single 1.370 0.020
CIA C25 C24 single 1.487 0.020
CIA O30 C29 single 1.426 0.020
CIA C29 O28 single 1.426 0.020
CIA H291 C29 single 1.092 0.020
CIA H292 C29 single 1.092 0.020
CIA O28 C24 single 1.370 0.020
CIA C24 C23 double 1.390 0.020
CIA H23 C23 single 1.083 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
CIA O32 C31 N15 123.000 3.000
CIA O32 C31 C11 120.500 3.000
CIA N15 C31 C11 116.500 3.000
CIA C31 N15 C18 127.000 3.000
CIA C31 N15 C16 127.000 3.000
CIA C18 N15 C16 120.000 3.000
CIA N15 C18 H183 109.470 3.000
CIA N15 C18 H182 109.470 3.000
CIA N15 C18 H181 109.470 3.000
CIA H183 C18 H182 109.470 3.000
CIA H183 C18 H181 109.470 3.000
CIA H182 C18 H181 109.470 3.000
CIA N15 C16 H161 109.470 3.000
CIA N15 C16 H162 109.470 3.000
CIA N15 C16 C17 109.500 3.000
CIA H161 C16 H162 107.900 3.000
CIA H161 C16 C17 109.470 3.000
CIA H162 C16 C17 109.470 3.000
CIA C16 C17 O20 120.500 3.000
CIA C16 C17 N12 116.500 3.000
CIA O20 C17 N12 123.000 3.000
CIA C31 C11 H11 108.810 3.000
CIA C31 C11 C10 109.470 3.000
CIA C31 C11 N12 111.600 3.000
CIA H11 C11 C10 108.340 3.000
CIA H11 C11 N12 109.470 3.000
CIA C10 C11 N12 105.000 3.000
CIA C11 C10 H102 109.470 3.000
CIA C11 C10 H101 109.470 3.000
CIA C11 C10 C7 109.470 3.000
CIA H102 C10 H101 107.900 3.000
CIA H102 C10 C7 109.470 3.000
CIA H101 C10 C7 109.470 3.000
CIA C10 C7 C6 126.000 3.000
CIA C10 C7 C8 126.000 3.000
CIA C6 C7 C8 108.000 3.000
CIA C11 N12 C13 120.000 3.000
CIA C11 N12 C17 121.000 3.000
CIA C13 N12 C17 121.000 3.000
CIA N12 C13 H13 109.470 3.000
CIA N12 C13 C22 109.500 3.000
CIA N12 C13 C8 109.500 3.000
CIA H13 C13 C22 109.470 3.000
CIA H13 C13 C8 109.470 3.000
CIA C22 C13 C8 109.500 3.000
CIA C13 C22 C23 120.000 3.000
CIA C13 C22 C27 120.000 3.000
CIA C23 C22 C27 120.000 3.000
CIA C22 C23 H23 120.000 3.000
CIA C22 C23 C24 120.000 3.000
CIA H23 C23 C24 120.000 3.000
CIA C23 C24 O28 120.000 3.000
CIA C23 C24 C25 120.000 3.000
CIA O28 C24 C25 120.000 3.000
CIA C24 O28 C29 120.000 3.000
CIA O28 C29 H292 109.470 3.000
CIA O28 C29 H291 109.470 3.000
CIA O28 C29 O30 109.500 3.000
CIA H292 C29 H291 107.900 3.000
CIA H292 C29 O30 109.470 3.000
CIA H291 C29 O30 109.470 3.000
CIA C29 O30 C25 120.000 3.000
CIA C24 C25 C26 120.000 3.000
CIA C24 C25 O30 120.000 3.000
CIA C26 C25 O30 120.000 3.000
CIA C25 C26 H26 120.000 3.000
CIA C25 C26 C27 120.000 3.000
CIA H26 C26 C27 120.000 3.000
CIA C26 C27 H27 120.000 3.000
CIA C26 C27 C22 120.000 3.000
CIA H27 C27 C22 120.000 3.000
CIA C13 C8 N9 126.000 3.000
CIA C13 C8 C7 126.000 3.000
CIA N9 C8 C7 108.000 3.000
CIA C8 N9 HN9 126.000 3.000
CIA C8 N9 C5 108.000 3.000
CIA HN9 N9 C5 126.000 3.000
CIA N9 C5 C4 132.000 3.000
CIA N9 C5 C6 108.000 3.000
CIA C4 C5 C6 120.000 3.000
CIA C5 C4 H4 120.000 3.000
CIA C5 C4 C3 120.000 3.000
CIA H4 C4 C3 120.000 3.000
CIA C4 C3 H3 120.000 3.000
CIA C4 C3 C2 120.000 3.000
CIA H3 C3 C2 120.000 3.000
CIA C5 C6 C1 120.000 3.000
CIA C5 C6 C7 108.000 3.000
CIA C1 C6 C7 126.000 3.000
CIA C6 C1 H1 120.000 3.000
CIA C6 C1 C2 120.000 3.000
CIA H1 C1 C2 120.000 3.000
CIA C1 C2 H2 120.000 3.000
CIA C1 C2 C3 120.000 3.000
CIA H2 C2 C3 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
CIA CONST_1 O32 C31 N15 C16 180.000 0.000 0
CIA var_1 C31 N15 C18 H181 179.751 20.000 1
CIA var_2 C31 N15 C16 C17 0.000 20.000 1
CIA var_3 N15 C16 C17 O20 180.000 20.000 3
CIA var_4 O32 C31 C11 N12 180.000 20.000 3
CIA var_5 C31 C11 C10 C7 180.000 20.000 3
CIA var_6 C11 C10 C7 C6 150.000 20.000 2
CIA CONST_2 C10 C7 C8 C13 0.000 0.000 0
CIA var_7 C31 C11 N12 C13 180.000 20.000 3
CIA CONST_3 C11 N12 C17 C16 0.000 0.000 0
CIA var_8 C11 N12 C13 C8 60.000 20.000 3
CIA var_9 N12 C13 C22 C23 -67.284 20.000 1
CIA CONST_4 C13 C22 C27 C26 180.000 0.000 0
CIA CONST_5 C13 C22 C23 C24 180.000 0.000 0
CIA CONST_6 C22 C23 C24 C25 0.000 0.000 0
CIA var_10 C23 C24 O28 C29 150.000 20.000 1
CIA var_11 C24 O28 C29 O30 30.000 20.000 1
CIA var_12 O28 C29 O30 C25 -30.000 20.000 1
CIA CONST_7 C23 C24 C25 C26 0.000 0.000 0
CIA var_13 C24 C25 O30 C29 30.000 20.000 1
CIA CONST_8 C24 C25 C26 C27 0.000 0.000 0
CIA CONST_9 C25 C26 C27 C22 0.000 0.000 0
CIA var_14 N12 C13 C8 N9 180.000 20.000 1
CIA CONST_10 C13 C8 N9 C5 180.000 0.000 0
CIA CONST_11 C8 N9 C5 C6 0.000 0.000 0
CIA CONST_12 N9 C5 C4 C3 180.000 0.000 0
CIA CONST_13 C5 C4 C3 C2 0.000 0.000 0
CIA CONST_14 C4 C3 C2 C1 0.000 0.000 0
CIA CONST_15 N9 C5 C6 C1 180.000 0.000 0
CIA CONST_16 C5 C6 C7 C10 180.000 0.000 0
CIA CONST_17 C5 C6 C1 C2 0.000 0.000 0
CIA CONST_18 C6 C1 C2 C3 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
CIA chir_01 C13 C8 N12 C22 positiv
CIA chir_02 C11 N12 C31 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
CIA plan-1 C3 0.020
CIA plan-1 C2 0.020
CIA plan-1 C4 0.020
CIA plan-1 H3 0.020
CIA plan-1 C1 0.020
CIA plan-1 H2 0.020
CIA plan-1 C6 0.020
CIA plan-1 H1 0.020
CIA plan-1 C7 0.020
CIA plan-1 C5 0.020
CIA plan-1 C8 0.020
CIA plan-1 N9 0.020
CIA plan-1 C10 0.020
CIA plan-1 C13 0.020
CIA plan-1 HN9 0.020
CIA plan-1 H4 0.020
CIA plan-2 N12 0.020
CIA plan-2 C13 0.020
CIA plan-2 C17 0.020
CIA plan-2 C11 0.020
CIA plan-3 C17 0.020
CIA plan-3 N12 0.020
CIA plan-3 O20 0.020
CIA plan-3 C16 0.020
CIA plan-4 N15 0.020
CIA plan-4 C16 0.020
CIA plan-4 C31 0.020
CIA plan-4 C18 0.020
CIA plan-5 C31 0.020
CIA plan-5 N15 0.020
CIA plan-5 O32 0.020
CIA plan-5 C11 0.020
CIA plan-6 C22 0.020
CIA plan-6 C13 0.020
CIA plan-6 C27 0.020
CIA plan-6 C23 0.020
CIA plan-6 C26 0.020
CIA plan-6 C25 0.020
CIA plan-6 C24 0.020
CIA plan-6 H27 0.020
CIA plan-6 H26 0.020
CIA plan-6 O30 0.020
CIA plan-6 O28 0.020
CIA plan-6 H23 0.020
# ------------------------------------------------------
|
