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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
AIL AIL 'N-{[(3S,5S)-5-(1,3-THIAZOLIDIN-3-YLC' non-polymer 39 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AIL
#
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
AIL O16 O O 0.000 0.000 0.000 0.000
AIL C15 C C 0.000 -0.562 -1.041 -0.330
AIL C21 C CR5 0.000 -0.005 -1.843 -1.450
AIL C20 C CR15 0.000 1.118 -1.474 -2.108
AIL H20 H H 0.000 1.714 -0.593 -1.907
AIL S19 S S2 0.000 1.427 -2.650 -3.318
AIL C18 C CR15 0.000 0.025 -3.502 -2.815
AIL H18 H H 0.000 -0.285 -4.422 -3.294
AIL N17 N NRD5 0.000 -0.651 -2.977 -1.816
AIL N14 N NH1 0.000 -1.727 -1.527 0.269
AIL HN14 H H 0.000 -2.116 -2.395 -0.072
AIL C6 C CH2 0.000 -2.392 -0.860 1.336
AIL H61 H H 0.000 -1.659 -0.309 1.930
AIL H62 H H 0.000 -2.891 -1.597 1.968
AIL C5 C CH1 0.000 -3.420 0.107 0.774
AIL H5 H H 0.000 -2.903 0.864 0.167
AIL C1 C CH2 0.000 -4.234 0.810 1.848
AIL H12 H H 0.000 -3.694 1.645 2.299
AIL H11 H H 0.000 -4.567 0.127 2.632
AIL C4 C CH2 0.000 -4.488 -0.568 -0.083
AIL H41 H H 0.000 -4.669 -1.599 0.231
AIL H42 H H 0.000 -4.228 -0.553 -1.143
AIL C3 C CH1 0.000 -5.747 0.264 0.147
AIL H3 H H 0.000 -6.086 0.710 -0.798
AIL N2 N NH1 0.000 -5.398 1.318 1.111
AIL HN2 H H 0.000 -5.863 2.206 1.239
AIL C7 C C 0.000 -6.847 -0.541 0.765
AIL O8 O O 0.000 -6.909 -0.668 1.990
AIL N9 N N 0.000 -7.749 -1.112 -0.124
AIL C13 C CH2 0.000 -7.771 -0.869 -1.561
AIL H131 H H 0.000 -6.809 -1.127 -2.008
AIL H132 H H 0.000 -7.998 0.179 -1.769
AIL S12 S S2 0.000 -9.066 -1.919 -2.265
AIL C11 C CH2 0.000 -9.262 -2.887 -0.752
AIL H111 H H 0.000 -8.603 -3.758 -0.732
AIL H112 H H 0.000 -10.294 -3.210 -0.599
AIL C10 C CH2 0.000 -8.863 -1.923 0.350
AIL H102 H H 0.000 -8.557 -2.480 1.238
AIL H101 H H 0.000 -9.706 -1.276 0.600
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
AIL O16 n/a C15 START
AIL C15 O16 N14 .
AIL C21 C15 N17 .
AIL C20 C21 S19 .
AIL H20 C20 . .
AIL S19 C20 C18 .
AIL C18 S19 H18 .
AIL H18 C18 . .
AIL N17 C21 . .
AIL N14 C15 C6 .
AIL HN14 N14 . .
AIL C6 N14 C5 .
AIL H61 C6 . .
AIL H62 C6 . .
AIL C5 C6 C4 .
AIL H5 C5 . .
AIL C1 C5 H11 .
AIL H12 C1 . .
AIL H11 C1 . .
AIL C4 C5 C3 .
AIL H41 C4 . .
AIL H42 C4 . .
AIL C3 C4 C7 .
AIL H3 C3 . .
AIL N2 C3 HN2 .
AIL HN2 N2 . .
AIL C7 C3 N9 .
AIL O8 C7 . .
AIL N9 C7 C13 .
AIL C13 N9 S12 .
AIL H131 C13 . .
AIL H132 C13 . .
AIL S12 C13 C11 .
AIL C11 S12 C10 .
AIL H111 C11 . .
AIL H112 C11 . .
AIL C10 C11 H101 .
AIL H102 C10 . .
AIL H101 C10 . END
AIL C1 N2 . ADD
AIL N9 C10 . ADD
AIL N17 C18 . 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
AIL C1 N2 single 1.450 0.020
AIL C1 C5 single 1.524 0.020
AIL H11 C1 single 1.092 0.020
AIL H12 C1 single 1.092 0.020
AIL N2 C3 single 1.450 0.020
AIL HN2 N2 single 1.010 0.020
AIL C7 C3 single 1.500 0.020
AIL C3 C4 single 1.524 0.020
AIL H3 C3 single 1.099 0.020
AIL C4 C5 single 1.524 0.020
AIL H41 C4 single 1.092 0.020
AIL H42 C4 single 1.092 0.020
AIL C5 C6 single 1.524 0.020
AIL H5 C5 single 1.099 0.020
AIL C6 N14 single 1.450 0.020
AIL H61 C6 single 1.092 0.020
AIL H62 C6 single 1.092 0.020
AIL N9 C7 single 1.330 0.020
AIL O8 C7 double 1.220 0.020
AIL N9 C10 single 1.455 0.020
AIL C13 N9 single 1.455 0.020
AIL C10 C11 single 1.524 0.020
AIL H101 C10 single 1.092 0.020
AIL H102 C10 single 1.092 0.020
AIL C11 S12 single 1.762 0.020
AIL H111 C11 single 1.092 0.020
AIL H112 C11 single 1.092 0.020
AIL S12 C13 single 1.762 0.020
AIL H131 C13 single 1.092 0.020
AIL H132 C13 single 1.092 0.020
AIL N14 C15 single 1.330 0.020
AIL HN14 N14 single 1.010 0.020
AIL C21 C15 single 1.490 0.020
AIL C15 O16 double 1.220 0.020
AIL N17 C21 single 1.350 0.020
AIL N17 C18 double 1.350 0.020
AIL C18 S19 single 1.745 0.020
AIL H18 C18 single 1.083 0.020
AIL S19 C20 single 1.745 0.020
AIL C20 C21 double 1.387 0.020
AIL H20 C20 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
AIL O16 C15 C21 120.500 3.000
AIL O16 C15 N14 123.000 3.000
AIL C21 C15 N14 120.000 3.000
AIL C15 C21 C20 126.000 3.000
AIL C15 C21 N17 126.000 3.000
AIL C20 C21 N17 108.000 3.000
AIL C21 C20 H20 126.000 3.000
AIL C21 C20 S19 108.000 3.000
AIL H20 C20 S19 108.000 3.000
AIL C20 S19 C18 89.198 3.000
AIL S19 C18 H18 108.000 3.000
AIL S19 C18 N17 108.000 3.000
AIL H18 C18 N17 126.000 3.000
AIL C21 N17 C18 108.000 3.000
AIL C15 N14 HN14 120.000 3.000
AIL C15 N14 C6 121.500 3.000
AIL HN14 N14 C6 118.500 3.000
AIL N14 C6 H61 109.470 3.000
AIL N14 C6 H62 109.470 3.000
AIL N14 C6 C5 110.000 3.000
AIL H61 C6 H62 107.900 3.000
AIL H61 C6 C5 109.470 3.000
AIL H62 C6 C5 109.470 3.000
AIL C6 C5 H5 108.340 3.000
AIL C6 C5 C1 109.470 3.000
AIL C6 C5 C4 109.470 3.000
AIL H5 C5 C1 108.340 3.000
AIL H5 C5 C4 108.340 3.000
AIL C1 C5 C4 109.470 3.000
AIL C5 C1 H12 109.470 3.000
AIL C5 C1 H11 109.470 3.000
AIL C5 C1 N2 110.000 3.000
AIL H12 C1 H11 107.900 3.000
AIL H12 C1 N2 109.470 3.000
AIL H11 C1 N2 109.470 3.000
AIL C5 C4 H41 109.470 3.000
AIL C5 C4 H42 109.470 3.000
AIL C5 C4 C3 111.000 3.000
AIL H41 C4 H42 107.900 3.000
AIL H41 C4 C3 109.470 3.000
AIL H42 C4 C3 109.470 3.000
AIL C4 C3 H3 108.340 3.000
AIL C4 C3 N2 110.000 3.000
AIL C4 C3 C7 109.470 3.000
AIL H3 C3 N2 108.550 3.000
AIL H3 C3 C7 108.810 3.000
AIL N2 C3 C7 111.600 3.000
AIL C3 N2 HN2 118.500 3.000
AIL C3 N2 C1 120.000 3.000
AIL HN2 N2 C1 118.500 3.000
AIL C3 C7 O8 120.500 3.000
AIL C3 C7 N9 116.500 3.000
AIL O8 C7 N9 123.000 3.000
AIL C7 N9 C13 127.000 3.000
AIL C7 N9 C10 127.000 3.000
AIL C13 N9 C10 120.000 3.000
AIL N9 C13 H131 109.470 3.000
AIL N9 C13 H132 109.470 3.000
AIL N9 C13 S12 109.500 3.000
AIL H131 C13 H132 107.900 3.000
AIL H131 C13 S12 109.500 3.000
AIL H132 C13 S12 109.500 3.000
AIL C13 S12 C11 93.610 3.000
AIL S12 C11 H111 109.500 3.000
AIL S12 C11 H112 109.500 3.000
AIL S12 C11 C10 109.500 3.000
AIL H111 C11 H112 107.900 3.000
AIL H111 C11 C10 109.470 3.000
AIL H112 C11 C10 109.470 3.000
AIL C11 C10 H102 109.470 3.000
AIL C11 C10 H101 109.470 3.000
AIL C11 C10 N9 105.000 3.000
AIL H102 C10 H101 107.900 3.000
AIL H102 C10 N9 109.470 3.000
AIL H101 C10 N9 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
AIL var_1 O16 C15 C21 N17 -178.880 20.000 1
AIL CONST_1 C15 C21 C20 S19 180.000 0.000 0
AIL CONST_2 C21 C20 S19 C18 0.000 0.000 0
AIL CONST_3 C20 S19 C18 N17 0.000 0.000 0
AIL CONST_4 C15 C21 N17 C18 180.000 0.000 0
AIL CONST_5 C21 N17 C18 S19 0.000 0.000 0
AIL CONST_6 O16 C15 N14 C6 0.000 0.000 0
AIL var_2 C15 N14 C6 C5 89.952 20.000 3
AIL var_3 N14 C6 C5 C4 59.632 20.000 3
AIL var_4 C6 C5 C1 N2 -150.000 20.000 3
AIL var_5 C5 C1 N2 C3 30.000 20.000 3
AIL var_6 C6 C5 C4 C3 150.000 20.000 3
AIL var_7 C5 C4 C3 C7 -120.000 20.000 3
AIL var_8 C4 C3 N2 C1 -30.000 20.000 3
AIL var_9 C4 C3 C7 N9 -93.596 20.000 3
AIL CONST_7 C3 C7 N9 C13 0.000 0.000 0
AIL var_10 C7 N9 C10 C11 -150.000 20.000 1
AIL var_11 C7 N9 C13 S12 180.000 20.000 1
AIL var_12 N9 C13 S12 C11 0.000 20.000 1
AIL var_13 C13 S12 C11 C10 30.000 20.000 1
AIL var_14 S12 C11 C10 N9 -30.000 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
AIL chir_01 C3 N2 C4 C7 negativ
AIL chir_02 C5 C1 C4 C6 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
AIL plan-1 N2 0.020
AIL plan-1 C1 0.020
AIL plan-1 C3 0.020
AIL plan-1 HN2 0.020
AIL plan-2 C7 0.020
AIL plan-2 C3 0.020
AIL plan-2 O8 0.020
AIL plan-2 N9 0.020
AIL plan-3 N9 0.020
AIL plan-3 C7 0.020
AIL plan-3 C10 0.020
AIL plan-3 C13 0.020
AIL plan-4 N14 0.020
AIL plan-4 C6 0.020
AIL plan-4 C15 0.020
AIL plan-4 HN14 0.020
AIL plan-5 C15 0.020
AIL plan-5 N14 0.020
AIL plan-5 O16 0.020
AIL plan-5 C21 0.020
AIL plan-5 HN14 0.020
AIL plan-6 N17 0.020
AIL plan-6 C18 0.020
AIL plan-6 C21 0.020
AIL plan-6 S19 0.020
AIL plan-6 C20 0.020
AIL plan-6 H18 0.020
AIL plan-6 H20 0.020
AIL plan-6 C15 0.020
# ------------------------------------------------------
|
