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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
AS0 AS0 '"4-[(11BETA,17BETA)-17-METHOXY-17-(M' non-polymer 68 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AS0
#
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
AS0 O14 O O 0.000 0.000 0.000 0.000
AS0 C13 C C 0.000 -0.814 0.650 0.651
AS0 C12 C C1 0.000 -2.243 0.665 0.252
AS0 H12 H H 0.000 -2.557 0.113 -0.618
AS0 C15 C CH2 0.000 -0.425 1.390 1.908
AS0 H151 H H 0.000 0.608 1.732 1.811
AS0 H152 H H 0.000 -0.502 0.708 2.757
AS0 C16 C CH2 0.000 -1.338 2.588 2.132
AS0 H161 H H 0.000 -1.156 3.314 1.337
AS0 H162 H H 0.000 -1.090 3.036 3.096
AS0 C17 C C 0.000 -2.799 2.182 2.123
AS0 C11 C C 0.000 -3.151 1.358 0.959
AS0 C10 C CH2 0.000 -4.608 1.309 0.589
AS0 H101 H H 0.000 -4.775 0.510 -0.136
AS0 H102 H H 0.000 -4.907 2.264 0.151
AS0 C9 C CH2 0.000 -5.431 1.043 1.838
AS0 H92 H H 0.000 -5.132 0.080 2.258
AS0 H91 H H 0.000 -6.487 1.005 1.562
AS0 C18 C C 0.000 -3.734 2.576 3.028
AS0 C8 C CH1 0.000 -5.211 2.152 2.883
AS0 H8 H H 0.000 -5.780 3.034 2.556
AS0 C19 C CH1 0.000 -3.400 3.478 4.235
AS0 H19 H H 0.000 -2.355 3.235 4.472
AS0 C20 C CH2 0.000 -4.184 3.109 5.534
AS0 H201 H H 0.000 -4.076 3.954 6.218
AS0 H202 H H 0.000 -3.692 2.233 5.960
AS0 C21 C CT 0.000 -5.676 2.809 5.321
AS0 C22 C CH3 0.000 -6.425 4.120 4.956
AS0 H223 H H 0.000 -6.050 4.506 4.041
AS0 H222 H H 0.000 -7.463 3.925 4.851
AS0 H221 H H 0.000 -6.282 4.841 5.722
AS0 C7 C CH1 0.000 -5.771 1.714 4.241
AS0 H7 H H 0.000 -5.162 0.867 4.584
AS0 C6 C CH2 0.000 -7.233 1.275 4.310
AS0 H61 H H 0.000 -7.361 0.243 3.978
AS0 H62 H H 0.000 -7.880 1.928 3.721
AS0 C5 C CH2 0.000 -7.603 1.388 5.799
AS0 H52 H H 0.000 -7.741 0.398 6.238
AS0 H51 H H 0.000 -8.518 1.971 5.926
AS0 C4 C CT 0.000 -6.425 2.110 6.504
AS0 O32 O O2 0.000 -6.929 3.073 7.428
AS0 C33 C CH3 0.000 -7.736 2.461 8.423
AS0 H333 H H 0.000 -8.656 2.980 8.498
AS0 H332 H H 0.000 -7.918 1.453 8.157
AS0 H331 H H 0.000 -7.233 2.497 9.354
AS0 C3 C CH2 0.000 -5.594 1.114 7.322
AS0 H31A H H 0.000 -5.190 0.338 6.669
AS0 H32 H H 0.000 -6.216 0.653 8.093
AS0 O2 O O2 0.000 -4.532 1.818 7.932
AS0 C1 C CH3 0.000 -3.707 0.961 8.715
AS0 H13 H H 0.000 -3.567 1.387 9.674
AS0 H12A H H 0.000 -4.174 0.016 8.813
AS0 H11 H H 0.000 -2.769 0.844 8.239
AS0 C23 C CR6 0.000 -3.379 4.979 3.938
AS0 C31 C CR16 0.000 -3.715 5.438 2.667
AS0 H31 H H 0.000 -3.991 4.734 1.891
AS0 C30 C CR16 0.000 -3.696 6.805 2.397
AS0 H30 H H 0.000 -3.958 7.166 1.410
AS0 C26 C CR6 0.000 -3.339 7.710 3.397
AS0 C25 C CR16 0.000 -3.002 7.245 4.669
AS0 H25 H H 0.000 -2.725 7.946 5.446
AS0 C24 C CR16 0.000 -3.021 5.877 4.940
AS0 H24 H H 0.000 -2.759 5.514 5.926
AS0 C27 C C1 0.000 -3.319 9.137 3.115
AS0 H27 H H 0.000 -3.041 9.814 3.906
AS0 N28 N N 0.000 -3.622 9.631 1.950
AS0 O29 O OH1 0.000 -3.508 11.023 1.995
AS0 HO29 H H 0.000 -3.728 11.394 1.129
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
AS0 O14 n/a C13 START
AS0 C13 O14 C15 .
AS0 C12 C13 H12 .
AS0 H12 C12 . .
AS0 C15 C13 C16 .
AS0 H151 C15 . .
AS0 H152 C15 . .
AS0 C16 C15 C17 .
AS0 H161 C16 . .
AS0 H162 C16 . .
AS0 C17 C16 C18 .
AS0 C11 C17 C10 .
AS0 C10 C11 C9 .
AS0 H101 C10 . .
AS0 H102 C10 . .
AS0 C9 C10 H91 .
AS0 H92 C9 . .
AS0 H91 C9 . .
AS0 C18 C17 C19 .
AS0 C8 C18 H8 .
AS0 H8 C8 . .
AS0 C19 C18 C23 .
AS0 H19 C19 . .
AS0 C20 C19 C21 .
AS0 H201 C20 . .
AS0 H202 C20 . .
AS0 C21 C20 C4 .
AS0 C22 C21 H221 .
AS0 H223 C22 . .
AS0 H222 C22 . .
AS0 H221 C22 . .
AS0 C7 C21 C6 .
AS0 H7 C7 . .
AS0 C6 C7 C5 .
AS0 H61 C6 . .
AS0 H62 C6 . .
AS0 C5 C6 H51 .
AS0 H52 C5 . .
AS0 H51 C5 . .
AS0 C4 C21 C3 .
AS0 O32 C4 C33 .
AS0 C33 O32 H331 .
AS0 H333 C33 . .
AS0 H332 C33 . .
AS0 H331 C33 . .
AS0 C3 C4 O2 .
AS0 H31A C3 . .
AS0 H32 C3 . .
AS0 O2 C3 C1 .
AS0 C1 O2 H11 .
AS0 H13 C1 . .
AS0 H12A C1 . .
AS0 H11 C1 . .
AS0 C23 C19 C31 .
AS0 C31 C23 C30 .
AS0 H31 C31 . .
AS0 C30 C31 C26 .
AS0 H30 C30 . .
AS0 C26 C30 C27 .
AS0 C25 C26 C24 .
AS0 H25 C25 . .
AS0 C24 C25 H24 .
AS0 H24 C24 . .
AS0 C27 C26 N28 .
AS0 H27 C27 . .
AS0 N28 C27 O29 .
AS0 O29 N28 HO29 .
AS0 HO29 O29 . END
AS0 C4 C5 . ADD
AS0 C7 C8 . ADD
AS0 C8 C9 . ADD
AS0 C11 C12 . ADD
AS0 C23 C24 . 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
AS0 C1 O2 single 1.426 0.020
AS0 H11 C1 single 1.059 0.020
AS0 H12A C1 single 1.059 0.020
AS0 H13 C1 single 1.059 0.020
AS0 O2 C3 single 1.426 0.020
AS0 C3 C4 single 1.524 0.020
AS0 H31A C3 single 1.092 0.020
AS0 H32 C3 single 1.092 0.020
AS0 C4 C5 single 1.524 0.020
AS0 O32 C4 single 1.426 0.020
AS0 C4 C21 single 1.524 0.020
AS0 C5 C6 single 1.524 0.020
AS0 H51 C5 single 1.092 0.020
AS0 H52 C5 single 1.092 0.020
AS0 C6 C7 single 1.524 0.020
AS0 H61 C6 single 1.092 0.020
AS0 H62 C6 single 1.092 0.020
AS0 C7 C21 single 1.524 0.020
AS0 C7 C8 single 1.524 0.020
AS0 H7 C7 single 1.099 0.020
AS0 C8 C9 single 1.524 0.020
AS0 C8 C18 single 1.500 0.020
AS0 H8 C8 single 1.099 0.020
AS0 C9 C10 single 1.524 0.020
AS0 H91 C9 single 1.092 0.020
AS0 H92 C9 single 1.092 0.020
AS0 C10 C11 single 1.510 0.020
AS0 H101 C10 single 1.092 0.020
AS0 H102 C10 single 1.092 0.020
AS0 C11 C12 double 1.340 0.020
AS0 C11 C17 single 1.460 0.020
AS0 C12 C13 single 1.475 0.020
AS0 H12 C12 single 1.077 0.020
AS0 C13 O14 double 1.220 0.020
AS0 C15 C13 single 1.510 0.020
AS0 C16 C15 single 1.524 0.020
AS0 H151 C15 single 1.092 0.020
AS0 H152 C15 single 1.092 0.020
AS0 C17 C16 single 1.510 0.020
AS0 H161 C16 single 1.092 0.020
AS0 H162 C16 single 1.092 0.020
AS0 C18 C17 double 1.330 0.020
AS0 C19 C18 single 1.500 0.020
AS0 C20 C19 single 1.524 0.020
AS0 C23 C19 single 1.480 0.020
AS0 H19 C19 single 1.099 0.020
AS0 C21 C20 single 1.524 0.020
AS0 H201 C20 single 1.092 0.020
AS0 H202 C20 single 1.092 0.020
AS0 C22 C21 single 1.524 0.020
AS0 H221 C22 single 1.059 0.020
AS0 H222 C22 single 1.059 0.020
AS0 H223 C22 single 1.059 0.020
AS0 C23 C24 double 1.390 0.020
AS0 C31 C23 single 1.390 0.020
AS0 C24 C25 single 1.390 0.020
AS0 H24 C24 single 1.083 0.020
AS0 C25 C26 double 1.390 0.020
AS0 H25 C25 single 1.083 0.020
AS0 C26 C30 single 1.390 0.020
AS0 C27 C26 single 1.480 0.020
AS0 N28 C27 double 1.260 0.020
AS0 H27 C27 single 1.077 0.020
AS0 O29 N28 single 1.392 0.020
AS0 HO29 O29 single 0.967 0.020
AS0 C30 C31 double 1.390 0.020
AS0 H30 C30 single 1.083 0.020
AS0 H31 C31 single 1.083 0.020
AS0 C33 O32 single 1.426 0.020
AS0 H331 C33 single 1.059 0.020
AS0 H332 C33 single 1.059 0.020
AS0 H333 C33 single 1.059 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
AS0 O14 C13 C12 120.500 3.000
AS0 O14 C13 C15 120.500 3.000
AS0 C12 C13 C15 120.000 3.000
AS0 C13 C12 H12 120.000 3.000
AS0 C13 C12 C11 120.000 3.000
AS0 H12 C12 C11 120.000 3.000
AS0 C13 C15 H151 109.470 3.000
AS0 C13 C15 H152 109.470 3.000
AS0 C13 C15 C16 109.470 3.000
AS0 H151 C15 H152 107.900 3.000
AS0 H151 C15 C16 109.470 3.000
AS0 H152 C15 C16 109.470 3.000
AS0 C15 C16 H161 109.470 3.000
AS0 C15 C16 H162 109.470 3.000
AS0 C15 C16 C17 109.470 3.000
AS0 H161 C16 H162 107.900 3.000
AS0 H161 C16 C17 109.470 3.000
AS0 H162 C16 C17 109.470 3.000
AS0 C16 C17 C11 120.000 3.000
AS0 C16 C17 C18 120.000 3.000
AS0 C11 C17 C18 120.000 3.000
AS0 C17 C11 C10 120.000 3.000
AS0 C17 C11 C12 120.000 3.000
AS0 C10 C11 C12 120.000 3.000
AS0 C11 C10 H101 109.470 3.000
AS0 C11 C10 H102 109.470 3.000
AS0 C11 C10 C9 109.470 3.000
AS0 H101 C10 H102 107.900 3.000
AS0 H101 C10 C9 109.470 3.000
AS0 H102 C10 C9 109.470 3.000
AS0 C10 C9 H92 109.470 3.000
AS0 C10 C9 H91 109.470 3.000
AS0 C10 C9 C8 111.000 3.000
AS0 H92 C9 H91 107.900 3.000
AS0 H92 C9 C8 109.470 3.000
AS0 H91 C9 C8 109.470 3.000
AS0 C17 C18 C8 120.000 3.000
AS0 C17 C18 C19 120.000 3.000
AS0 C8 C18 C19 120.000 3.000
AS0 C18 C8 H8 108.810 3.000
AS0 C18 C8 C7 109.470 3.000
AS0 C18 C8 C9 109.470 3.000
AS0 C7 C8 C9 111.000 3.000
AS0 H8 C8 C7 108.340 3.000
AS0 H8 C8 C9 108.340 3.000
AS0 C18 C19 H19 108.810 3.000
AS0 C18 C19 C20 109.470 3.000
AS0 C18 C19 C23 109.500 3.000
AS0 H19 C19 C20 108.340 3.000
AS0 H19 C19 C23 109.470 3.000
AS0 C20 C19 C23 109.470 3.000
AS0 C19 C20 H201 109.470 3.000
AS0 C19 C20 H202 109.470 3.000
AS0 C19 C20 C21 111.000 3.000
AS0 H201 C20 H202 107.900 3.000
AS0 H201 C20 C21 109.470 3.000
AS0 H202 C20 C21 109.470 3.000
AS0 C20 C21 C7 111.000 3.000
AS0 C20 C21 C22 111.000 3.000
AS0 C20 C21 C4 111.000 3.000
AS0 C7 C21 C22 111.000 3.000
AS0 C7 C21 C4 111.000 3.000
AS0 C22 C21 C4 111.000 3.000
AS0 C21 C7 H7 108.340 3.000
AS0 C21 C7 C6 111.000 3.000
AS0 C21 C7 C8 111.000 3.000
AS0 H7 C7 C6 108.340 3.000
AS0 H7 C7 C8 108.340 3.000
AS0 C6 C7 C8 111.000 3.000
AS0 C7 C6 H61 109.470 3.000
AS0 C7 C6 H62 109.470 3.000
AS0 C7 C6 C5 111.000 3.000
AS0 H61 C6 H62 107.900 3.000
AS0 H61 C6 C5 109.470 3.000
AS0 H62 C6 C5 109.470 3.000
AS0 C6 C5 H52 109.470 3.000
AS0 C6 C5 H51 109.470 3.000
AS0 C6 C5 C4 111.000 3.000
AS0 H52 C5 H51 107.900 3.000
AS0 H52 C5 C4 109.470 3.000
AS0 H51 C5 C4 109.470 3.000
AS0 C21 C22 H223 109.470 3.000
AS0 C21 C22 H222 109.470 3.000
AS0 C21 C22 H221 109.470 3.000
AS0 H223 C22 H222 109.470 3.000
AS0 H223 C22 H221 109.470 3.000
AS0 H222 C22 H221 109.470 3.000
AS0 C21 C4 O32 109.470 3.000
AS0 C21 C4 C3 111.000 3.000
AS0 C21 C4 C5 111.000 3.000
AS0 O32 C4 C3 109.470 3.000
AS0 O32 C4 C5 109.470 3.000
AS0 C3 C4 C5 111.000 3.000
AS0 C4 O32 C33 120.000 3.000
AS0 O32 C33 H333 109.470 3.000
AS0 O32 C33 H332 109.470 3.000
AS0 O32 C33 H331 109.470 3.000
AS0 H333 C33 H332 109.470 3.000
AS0 H333 C33 H331 109.470 3.000
AS0 H332 C33 H331 109.470 3.000
AS0 C4 C3 H31A 109.470 3.000
AS0 C4 C3 H32 109.470 3.000
AS0 C4 C3 O2 109.500 3.000
AS0 H31A C3 H32 107.900 3.000
AS0 H31A C3 O2 109.470 3.000
AS0 H32 C3 O2 109.470 3.000
AS0 C3 O2 C1 111.800 3.000
AS0 O2 C1 H13 109.470 3.000
AS0 O2 C1 H12A 109.470 3.000
AS0 O2 C1 H11 109.470 3.000
AS0 H13 C1 H12A 109.470 3.000
AS0 H13 C1 H11 109.470 3.000
AS0 H12A C1 H11 109.470 3.000
AS0 C19 C23 C31 120.000 3.000
AS0 C19 C23 C24 120.000 3.000
AS0 C31 C23 C24 120.000 3.000
AS0 C23 C31 H31 120.000 3.000
AS0 C23 C31 C30 120.000 3.000
AS0 H31 C31 C30 120.000 3.000
AS0 C31 C30 H30 120.000 3.000
AS0 C31 C30 C26 120.000 3.000
AS0 H30 C30 C26 120.000 3.000
AS0 C30 C26 C25 120.000 3.000
AS0 C30 C26 C27 120.000 3.000
AS0 C25 C26 C27 120.000 3.000
AS0 C26 C25 H25 120.000 3.000
AS0 C26 C25 C24 120.000 3.000
AS0 H25 C25 C24 120.000 3.000
AS0 C25 C24 H24 120.000 3.000
AS0 C25 C24 C23 120.000 3.000
AS0 H24 C24 C23 120.000 3.000
AS0 C26 C27 H27 120.000 3.000
AS0 C26 C27 N28 120.000 3.000
AS0 H27 C27 N28 120.000 3.000
AS0 C27 N28 O29 120.000 3.000
AS0 N28 O29 HO29 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
AS0 var_1 O14 C13 C12 C11 180.000 20.000 1
AS0 var_2 O14 C13 C15 C16 150.000 20.000 3
AS0 var_3 C13 C15 C16 C17 60.000 20.000 3
AS0 var_4 C15 C16 C17 C18 120.000 20.000 3
AS0 var_5 C16 C17 C11 C10 -150.000 20.000 1
AS0 var_6 C17 C11 C12 C13 0.000 20.000 1
AS0 var_7 C17 C11 C10 C9 -60.000 20.000 3
AS0 var_8 C11 C10 C9 C8 60.000 20.000 3
AS0 var_9 C16 C17 C18 C19 0.000 20.000 1
AS0 var_10 C17 C18 C8 C7 150.000 20.000 3
AS0 var_11 C18 C8 C9 C10 -30.000 20.000 3
AS0 var_12 C17 C18 C19 C23 90.000 20.000 3
AS0 var_13 C18 C19 C20 C21 -30.000 20.000 3
AS0 var_14 C19 C20 C21 C4 180.000 20.000 1
AS0 var_15 C20 C21 C7 C6 180.000 20.000 1
AS0 var_16 C21 C7 C8 C18 60.000 20.000 3
AS0 var_17 C21 C7 C6 C5 -30.000 20.000 3
AS0 var_18 C7 C6 C5 C4 0.000 20.000 3
AS0 var_19 C20 C21 C22 H221 -57.444 20.000 1
AS0 var_20 C20 C21 C4 C3 -30.000 20.000 1
AS0 var_21 C21 C4 C5 C6 30.000 20.000 1
AS0 var_22 C21 C4 O32 C33 173.487 20.000 1
AS0 var_23 C4 O32 C33 H331 110.190 20.000 1
AS0 var_24 C21 C4 C3 O2 62.677 20.000 1
AS0 var_25 C4 C3 O2 C1 -179.978 20.000 1
AS0 var_26 C3 O2 C1 H11 109.590 20.000 1
AS0 var_27 C18 C19 C23 C31 3.200 20.000 1
AS0 CONST_1 C19 C23 C24 C25 180.000 0.000 0
AS0 CONST_2 C19 C23 C31 C30 180.000 0.000 0
AS0 CONST_3 C23 C31 C30 C26 0.000 0.000 0
AS0 CONST_4 C31 C30 C26 C27 180.000 0.000 0
AS0 CONST_5 C30 C26 C25 C24 0.000 0.000 0
AS0 CONST_6 C26 C25 C24 C23 0.000 0.000 0
AS0 var_28 C30 C26 C27 N28 -0.091 20.000 1
AS0 CONST_7 C26 C27 N28 O29 -179.971 0.000 0
AS0 var_29 C27 N28 O29 HO29 179.660 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
AS0 chir_01 C4 C3 C5 C21 positiv
AS0 chir_02 C7 C6 C8 C21 negativ
AS0 chir_03 C8 C7 C9 C18 positiv
AS0 chir_04 C19 C18 C20 C23 positiv
AS0 chir_05 C21 C4 C7 C20 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
AS0 plan-1 C11 0.020
AS0 plan-1 C10 0.020
AS0 plan-1 C12 0.020
AS0 plan-1 C17 0.020
AS0 plan-1 H12 0.020
AS0 plan-2 C12 0.020
AS0 plan-2 C11 0.020
AS0 plan-2 C13 0.020
AS0 plan-2 H12 0.020
AS0 plan-3 C13 0.020
AS0 plan-3 C12 0.020
AS0 plan-3 O14 0.020
AS0 plan-3 C15 0.020
AS0 plan-3 H12 0.020
AS0 plan-4 C17 0.020
AS0 plan-4 C11 0.020
AS0 plan-4 C16 0.020
AS0 plan-4 C18 0.020
AS0 plan-5 C18 0.020
AS0 plan-5 C8 0.020
AS0 plan-5 C17 0.020
AS0 plan-5 C19 0.020
AS0 plan-6 C23 0.020
AS0 plan-6 C19 0.020
AS0 plan-6 C24 0.020
AS0 plan-6 C31 0.020
AS0 plan-6 C25 0.020
AS0 plan-6 C26 0.020
AS0 plan-6 C30 0.020
AS0 plan-6 H24 0.020
AS0 plan-6 H25 0.020
AS0 plan-6 C27 0.020
AS0 plan-6 H30 0.020
AS0 plan-6 H31 0.020
AS0 plan-6 H27 0.020
AS0 plan-7 C27 0.020
AS0 plan-7 C26 0.020
AS0 plan-7 N28 0.020
AS0 plan-7 H27 0.020
AS0 plan-7 O29 0.020
# ------------------------------------------------------
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