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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
L00 L00 '(2R)-2-(5-{3-chloro-6-((2-methoxyeth' non-polymer 73 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_L00
#
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
L00 CL CL CL 0.000 0.000 0.000 0.000
L00 C12 C CR6 0.000 -0.668 -1.593 0.100
L00 C13 C CR6 0.000 -1.971 -1.839 -0.306
L00 N2 N NT 0.000 -2.803 -0.793 -0.817
L00 C16 C CH3 0.000 -3.321 -0.947 -2.205
L00 H163 H H 0.000 -2.910 -0.192 -2.826
L00 H162 H H 0.000 -3.048 -1.899 -2.585
L00 H161 H H 0.000 -4.378 -0.861 -2.204
L00 S1 S ST 0.000 -3.786 0.060 0.315
L00 O2 O OS 0.000 -4.128 1.362 -0.230
L00 O3 O OS 0.000 -3.217 -0.045 1.645
L00 C15 C CH3 0.000 -5.275 -0.914 0.294
L00 H153 H H 0.000 -5.060 -1.939 0.505
L00 H152 H H 0.000 -5.968 -0.562 1.025
L00 H151 H H 0.000 -5.747 -0.864 -0.663
L00 N1 N NRD6 0.000 -2.562 -3.054 -0.260
L00 C9 C CR6 0.000 -1.808 -4.069 0.218
L00 N5 N N 0.000 -2.379 -5.364 0.289
L00 C2 C CH2 0.000 -1.597 -6.478 0.781
L00 H21 H H 0.000 -0.571 -6.388 0.420
L00 H22 H H 0.000 -2.030 -7.412 0.417
L00 C3 C CH2 0.000 -1.604 -6.473 2.299
L00 H31 H H 0.000 -2.633 -6.535 2.659
L00 H32 H H 0.000 -1.147 -5.549 2.661
L00 O1 O O2 0.000 -0.864 -7.588 2.777
L00 C4 C CH3 0.000 -0.846 -7.631 4.198
L00 H43 H H 0.000 -1.166 -6.698 4.583
L00 H42 H H 0.000 -1.497 -8.395 4.536
L00 H41 H H 0.000 0.138 -7.833 4.532
L00 C1 C CH2 0.000 -3.741 -5.584 -0.143
L00 H11 H H 0.000 -4.319 -4.679 0.054
L00 H12 H H 0.000 -4.158 -6.414 0.431
L00 C6 C CH1 0.000 -3.798 -5.906 -1.598
L00 H6 H H 0.000 -2.955 -6.491 -1.993
L00 C7 C CH2 0.000 -5.129 -6.174 -2.228
L00 H71 H H 0.000 -6.096 -5.936 -1.779
L00 H72 H H 0.000 -5.286 -6.740 -3.149
L00 C5 C CH1 0.000 -4.393 -4.904 -2.538
L00 H5 H H 0.000 -4.795 -3.993 -2.073
L00 C8 C CH3 0.000 -3.786 -4.729 -3.880
L00 H83 H H 0.000 -3.010 -4.016 -3.816
L00 H82 H H 0.000 -3.398 -5.656 -4.205
L00 H81 H H 0.000 -4.528 -4.393 -4.552
L00 C11 C CR6 0.000 0.086 -2.662 0.588
L00 C10 C CR16 0.000 -0.498 -3.929 0.648
L00 H10 H H 0.000 0.058 -4.780 1.021
L00 C29 C CR5 0.000 1.442 -2.509 1.032
L00 N4 N NRD5 0.000 2.050 -1.478 1.570
L00 O4 O O2 0.000 2.245 -3.598 0.881
L00 C30 C CR5 0.000 3.365 -3.084 1.383
L00 N3 N NRD5 0.000 3.352 -1.885 1.800
L00 C20 C CT 0.000 4.558 -4.055 1.385
L00 N6 N NH2 0.000 4.934 -4.461 0.032
L00 HN62 H H 0.000 4.550 -5.305 -0.367
L00 HN61 H H 0.000 5.578 -3.896 -0.503
L00 C21 C CH3 0.000 5.812 -3.378 1.982
L00 H213 H H 0.000 5.585 -2.988 2.942
L00 H212 H H 0.000 6.594 -4.089 2.071
L00 H211 H H 0.000 6.128 -2.588 1.349
L00 C22 C CH2 0.000 4.236 -5.322 2.233
L00 H221 H H 0.000 5.111 -5.970 2.157
L00 H222 H H 0.000 3.384 -5.805 1.749
L00 C26 C CR6 0.000 3.914 -5.072 3.692
L00 C25 C CR16 0.000 4.943 -5.074 4.618
L00 H25 H H 0.000 5.964 -5.251 4.303
L00 C24 C CR16 0.000 4.647 -4.843 5.962
L00 H24 H H 0.000 5.441 -4.841 6.698
L00 C27 C CR16 0.000 2.601 -4.849 4.065
L00 H27 H H 0.000 1.812 -4.853 3.324
L00 C28 C CR16 0.000 2.306 -4.619 5.408
L00 H28 H H 0.000 1.282 -4.442 5.715
L00 C23 C CR16 0.000 3.329 -4.616 6.357
L00 H23 H H 0.000 3.100 -4.437 7.400
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
L00 CL n/a C12 START
L00 C12 CL C11 .
L00 C13 C12 N1 .
L00 N2 C13 S1 .
L00 C16 N2 H161 .
L00 H163 C16 . .
L00 H162 C16 . .
L00 H161 C16 . .
L00 S1 N2 C15 .
L00 O2 S1 . .
L00 O3 S1 . .
L00 C15 S1 H151 .
L00 H153 C15 . .
L00 H152 C15 . .
L00 H151 C15 . .
L00 N1 C13 C9 .
L00 C9 N1 N5 .
L00 N5 C9 C1 .
L00 C2 N5 C3 .
L00 H21 C2 . .
L00 H22 C2 . .
L00 C3 C2 O1 .
L00 H31 C3 . .
L00 H32 C3 . .
L00 O1 C3 C4 .
L00 C4 O1 H41 .
L00 H43 C4 . .
L00 H42 C4 . .
L00 H41 C4 . .
L00 C1 N5 C6 .
L00 H11 C1 . .
L00 H12 C1 . .
L00 C6 C1 C7 .
L00 H6 C6 . .
L00 C7 C6 C5 .
L00 H71 C7 . .
L00 H72 C7 . .
L00 C5 C7 C8 .
L00 H5 C5 . .
L00 C8 C5 H81 .
L00 H83 C8 . .
L00 H82 C8 . .
L00 H81 C8 . .
L00 C11 C12 C29 .
L00 C10 C11 H10 .
L00 H10 C10 . .
L00 C29 C11 O4 .
L00 N4 C29 . .
L00 O4 C29 C30 .
L00 C30 O4 C20 .
L00 N3 C30 . .
L00 C20 C30 C22 .
L00 N6 C20 HN61 .
L00 HN62 N6 . .
L00 HN61 N6 . .
L00 C21 C20 H211 .
L00 H213 C21 . .
L00 H212 C21 . .
L00 H211 C21 . .
L00 C22 C20 C26 .
L00 H221 C22 . .
L00 H222 C22 . .
L00 C26 C22 C27 .
L00 C25 C26 C24 .
L00 H25 C25 . .
L00 C24 C25 H24 .
L00 H24 C24 . .
L00 C27 C26 C28 .
L00 H27 C27 . .
L00 C28 C27 C23 .
L00 H28 C28 . .
L00 C23 C28 H23 .
L00 H23 C23 . END
L00 C9 C10 . ADD
L00 C23 C24 . ADD
L00 N3 N4 . ADD
L00 C5 C6 . 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
L00 N5 C9 single 1.400 0.020
L00 C2 N5 single 1.455 0.020
L00 C1 N5 single 1.455 0.020
L00 C9 N1 double 1.350 0.020
L00 C9 C10 single 1.390 0.020
L00 C10 C11 double 1.390 0.020
L00 H10 C10 single 1.083 0.020
L00 C11 C12 single 1.487 0.020
L00 C29 C11 single 1.490 0.020
L00 C12 CL single 1.795 0.020
L00 C13 C12 double 1.487 0.020
L00 N2 C13 single 1.405 0.020
L00 N1 C13 single 1.350 0.020
L00 C16 N2 single 1.469 0.020
L00 S1 N2 single 1.610 0.020
L00 C15 S1 single 1.662 0.020
L00 O3 S1 double 1.436 0.020
L00 O2 S1 double 1.436 0.020
L00 H151 C15 single 1.059 0.020
L00 H152 C15 single 1.059 0.020
L00 H153 C15 single 1.059 0.020
L00 H161 C16 single 1.059 0.020
L00 H162 C16 single 1.059 0.020
L00 H163 C16 single 1.059 0.020
L00 C20 C30 single 1.500 0.020
L00 C22 C20 single 1.524 0.020
L00 C21 C20 single 1.524 0.020
L00 N6 C20 single 1.462 0.020
L00 HN61 N6 single 1.010 0.020
L00 HN62 N6 single 1.010 0.020
L00 H211 C21 single 1.059 0.020
L00 H212 C21 single 1.059 0.020
L00 H213 C21 single 1.059 0.020
L00 C26 C22 single 1.511 0.020
L00 H221 C22 single 1.092 0.020
L00 H222 C22 single 1.092 0.020
L00 C23 C24 single 1.390 0.020
L00 C23 C28 double 1.390 0.020
L00 H23 C23 single 1.083 0.020
L00 C24 C25 double 1.390 0.020
L00 H24 C24 single 1.083 0.020
L00 C25 C26 single 1.390 0.020
L00 H25 C25 single 1.083 0.020
L00 C27 C26 double 1.390 0.020
L00 C28 C27 single 1.390 0.020
L00 H27 C27 single 1.083 0.020
L00 H28 C28 single 1.083 0.020
L00 N3 N4 single 1.404 0.020
L00 N3 C30 double 1.350 0.020
L00 N4 C29 double 1.350 0.020
L00 O4 C29 single 1.370 0.020
L00 C30 O4 single 1.370 0.020
L00 C6 C1 single 1.524 0.020
L00 H11 C1 single 1.092 0.020
L00 H12 C1 single 1.092 0.020
L00 C3 C2 single 1.524 0.020
L00 H21 C2 single 1.092 0.020
L00 H22 C2 single 1.092 0.020
L00 O1 C3 single 1.426 0.020
L00 H31 C3 single 1.092 0.020
L00 H32 C3 single 1.092 0.020
L00 C4 O1 single 1.426 0.020
L00 H41 C4 single 1.059 0.020
L00 H42 C4 single 1.059 0.020
L00 H43 C4 single 1.059 0.020
L00 C5 C6 single 1.524 0.020
L00 C5 C7 single 1.524 0.020
L00 C8 C5 single 1.524 0.020
L00 H5 C5 single 1.099 0.020
L00 C7 C6 single 1.524 0.020
L00 H6 C6 single 1.099 0.020
L00 H71 C7 single 1.092 0.020
L00 H72 C7 single 1.092 0.020
L00 H81 C8 single 1.059 0.020
L00 H82 C8 single 1.059 0.020
L00 H83 C8 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
L00 CL C12 C13 120.000 3.000
L00 CL C12 C11 120.000 3.000
L00 C13 C12 C11 120.000 3.000
L00 C12 C13 N2 120.000 3.000
L00 C12 C13 N1 120.000 3.000
L00 N2 C13 N1 120.000 3.000
L00 C13 N2 C16 109.500 3.000
L00 C13 N2 S1 109.500 3.000
L00 C16 N2 S1 109.500 3.000
L00 N2 C16 H163 109.470 3.000
L00 N2 C16 H162 109.470 3.000
L00 N2 C16 H161 109.470 3.000
L00 H163 C16 H162 109.470 3.000
L00 H163 C16 H161 109.470 3.000
L00 H162 C16 H161 109.470 3.000
L00 N2 S1 O2 109.500 3.000
L00 N2 S1 O3 109.500 3.000
L00 N2 S1 C15 109.500 3.000
L00 O2 S1 O3 109.500 3.000
L00 O2 S1 C15 109.500 3.000
L00 O3 S1 C15 109.500 3.000
L00 S1 C15 H153 109.500 3.000
L00 S1 C15 H152 109.500 3.000
L00 S1 C15 H151 109.500 3.000
L00 H153 C15 H152 109.470 3.000
L00 H153 C15 H151 109.470 3.000
L00 H152 C15 H151 109.470 3.000
L00 C13 N1 C9 120.000 3.000
L00 N1 C9 N5 120.000 3.000
L00 N1 C9 C10 120.000 3.000
L00 N5 C9 C10 120.000 3.000
L00 C9 N5 C2 120.000 3.000
L00 C9 N5 C1 120.000 3.000
L00 C2 N5 C1 120.000 3.000
L00 N5 C2 H21 109.470 3.000
L00 N5 C2 H22 109.470 3.000
L00 N5 C2 C3 105.000 3.000
L00 H21 C2 H22 107.900 3.000
L00 H21 C2 C3 109.470 3.000
L00 H22 C2 C3 109.470 3.000
L00 C2 C3 H31 109.470 3.000
L00 C2 C3 H32 109.470 3.000
L00 C2 C3 O1 109.470 3.000
L00 H31 C3 H32 107.900 3.000
L00 H31 C3 O1 109.470 3.000
L00 H32 C3 O1 109.470 3.000
L00 C3 O1 C4 111.800 3.000
L00 O1 C4 H43 109.470 3.000
L00 O1 C4 H42 109.470 3.000
L00 O1 C4 H41 109.470 3.000
L00 H43 C4 H42 109.470 3.000
L00 H43 C4 H41 109.470 3.000
L00 H42 C4 H41 109.470 3.000
L00 N5 C1 H11 109.470 3.000
L00 N5 C1 H12 109.470 3.000
L00 N5 C1 C6 105.000 3.000
L00 H11 C1 H12 107.900 3.000
L00 H11 C1 C6 109.470 3.000
L00 H12 C1 C6 109.470 3.000
L00 C1 C6 H6 108.340 3.000
L00 C1 C6 C7 109.470 3.000
L00 C1 C6 C5 111.000 3.000
L00 H6 C6 C7 108.340 3.000
L00 H6 C6 C5 108.340 3.000
L00 C7 C6 C5 60.000 3.000
L00 C6 C7 H71 109.470 3.000
L00 C6 C7 H72 109.470 3.000
L00 C6 C7 C5 60.000 3.000
L00 H71 C7 H72 107.900 3.000
L00 H71 C7 C5 109.470 3.000
L00 H72 C7 C5 109.470 3.000
L00 C7 C5 H5 108.340 3.000
L00 C7 C5 C8 111.000 3.000
L00 C7 C5 C6 60.000 3.000
L00 H5 C5 C8 108.340 3.000
L00 H5 C5 C6 108.340 3.000
L00 C8 C5 C6 111.000 3.000
L00 C5 C8 H83 109.470 3.000
L00 C5 C8 H82 109.470 3.000
L00 C5 C8 H81 109.470 3.000
L00 H83 C8 H82 109.470 3.000
L00 H83 C8 H81 109.470 3.000
L00 H82 C8 H81 109.470 3.000
L00 C12 C11 C10 120.000 3.000
L00 C12 C11 C29 120.000 3.000
L00 C10 C11 C29 120.000 3.000
L00 C11 C10 H10 120.000 3.000
L00 C11 C10 C9 120.000 3.000
L00 H10 C10 C9 120.000 3.000
L00 C11 C29 N4 126.000 3.000
L00 C11 C29 O4 126.000 3.000
L00 N4 C29 O4 108.000 3.000
L00 C29 N4 N3 108.000 3.000
L00 C29 O4 C30 108.000 3.000
L00 O4 C30 N3 108.000 3.000
L00 O4 C30 C20 108.000 3.000
L00 N3 C30 C20 108.000 3.000
L00 C30 N3 N4 108.000 3.000
L00 C30 C20 N6 109.500 3.000
L00 C30 C20 C21 109.470 3.000
L00 C30 C20 C22 109.470 3.000
L00 N6 C20 C21 109.500 3.000
L00 N6 C20 C22 109.500 3.000
L00 C21 C20 C22 111.000 3.000
L00 C20 N6 HN62 120.000 3.000
L00 C20 N6 HN61 120.000 3.000
L00 HN62 N6 HN61 120.000 3.000
L00 C20 C21 H213 109.470 3.000
L00 C20 C21 H212 109.470 3.000
L00 C20 C21 H211 109.470 3.000
L00 H213 C21 H212 109.470 3.000
L00 H213 C21 H211 109.470 3.000
L00 H212 C21 H211 109.470 3.000
L00 C20 C22 H221 109.470 3.000
L00 C20 C22 H222 109.470 3.000
L00 C20 C22 C26 109.470 3.000
L00 H221 C22 H222 107.900 3.000
L00 H221 C22 C26 109.470 3.000
L00 H222 C22 C26 109.470 3.000
L00 C22 C26 C25 120.000 3.000
L00 C22 C26 C27 120.000 3.000
L00 C25 C26 C27 120.000 3.000
L00 C26 C25 H25 120.000 3.000
L00 C26 C25 C24 120.000 3.000
L00 H25 C25 C24 120.000 3.000
L00 C25 C24 H24 120.000 3.000
L00 C25 C24 C23 120.000 3.000
L00 H24 C24 C23 120.000 3.000
L00 C26 C27 H27 120.000 3.000
L00 C26 C27 C28 120.000 3.000
L00 H27 C27 C28 120.000 3.000
L00 C27 C28 H28 120.000 3.000
L00 C27 C28 C23 120.000 3.000
L00 H28 C28 C23 120.000 3.000
L00 C28 C23 H23 120.000 3.000
L00 C28 C23 C24 120.000 3.000
L00 H23 C23 C24 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
L00 CONST_1 CL C12 C13 N1 180.000 0.000 0
L00 var_1 C12 C13 N2 S1 -91.230 20.000 1
L00 var_2 C13 N2 C16 H161 125.320 20.000 1
L00 var_3 C13 N2 S1 C15 -89.990 20.000 1
L00 var_4 N2 S1 C15 H151 -65.296 20.000 1
L00 CONST_2 C12 C13 N1 C9 0.000 0.000 0
L00 CONST_3 C13 N1 C9 N5 180.000 0.000 0
L00 CONST_4 N1 C9 C10 C11 0.000 0.000 0
L00 var_5 N1 C9 N5 C1 0.002 20.000 1
L00 var_6 C9 N5 C2 C3 81.504 20.000 1
L00 var_7 N5 C2 C3 O1 178.481 20.000 3
L00 var_8 C2 C3 O1 C4 -179.721 20.000 1
L00 var_9 C3 O1 C4 H41 -134.698 20.000 1
L00 var_10 C9 N5 C1 C6 88.727 20.000 1
L00 var_11 N5 C1 C6 C7 179.640 20.000 3
L00 var_12 C1 C6 C7 C5 108.667 20.000 3
L00 var_13 C6 C7 C5 C8 108.503 20.000 3
L00 var_14 C7 C5 C6 C1 -108.643 20.000 3
L00 var_15 C7 C5 C8 H81 82.848 20.000 3
L00 CONST_5 CL C12 C11 C29 0.000 0.000 0
L00 CONST_6 C12 C11 C10 C9 0.000 0.000 0
L00 var_16 C12 C11 C29 O4 -150.001 20.000 1
L00 CONST_7 C11 C29 N4 N3 180.000 0.000 0
L00 CONST_8 C11 C29 O4 C30 180.000 0.000 0
L00 CONST_9 C29 O4 C30 C20 180.000 0.000 0
L00 CONST_10 O4 C30 N3 N4 0.000 0.000 0
L00 CONST_11 C30 N3 N4 C29 0.000 0.000 0
L00 var_17 O4 C30 C20 C22 -59.968 20.000 1
L00 var_18 C30 C20 N6 HN61 86.703 20.000 1
L00 var_19 C30 C20 C21 H211 -65.934 20.000 1
L00 var_20 C30 C20 C22 C26 -60.017 20.000 1
L00 var_21 C20 C22 C26 C27 90.012 20.000 2
L00 CONST_12 C22 C26 C25 C24 180.000 0.000 0
L00 CONST_13 C26 C25 C24 C23 0.000 0.000 0
L00 CONST_14 C22 C26 C27 C28 180.000 0.000 0
L00 CONST_15 C26 C27 C28 C23 0.000 0.000 0
L00 CONST_16 C27 C28 C23 C24 0.000 0.000 0
L00 CONST_17 C28 C23 C24 C25 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
L00 chir_01 N2 C13 S1 C16 positiv
L00 chir_02 S1 N2 C15 O2 positiv
L00 chir_03 C20 N6 C21 C22 positiv
L00 chir_04 C5 C6 C7 C8 positiv
L00 chir_05 C6 C1 C5 C7 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
L00 plan-1 N5 0.020
L00 plan-1 C9 0.020
L00 plan-1 C1 0.020
L00 plan-1 C2 0.020
L00 plan-2 C9 0.020
L00 plan-2 N5 0.020
L00 plan-2 C10 0.020
L00 plan-2 N1 0.020
L00 plan-2 C11 0.020
L00 plan-2 C12 0.020
L00 plan-2 C13 0.020
L00 plan-2 H10 0.020
L00 plan-2 C29 0.020
L00 plan-2 CL 0.020
L00 plan-2 N2 0.020
L00 plan-3 N6 0.020
L00 plan-3 C20 0.020
L00 plan-3 HN61 0.020
L00 plan-3 HN62 0.020
L00 plan-4 C23 0.020
L00 plan-4 C24 0.020
L00 plan-4 C28 0.020
L00 plan-4 H23 0.020
L00 plan-4 C25 0.020
L00 plan-4 C26 0.020
L00 plan-4 C27 0.020
L00 plan-4 H24 0.020
L00 plan-4 H25 0.020
L00 plan-4 C22 0.020
L00 plan-4 H27 0.020
L00 plan-4 H28 0.020
L00 plan-5 N3 0.020
L00 plan-5 N4 0.020
L00 plan-5 C30 0.020
L00 plan-5 C29 0.020
L00 plan-5 O4 0.020
L00 plan-5 C11 0.020
L00 plan-5 C20 0.020
# ------------------------------------------------------
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