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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
9CS 9CS '"(1R,2S,3S,4R,6S)-4,6-DIAMINO-3-[(3-' non-polymer 70 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_9CS
#
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
9CS O15 O OH1 0.000 0.000 0.000 0.000
9CS HO15 H H 0.000 0.880 -0.091 0.390
9CS C18 C CH2 0.000 0.036 -0.434 -1.361
9CS H181 H H 0.000 0.347 -1.480 -1.401
9CS H182 H H 0.000 0.749 0.177 -1.919
9CS C17 C CH1 0.000 -1.355 -0.290 -1.980
9CS H17 H H 0.000 -2.084 -0.853 -1.380
9CS C16 C CH1 0.000 -1.338 -0.838 -3.409
9CS H16 H H 0.000 -0.581 -0.303 -3.999
9CS O14 O OH1 0.000 -1.026 -2.232 -3.381
9CS HO14 H H 0.000 -0.155 -2.359 -2.981
9CS C15 C CH1 0.000 -2.719 -0.635 -4.041
9CS H15 H H 0.000 -3.468 -1.211 -3.482
9CS N4 N NH2 0.000 -2.690 -1.090 -5.438
9CS HN42 H H 0.000 -1.840 -1.474 -5.834
9CS HN41 H H 0.000 -3.521 -1.023 -6.015
9CS C14 C CH1 0.000 -3.075 0.853 -3.994
9CS H14 H H 0.000 -2.354 1.423 -4.597
9CS O13 O OH1 0.000 -4.392 1.046 -4.517
9CS HO13 H H 0.000 -4.617 1.986 -4.481
9CS O12 O O2 0.000 -1.725 1.091 -2.005
9CS C13 C CH1 0.000 -3.025 1.337 -2.543
9CS H13 H H 0.000 -3.239 2.414 -2.509
9CS O11 O O2 0.000 -4.001 0.633 -1.773
9CS C8 C CH1 0.000 -4.123 1.096 -0.426
9CS H8 H H 0.000 -3.155 1.489 -0.086
9CS C9 C CH1 0.000 -4.548 -0.065 0.476
9CS H9 H H 0.000 -5.516 -0.458 0.135
9CS O10 O OH1 0.000 -3.564 -1.101 0.415
9CS HO10 H H 0.000 -3.556 -1.485 -0.472
9CS C10 C CH1 0.000 -4.678 0.431 1.918
9CS H10 H H 0.000 -3.710 0.825 2.259
9CS C11 C CH1 0.000 -5.731 1.539 1.982
9CS H11 H H 0.000 -6.698 1.145 1.641
9CS N2 N NH2 0.000 -5.856 2.014 3.367
9CS HN22 H H 0.000 -5.366 1.541 4.117
9CS HN21 H H 0.000 -6.434 2.819 3.581
9CS C12 C CH2 0.000 -5.305 2.700 1.081
9CS H121 H H 0.000 -4.344 3.091 1.421
9CS H122 H H 0.000 -6.056 3.491 1.128
9CS C7 C CH1 0.000 -5.175 2.204 -0.361
9CS H7 H H 0.000 -6.143 1.810 -0.701
9CS N3 N NH2 0.000 -4.768 3.318 -1.227
9CS HN32 H H 0.000 -3.902 3.268 -1.751
9CS HN31 H H 0.000 -5.350 4.144 -1.307
9CS O9 O O2 0.000 -5.075 -0.653 2.760
9CS C1 C CH1 0.000 -3.983 -1.407 3.291
9CS H1 H H 0.000 -3.276 -1.645 2.485
9CS O5 O O2 0.000 -3.319 -0.639 4.297
9CS C5 C CH1 0.000 -4.159 -0.252 5.385
9CS H5 H H 0.000 -5.001 0.343 5.005
9CS C6 C CH2 0.000 -3.353 0.585 6.380
9CS H61 H H 0.000 -2.468 0.026 6.691
9CS H62 H H 0.000 -3.970 0.804 7.255
9CS N1 N NH2 0.000 -2.941 1.843 5.742
9CS HN12 H H 0.000 -3.201 2.039 4.783
9CS HN11 H H 0.000 -2.395 2.523 6.258
9CS C4 C CH1 0.000 -4.695 -1.503 6.086
9CS H4 H H 0.000 -3.856 -2.077 6.503
9CS O8 O OH1 0.000 -5.580 -1.119 7.139
9CS HO8 H H 0.000 -5.921 -1.911 7.577
9CS C3 C CH1 0.000 -5.450 -2.365 5.069
9CS H3 H H 0.000 -6.319 -1.810 4.689
9CS O7 O OH1 0.000 -5.889 -3.571 5.697
9CS HO7 H H 0.000 -6.481 -3.354 6.430
9CS C2 C CH1 0.000 -4.510 -2.705 3.907
9CS H2 H H 0.000 -3.667 -3.304 4.279
9CS N6 N NH2 0.000 -5.245 -3.468 2.890
9CS HN62 H H 0.000 -6.224 -3.693 3.028
9CS HN61 H H 0.000 -4.779 -3.775 2.045
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
9CS O15 n/a C18 START
9CS HO15 O15 . .
9CS C18 O15 C17 .
9CS H181 C18 . .
9CS H182 C18 . .
9CS C17 C18 O12 .
9CS H17 C17 . .
9CS C16 C17 C15 .
9CS H16 C16 . .
9CS O14 C16 HO14 .
9CS HO14 O14 . .
9CS C15 C16 C14 .
9CS H15 C15 . .
9CS N4 C15 HN41 .
9CS HN42 N4 . .
9CS HN41 N4 . .
9CS C14 C15 O13 .
9CS H14 C14 . .
9CS O13 C14 HO13 .
9CS HO13 O13 . .
9CS O12 C17 C13 .
9CS C13 O12 O11 .
9CS H13 C13 . .
9CS O11 C13 C8 .
9CS C8 O11 C9 .
9CS H8 C8 . .
9CS C9 C8 C10 .
9CS H9 C9 . .
9CS O10 C9 HO10 .
9CS HO10 O10 . .
9CS C10 C9 O9 .
9CS H10 C10 . .
9CS C11 C10 C12 .
9CS H11 C11 . .
9CS N2 C11 HN21 .
9CS HN22 N2 . .
9CS HN21 N2 . .
9CS C12 C11 C7 .
9CS H121 C12 . .
9CS H122 C12 . .
9CS C7 C12 N3 .
9CS H7 C7 . .
9CS N3 C7 HN31 .
9CS HN32 N3 . .
9CS HN31 N3 . .
9CS O9 C10 C1 .
9CS C1 O9 O5 .
9CS H1 C1 . .
9CS O5 C1 C5 .
9CS C5 O5 C4 .
9CS H5 C5 . .
9CS C6 C5 N1 .
9CS H61 C6 . .
9CS H62 C6 . .
9CS N1 C6 HN11 .
9CS HN12 N1 . .
9CS HN11 N1 . .
9CS C4 C5 C3 .
9CS H4 C4 . .
9CS O8 C4 HO8 .
9CS HO8 O8 . .
9CS C3 C4 C2 .
9CS H3 C3 . .
9CS O7 C3 HO7 .
9CS HO7 O7 . .
9CS C2 C3 N6 .
9CS H2 C2 . .
9CS N6 C2 HN61 .
9CS HN62 N6 . .
9CS HN61 N6 . END
9CS C1 C2 . ADD
9CS C7 C8 . ADD
9CS C13 C14 . 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
9CS O5 C1 single 1.426 0.020
9CS C1 O9 single 1.426 0.020
9CS C1 C2 single 1.524 0.020
9CS H1 C1 single 1.099 0.020
9CS C2 C3 single 1.524 0.020
9CS N6 C2 single 1.450 0.020
9CS H2 C2 single 1.099 0.020
9CS C3 C4 single 1.524 0.020
9CS O7 C3 single 1.432 0.020
9CS H3 C3 single 1.099 0.020
9CS C4 C5 single 1.524 0.020
9CS O8 C4 single 1.432 0.020
9CS H4 C4 single 1.099 0.020
9CS C6 C5 single 1.524 0.020
9CS C5 O5 single 1.426 0.020
9CS H5 C5 single 1.099 0.020
9CS N1 C6 single 1.450 0.020
9CS H61 C6 single 1.092 0.020
9CS H62 C6 single 1.092 0.020
9CS C7 C12 single 1.524 0.020
9CS N3 C7 single 1.450 0.020
9CS C7 C8 single 1.524 0.020
9CS H7 C7 single 1.099 0.020
9CS C9 C8 single 1.524 0.020
9CS C8 O11 single 1.426 0.020
9CS H8 C8 single 1.099 0.020
9CS C10 C9 single 1.524 0.020
9CS O10 C9 single 1.432 0.020
9CS H9 C9 single 1.099 0.020
9CS C11 C10 single 1.524 0.020
9CS O9 C10 single 1.426 0.020
9CS H10 C10 single 1.099 0.020
9CS N2 C11 single 1.450 0.020
9CS C12 C11 single 1.524 0.020
9CS H11 C11 single 1.099 0.020
9CS H121 C12 single 1.092 0.020
9CS H122 C12 single 1.092 0.020
9CS O11 C13 single 1.426 0.020
9CS C13 C14 single 1.524 0.020
9CS C13 O12 single 1.426 0.020
9CS H13 C13 single 1.099 0.020
9CS O13 C14 single 1.432 0.020
9CS C14 C15 single 1.524 0.020
9CS H14 C14 single 1.099 0.020
9CS N4 C15 single 1.450 0.020
9CS C15 C16 single 1.524 0.020
9CS H15 C15 single 1.099 0.020
9CS C16 C17 single 1.524 0.020
9CS O14 C16 single 1.432 0.020
9CS H16 C16 single 1.099 0.020
9CS O12 C17 single 1.426 0.020
9CS C17 C18 single 1.524 0.020
9CS H17 C17 single 1.099 0.020
9CS C18 O15 single 1.432 0.020
9CS H181 C18 single 1.092 0.020
9CS H182 C18 single 1.092 0.020
9CS HN11 N1 single 1.010 0.020
9CS HN12 N1 single 1.010 0.020
9CS HN21 N2 single 1.010 0.020
9CS HN22 N2 single 1.010 0.020
9CS HN31 N3 single 1.010 0.020
9CS HN32 N3 single 1.010 0.020
9CS HN41 N4 single 1.010 0.020
9CS HN42 N4 single 1.010 0.020
9CS HO7 O7 single 0.967 0.020
9CS HO8 O8 single 0.967 0.020
9CS HO10 O10 single 0.967 0.020
9CS HO13 O13 single 0.967 0.020
9CS HO14 O14 single 0.967 0.020
9CS HO15 O15 single 0.967 0.020
9CS HN61 N6 single 1.010 0.020
9CS HN62 N6 single 1.010 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
9CS HO15 O15 C18 109.470 3.000
9CS O15 C18 H181 109.470 3.000
9CS O15 C18 H182 109.470 3.000
9CS O15 C18 C17 109.470 3.000
9CS H181 C18 H182 107.900 3.000
9CS H181 C18 C17 109.470 3.000
9CS H182 C18 C17 109.470 3.000
9CS C18 C17 H17 108.340 3.000
9CS C18 C17 C16 111.000 3.000
9CS C18 C17 O12 109.470 3.000
9CS H17 C17 C16 108.340 3.000
9CS H17 C17 O12 109.470 3.000
9CS C16 C17 O12 109.470 3.000
9CS C17 C16 H16 108.340 3.000
9CS C17 C16 O14 109.470 3.000
9CS C17 C16 C15 111.000 3.000
9CS H16 C16 O14 109.470 3.000
9CS H16 C16 C15 108.340 3.000
9CS O14 C16 C15 109.470 3.000
9CS C16 O14 HO14 109.470 3.000
9CS C16 C15 H15 108.340 3.000
9CS C16 C15 N4 109.470 3.000
9CS C16 C15 C14 111.000 3.000
9CS H15 C15 N4 109.470 3.000
9CS H15 C15 C14 108.340 3.000
9CS N4 C15 C14 109.470 3.000
9CS C15 N4 HN42 120.000 3.000
9CS C15 N4 HN41 120.000 3.000
9CS HN42 N4 HN41 120.000 3.000
9CS C15 C14 H14 108.340 3.000
9CS C15 C14 O13 109.470 3.000
9CS C15 C14 C13 111.000 3.000
9CS H14 C14 O13 109.470 3.000
9CS H14 C14 C13 108.340 3.000
9CS O13 C14 C13 109.470 3.000
9CS C14 O13 HO13 109.470 3.000
9CS C17 O12 C13 111.800 3.000
9CS O12 C13 H13 109.470 3.000
9CS O12 C13 O11 109.470 3.000
9CS O12 C13 C14 109.470 3.000
9CS H13 C13 O11 109.470 3.000
9CS H13 C13 C14 108.340 3.000
9CS O11 C13 C14 109.470 3.000
9CS C13 O11 C8 111.800 3.000
9CS O11 C8 H8 109.470 3.000
9CS O11 C8 C9 109.470 3.000
9CS O11 C8 C7 109.470 3.000
9CS H8 C8 C9 108.340 3.000
9CS H8 C8 C7 108.340 3.000
9CS C9 C8 C7 111.000 3.000
9CS C8 C9 H9 108.340 3.000
9CS C8 C9 O10 109.470 3.000
9CS C8 C9 C10 111.000 3.000
9CS H9 C9 O10 109.470 3.000
9CS H9 C9 C10 108.340 3.000
9CS O10 C9 C10 109.470 3.000
9CS C9 O10 HO10 109.470 3.000
9CS C9 C10 H10 108.340 3.000
9CS C9 C10 C11 111.000 3.000
9CS C9 C10 O9 109.470 3.000
9CS H10 C10 C11 108.340 3.000
9CS H10 C10 O9 109.470 3.000
9CS C11 C10 O9 109.470 3.000
9CS C10 C11 H11 108.340 3.000
9CS C10 C11 N2 109.470 3.000
9CS C10 C11 C12 111.000 3.000
9CS H11 C11 N2 109.470 3.000
9CS H11 C11 C12 108.340 3.000
9CS N2 C11 C12 109.470 3.000
9CS C11 N2 HN22 120.000 3.000
9CS C11 N2 HN21 120.000 3.000
9CS HN22 N2 HN21 120.000 3.000
9CS C11 C12 H121 109.470 3.000
9CS C11 C12 H122 109.470 3.000
9CS C11 C12 C7 111.000 3.000
9CS H121 C12 H122 107.900 3.000
9CS H121 C12 C7 109.470 3.000
9CS H122 C12 C7 109.470 3.000
9CS C12 C7 H7 108.340 3.000
9CS C12 C7 N3 109.470 3.000
9CS C12 C7 C8 111.000 3.000
9CS H7 C7 N3 109.470 3.000
9CS H7 C7 C8 108.340 3.000
9CS N3 C7 C8 109.470 3.000
9CS C7 N3 HN32 120.000 3.000
9CS C7 N3 HN31 120.000 3.000
9CS HN32 N3 HN31 120.000 3.000
9CS C10 O9 C1 111.800 3.000
9CS O9 C1 H1 109.470 3.000
9CS O9 C1 O5 109.470 3.000
9CS O9 C1 C2 109.470 3.000
9CS H1 C1 O5 109.470 3.000
9CS H1 C1 C2 108.340 3.000
9CS O5 C1 C2 109.470 3.000
9CS C1 O5 C5 111.800 3.000
9CS O5 C5 H5 109.470 3.000
9CS O5 C5 C6 109.470 3.000
9CS O5 C5 C4 109.470 3.000
9CS H5 C5 C6 108.340 3.000
9CS H5 C5 C4 108.340 3.000
9CS C6 C5 C4 111.000 3.000
9CS C5 C6 H61 109.470 3.000
9CS C5 C6 H62 109.470 3.000
9CS C5 C6 N1 109.470 3.000
9CS H61 C6 H62 107.900 3.000
9CS H61 C6 N1 109.470 3.000
9CS H62 C6 N1 109.470 3.000
9CS C6 N1 HN12 120.000 3.000
9CS C6 N1 HN11 120.000 3.000
9CS HN12 N1 HN11 120.000 3.000
9CS C5 C4 H4 108.340 3.000
9CS C5 C4 O8 109.470 3.000
9CS C5 C4 C3 111.000 3.000
9CS H4 C4 O8 109.470 3.000
9CS H4 C4 C3 108.340 3.000
9CS O8 C4 C3 109.470 3.000
9CS C4 O8 HO8 109.470 3.000
9CS C4 C3 H3 108.340 3.000
9CS C4 C3 O7 109.470 3.000
9CS C4 C3 C2 111.000 3.000
9CS H3 C3 O7 109.470 3.000
9CS H3 C3 C2 108.340 3.000
9CS O7 C3 C2 109.470 3.000
9CS C3 O7 HO7 109.470 3.000
9CS C3 C2 H2 108.340 3.000
9CS C3 C2 N6 109.470 3.000
9CS C3 C2 C1 111.000 3.000
9CS H2 C2 N6 109.470 3.000
9CS H2 C2 C1 108.340 3.000
9CS N6 C2 C1 109.470 3.000
9CS C2 N6 HN62 120.000 3.000
9CS C2 N6 HN61 120.000 3.000
9CS HN62 N6 HN61 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
9CS var_1 HO15 O15 C18 C17 -179.979 20.000 1
9CS var_2 O15 C18 C17 O12 63.686 20.000 3
9CS var_3 C18 C17 C16 C15 180.000 20.000 3
9CS var_4 C17 C16 O14 HO14 -60.315 20.000 1
9CS var_5 C17 C16 C15 C14 60.000 20.000 3
9CS var_6 C16 C15 N4 HN41 -179.535 20.000 1
9CS var_7 C16 C15 C14 O13 180.000 20.000 3
9CS var_8 C15 C14 O13 HO13 179.642 20.000 1
9CS var_9 C18 C17 O12 C13 180.000 20.000 1
9CS var_10 C17 O12 C13 O11 60.000 20.000 1
9CS var_11 O12 C13 C14 C15 60.000 20.000 3
9CS var_12 O12 C13 O11 C8 65.485 20.000 1
9CS var_13 C13 O11 C8 C9 -149.956 20.000 1
9CS var_14 O11 C8 C9 C10 180.000 20.000 3
9CS var_15 C8 C9 O10 HO10 -66.585 20.000 1
9CS var_16 C8 C9 C10 O9 180.000 20.000 3
9CS var_17 C9 C10 C11 C12 -60.000 20.000 3
9CS var_18 C10 C11 N2 HN21 173.148 20.000 1
9CS var_19 C10 C11 C12 C7 60.000 20.000 3
9CS var_20 C11 C12 C7 N3 180.000 20.000 3
9CS var_21 C12 C7 C8 O11 180.000 20.000 3
9CS var_22 C12 C7 N3 HN31 -59.965 20.000 1
9CS var_23 C9 C10 O9 C1 88.603 20.000 1
9CS var_24 C10 O9 C1 O5 72.567 20.000 1
9CS var_25 O9 C1 C2 C3 -60.000 20.000 3
9CS var_26 O9 C1 O5 C5 60.000 20.000 1
9CS var_27 C1 O5 C5 C4 60.000 20.000 1
9CS var_28 O5 C5 C6 N1 65.034 20.000 3
9CS var_29 C5 C6 N1 HN11 -179.947 20.000 1
9CS var_30 O5 C5 C4 C3 -60.000 20.000 3
9CS var_31 C5 C4 O8 HO8 179.736 20.000 1
9CS var_32 C5 C4 C3 C2 60.000 20.000 3
9CS var_33 C4 C3 O7 HO7 60.441 20.000 1
9CS var_34 C4 C3 C2 N6 180.000 20.000 3
9CS var_35 C3 C2 N6 HN61 179.684 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
9CS chir_01 C1 C2 O5 O9 positiv
9CS chir_02 C2 C1 C3 N6 negativ
9CS chir_03 C3 C2 C4 O7 positiv
9CS chir_04 C4 C3 C5 O8 negativ
9CS chir_05 C5 C4 C6 O5 negativ
9CS chir_06 C7 C8 C12 N3 negativ
9CS chir_07 C8 C7 C9 O11 negativ
9CS chir_08 C9 C8 C10 O10 positiv
9CS chir_09 C10 C9 C11 O9 negativ
9CS chir_10 C11 C10 C12 N2 positiv
9CS chir_11 C13 C14 O11 O12 negativ
9CS chir_12 C14 C13 C15 O13 negativ
9CS chir_13 C15 C14 C16 N4 positiv
9CS chir_14 C16 C15 C17 O14 negativ
9CS chir_15 C17 C16 C18 O12 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
9CS plan-1 N1 0.020
9CS plan-1 C6 0.020
9CS plan-1 HN11 0.020
9CS plan-1 HN12 0.020
9CS plan-2 N2 0.020
9CS plan-2 C11 0.020
9CS plan-2 HN21 0.020
9CS plan-2 HN22 0.020
9CS plan-3 N3 0.020
9CS plan-3 C7 0.020
9CS plan-3 HN31 0.020
9CS plan-3 HN32 0.020
9CS plan-4 N4 0.020
9CS plan-4 C15 0.020
9CS plan-4 HN41 0.020
9CS plan-4 HN42 0.020
9CS plan-5 N6 0.020
9CS plan-5 C2 0.020
9CS plan-5 HN61 0.020
9CS plan-5 HN62 0.020
# ------------------------------------------------------
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