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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
IN0 IN0 '"N-{2-[TRANS-7-CHLORO-1-(2,2-DIMETHY' non-polymer 69 40 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IN0
#
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
IN0 CL36 CL CL 0.000 0.000 0.000 0.000
IN0 C20 C CR6 0.000 -1.338 0.498 0.986
IN0 C21 C CR16 0.000 -2.585 0.679 0.415
IN0 H21 H H 0.000 -2.724 0.511 -0.645
IN0 C1 C CR6 0.000 -3.651 1.074 1.198
IN0 C9 C CR16 0.000 -1.152 0.711 2.341
IN0 H9 H H 0.000 -0.173 0.570 2.782
IN0 C8 C CR16 0.000 -2.216 1.104 3.132
IN0 H8 H H 0.000 -2.076 1.269 4.193
IN0 C2 C CR6 0.000 -3.465 1.285 2.554
IN0 N3 N N 0.000 -4.575 1.665 3.329
IN0 C43 C CH2 0.000 -4.499 2.761 4.298
IN0 H431 H H 0.000 -3.513 2.762 4.769
IN0 H432 H H 0.000 -5.266 2.623 5.063
IN0 C10 C CT 0.000 -4.725 4.093 3.582
IN0 C24 C CH3 0.000 -3.605 4.322 2.565
IN0 H243 H H 0.000 -3.617 3.545 1.845
IN0 H242 H H 0.000 -3.749 5.253 2.082
IN0 H241 H H 0.000 -2.670 4.325 3.064
IN0 C25 C CH3 0.000 -6.072 4.062 2.857
IN0 H253 H H 0.000 -6.269 5.012 2.433
IN0 H252 H H 0.000 -6.044 3.332 2.089
IN0 H251 H H 0.000 -6.839 3.819 3.546
IN0 C32 C CH3 0.000 -4.724 5.230 4.606
IN0 H323 H H 0.000 -5.499 5.074 5.311
IN0 H322 H H 0.000 -3.791 5.253 5.109
IN0 H321 H H 0.000 -4.879 6.154 4.111
IN0 C4 C C 0.000 -5.715 0.971 3.127
IN0 O13 O O 0.000 -6.738 1.304 3.690
IN0 C5 C CH1 0.000 -5.713 -0.210 2.203
IN0 H5 H H 0.000 -4.762 -0.750 2.317
IN0 C14 C CH2 0.000 -6.864 -1.143 2.586
IN0 H141 H H 0.000 -7.811 -0.607 2.498
IN0 H142 H H 0.000 -6.732 -1.479 3.617
IN0 C11 C C 0.000 -6.872 -2.335 1.664
IN0 N23 N NH1 0.000 -7.804 -3.297 1.814
IN0 H23 H H 0.000 -8.497 -3.219 2.544
IN0 C38 C CH1 0.000 -7.811 -4.456 0.919
IN0 H38 H H 0.000 -6.785 -4.669 0.588
IN0 C60 C C 0.000 -8.673 -4.158 -0.281
IN0 O65 O OC -0.500 -9.648 -3.381 -0.172
IN0 O66 O OC -0.500 -8.416 -4.689 -1.384
IN0 C61 C CH2 0.000 -8.371 -5.671 1.661
IN0 H611 H H 0.000 -8.377 -6.534 0.992
IN0 H612 H H 0.000 -9.391 -5.459 1.988
IN0 C62 C C 0.000 -7.509 -5.969 2.859
IN0 O63 O OC -0.500 -6.511 -5.255 3.104
IN0 O64 O OC -0.500 -7.792 -6.929 3.610
IN0 O58 O O 0.000 -6.039 -2.429 0.788
IN0 O6 O O2 0.000 -5.865 0.176 0.844
IN0 C7 C CH1 0.000 -5.010 1.288 0.596
IN0 H7 H H 0.000 -5.459 2.191 1.033
IN0 C17 C CR6 0.000 -4.865 1.478 -0.891
IN0 C15 C CR66 0.000 -4.577 2.748 -1.416
IN0 C33 C CR16 0.000 -4.406 3.864 -0.577
IN0 H33 H H 0.000 -4.500 3.756 0.497
IN0 C31 C CR16 0.000 -4.123 5.078 -1.121
IN0 H31 H H 0.000 -3.996 5.937 -0.473
IN0 C30 C CR16 0.000 -3.993 5.234 -2.500
IN0 H30 H H 0.000 -3.766 6.212 -2.907
IN0 C29 C CR16 0.000 -4.147 4.177 -3.342
IN0 H29 H H 0.000 -4.043 4.314 -4.412
IN0 C16 C CR66 0.000 -4.441 2.907 -2.818
IN0 C26 C CR16 0.000 -4.606 1.792 -3.657
IN0 H26 H H 0.000 -4.507 1.899 -4.730
IN0 C27 C CR16 0.000 -4.890 0.576 -3.113
IN0 H27 H H 0.000 -5.017 -0.282 -3.762
IN0 C28 C CR16 0.000 -5.020 0.420 -1.735
IN0 H28 H H 0.000 -5.247 -0.558 -1.328
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
IN0 CL36 n/a C20 START
IN0 C20 CL36 C9 .
IN0 C21 C20 C1 .
IN0 H21 C21 . .
IN0 C1 C21 . .
IN0 C9 C20 C8 .
IN0 H9 C9 . .
IN0 C8 C9 C2 .
IN0 H8 C8 . .
IN0 C2 C8 N3 .
IN0 N3 C2 C4 .
IN0 C43 N3 C10 .
IN0 H431 C43 . .
IN0 H432 C43 . .
IN0 C10 C43 C32 .
IN0 C24 C10 H241 .
IN0 H243 C24 . .
IN0 H242 C24 . .
IN0 H241 C24 . .
IN0 C25 C10 H251 .
IN0 H253 C25 . .
IN0 H252 C25 . .
IN0 H251 C25 . .
IN0 C32 C10 H321 .
IN0 H323 C32 . .
IN0 H322 C32 . .
IN0 H321 C32 . .
IN0 C4 N3 C5 .
IN0 O13 C4 . .
IN0 C5 C4 O6 .
IN0 H5 C5 . .
IN0 C14 C5 C11 .
IN0 H141 C14 . .
IN0 H142 C14 . .
IN0 C11 C14 O58 .
IN0 N23 C11 C38 .
IN0 H23 N23 . .
IN0 C38 N23 C61 .
IN0 H38 C38 . .
IN0 C60 C38 O66 .
IN0 O65 C60 . .
IN0 O66 C60 . .
IN0 C61 C38 C62 .
IN0 H611 C61 . .
IN0 H612 C61 . .
IN0 C62 C61 O64 .
IN0 O63 C62 . .
IN0 O64 C62 . .
IN0 O58 C11 . .
IN0 O6 C5 C7 .
IN0 C7 O6 C17 .
IN0 H7 C7 . .
IN0 C17 C7 C15 .
IN0 C15 C17 C16 .
IN0 C33 C15 C31 .
IN0 H33 C33 . .
IN0 C31 C33 C30 .
IN0 H31 C31 . .
IN0 C30 C31 C29 .
IN0 H30 C30 . .
IN0 C29 C30 H29 .
IN0 H29 C29 . .
IN0 C16 C15 C26 .
IN0 C26 C16 C27 .
IN0 H26 C26 . .
IN0 C27 C26 C28 .
IN0 H27 C27 . .
IN0 C28 C27 H28 .
IN0 H28 C28 . END
IN0 C1 C7 . ADD
IN0 C1 C2 . ADD
IN0 C17 C28 . ADD
IN0 C16 C29 . 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
IN0 C1 C7 single 1.480 0.020
IN0 C1 C2 double 1.487 0.020
IN0 C1 C21 single 1.390 0.020
IN0 C17 C7 single 1.480 0.020
IN0 C7 O6 single 1.426 0.020
IN0 H7 C7 single 1.099 0.020
IN0 C17 C28 double 1.390 0.020
IN0 C15 C17 single 1.490 0.020
IN0 C28 C27 single 1.390 0.020
IN0 H28 C28 single 1.083 0.020
IN0 C27 C26 double 1.390 0.020
IN0 H27 C27 single 1.083 0.020
IN0 C26 C16 single 1.390 0.020
IN0 H26 C26 single 1.083 0.020
IN0 C16 C29 double 1.390 0.020
IN0 C16 C15 single 1.490 0.020
IN0 C29 C30 single 1.390 0.020
IN0 H29 C29 single 1.083 0.020
IN0 C30 C31 double 1.390 0.020
IN0 H30 C30 single 1.083 0.020
IN0 C31 C33 single 1.390 0.020
IN0 H31 C31 single 1.083 0.020
IN0 C33 C15 double 1.390 0.020
IN0 H33 C33 single 1.083 0.020
IN0 O6 C5 single 1.426 0.020
IN0 C14 C5 single 1.524 0.020
IN0 C5 C4 single 1.500 0.020
IN0 H5 C5 single 1.099 0.020
IN0 C11 C14 single 1.510 0.020
IN0 H141 C14 single 1.092 0.020
IN0 H142 C14 single 1.092 0.020
IN0 O58 C11 double 1.220 0.020
IN0 N23 C11 single 1.330 0.020
IN0 C38 N23 single 1.450 0.020
IN0 H23 N23 single 1.010 0.020
IN0 C61 C38 single 1.524 0.020
IN0 C60 C38 single 1.500 0.020
IN0 H38 C38 single 1.099 0.020
IN0 C62 C61 single 1.510 0.020
IN0 H611 C61 single 1.092 0.020
IN0 H612 C61 single 1.092 0.020
IN0 O64 C62 deloc 1.250 0.020
IN0 O63 C62 deloc 1.250 0.020
IN0 O66 C60 deloc 1.250 0.020
IN0 O65 C60 deloc 1.250 0.020
IN0 O13 C4 double 1.220 0.020
IN0 C4 N3 single 1.330 0.020
IN0 N3 C2 single 1.400 0.020
IN0 C43 N3 single 1.455 0.020
IN0 C2 C8 single 1.390 0.020
IN0 C8 C9 double 1.390 0.020
IN0 H8 C8 single 1.083 0.020
IN0 C9 C20 single 1.390 0.020
IN0 H9 C9 single 1.083 0.020
IN0 C20 CL36 single 1.795 0.020
IN0 C21 C20 double 1.390 0.020
IN0 H21 C21 single 1.083 0.020
IN0 C10 C43 single 1.524 0.020
IN0 H431 C43 single 1.092 0.020
IN0 H432 C43 single 1.092 0.020
IN0 C32 C10 single 1.524 0.020
IN0 C25 C10 single 1.524 0.020
IN0 C24 C10 single 1.524 0.020
IN0 H321 C32 single 1.059 0.020
IN0 H322 C32 single 1.059 0.020
IN0 H323 C32 single 1.059 0.020
IN0 H251 C25 single 1.059 0.020
IN0 H252 C25 single 1.059 0.020
IN0 H253 C25 single 1.059 0.020
IN0 H241 C24 single 1.059 0.020
IN0 H242 C24 single 1.059 0.020
IN0 H243 C24 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
IN0 CL36 C20 C21 120.000 3.000
IN0 CL36 C20 C9 120.000 3.000
IN0 C21 C20 C9 120.000 3.000
IN0 C20 C21 H21 120.000 3.000
IN0 C20 C21 C1 120.000 3.000
IN0 H21 C21 C1 120.000 3.000
IN0 C21 C1 C7 120.000 3.000
IN0 C21 C1 C2 120.000 3.000
IN0 C7 C1 C2 120.000 3.000
IN0 C20 C9 H9 120.000 3.000
IN0 C20 C9 C8 120.000 3.000
IN0 H9 C9 C8 120.000 3.000
IN0 C9 C8 H8 120.000 3.000
IN0 C9 C8 C2 120.000 3.000
IN0 H8 C8 C2 120.000 3.000
IN0 C8 C2 N3 120.000 3.000
IN0 C8 C2 C1 120.000 3.000
IN0 N3 C2 C1 120.000 3.000
IN0 C2 N3 C43 120.000 3.000
IN0 C2 N3 C4 120.000 3.000
IN0 C43 N3 C4 127.000 3.000
IN0 N3 C43 H431 109.470 3.000
IN0 N3 C43 H432 109.470 3.000
IN0 N3 C43 C10 109.500 3.000
IN0 H431 C43 H432 107.900 3.000
IN0 H431 C43 C10 109.470 3.000
IN0 H432 C43 C10 109.470 3.000
IN0 C43 C10 C24 111.000 3.000
IN0 C43 C10 C25 111.000 3.000
IN0 C43 C10 C32 111.000 3.000
IN0 C24 C10 C25 111.000 3.000
IN0 C24 C10 C32 111.000 3.000
IN0 C25 C10 C32 111.000 3.000
IN0 C10 C24 H243 109.470 3.000
IN0 C10 C24 H242 109.470 3.000
IN0 C10 C24 H241 109.470 3.000
IN0 H243 C24 H242 109.470 3.000
IN0 H243 C24 H241 109.470 3.000
IN0 H242 C24 H241 109.470 3.000
IN0 C10 C25 H253 109.470 3.000
IN0 C10 C25 H252 109.470 3.000
IN0 C10 C25 H251 109.470 3.000
IN0 H253 C25 H252 109.470 3.000
IN0 H253 C25 H251 109.470 3.000
IN0 H252 C25 H251 109.470 3.000
IN0 C10 C32 H323 109.470 3.000
IN0 C10 C32 H322 109.470 3.000
IN0 C10 C32 H321 109.470 3.000
IN0 H323 C32 H322 109.470 3.000
IN0 H323 C32 H321 109.470 3.000
IN0 H322 C32 H321 109.470 3.000
IN0 N3 C4 O13 123.000 3.000
IN0 N3 C4 C5 116.500 3.000
IN0 O13 C4 C5 120.500 3.000
IN0 C4 C5 H5 108.810 3.000
IN0 C4 C5 C14 109.470 3.000
IN0 C4 C5 O6 109.470 3.000
IN0 H5 C5 C14 108.340 3.000
IN0 H5 C5 O6 109.470 3.000
IN0 C14 C5 O6 109.470 3.000
IN0 C5 C14 H141 109.470 3.000
IN0 C5 C14 H142 109.470 3.000
IN0 C5 C14 C11 109.470 3.000
IN0 H141 C14 H142 107.900 3.000
IN0 H141 C14 C11 109.470 3.000
IN0 H142 C14 C11 109.470 3.000
IN0 C14 C11 N23 116.500 3.000
IN0 C14 C11 O58 120.500 3.000
IN0 N23 C11 O58 123.000 3.000
IN0 C11 N23 H23 120.000 3.000
IN0 C11 N23 C38 121.500 3.000
IN0 H23 N23 C38 118.500 3.000
IN0 N23 C38 H38 108.550 3.000
IN0 N23 C38 C60 111.600 3.000
IN0 N23 C38 C61 110.000 3.000
IN0 H38 C38 C60 108.810 3.000
IN0 H38 C38 C61 108.340 3.000
IN0 C60 C38 C61 109.470 3.000
IN0 C38 C60 O65 118.500 3.000
IN0 C38 C60 O66 118.500 3.000
IN0 O65 C60 O66 123.000 3.000
IN0 C38 C61 H611 109.470 3.000
IN0 C38 C61 H612 109.470 3.000
IN0 C38 C61 C62 109.470 3.000
IN0 H611 C61 H612 107.900 3.000
IN0 H611 C61 C62 109.470 3.000
IN0 H612 C61 C62 109.470 3.000
IN0 C61 C62 O63 118.500 3.000
IN0 C61 C62 O64 118.500 3.000
IN0 O63 C62 O64 123.000 3.000
IN0 C5 O6 C7 111.800 3.000
IN0 O6 C7 H7 109.470 3.000
IN0 O6 C7 C17 109.470 3.000
IN0 O6 C7 C1 109.470 3.000
IN0 H7 C7 C17 109.470 3.000
IN0 H7 C7 C1 109.470 3.000
IN0 C17 C7 C1 109.500 3.000
IN0 C7 C17 C15 120.000 3.000
IN0 C7 C17 C28 120.000 3.000
IN0 C15 C17 C28 120.000 3.000
IN0 C17 C15 C33 120.000 3.000
IN0 C17 C15 C16 120.000 3.000
IN0 C33 C15 C16 120.000 3.000
IN0 C15 C33 H33 120.000 3.000
IN0 C15 C33 C31 120.000 3.000
IN0 H33 C33 C31 120.000 3.000
IN0 C33 C31 H31 120.000 3.000
IN0 C33 C31 C30 120.000 3.000
IN0 H31 C31 C30 120.000 3.000
IN0 C31 C30 H30 120.000 3.000
IN0 C31 C30 C29 120.000 3.000
IN0 H30 C30 C29 120.000 3.000
IN0 C30 C29 H29 120.000 3.000
IN0 C30 C29 C16 120.000 3.000
IN0 H29 C29 C16 120.000 3.000
IN0 C15 C16 C26 120.000 3.000
IN0 C15 C16 C29 120.000 3.000
IN0 C26 C16 C29 120.000 3.000
IN0 C16 C26 H26 120.000 3.000
IN0 C16 C26 C27 120.000 3.000
IN0 H26 C26 C27 120.000 3.000
IN0 C26 C27 H27 120.000 3.000
IN0 C26 C27 C28 120.000 3.000
IN0 H27 C27 C28 120.000 3.000
IN0 C27 C28 H28 120.000 3.000
IN0 C27 C28 C17 120.000 3.000
IN0 H28 C28 C17 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
IN0 CONST_1 CL36 C20 C21 C1 180.000 0.000 0
IN0 CONST_2 C20 C21 C1 C7 180.000 0.000 0
IN0 var_1 C21 C1 C7 O6 100.998 20.000 1
IN0 CONST_3 C21 C1 C2 C8 0.000 0.000 0
IN0 CONST_4 CL36 C20 C9 C8 180.000 0.000 0
IN0 CONST_5 C20 C9 C8 C2 0.000 0.000 0
IN0 CONST_6 C9 C8 C2 N3 180.000 0.000 0
IN0 var_2 C8 C2 N3 C4 -133.258 20.000 1
IN0 var_3 C2 N3 C43 C10 84.155 20.000 1
IN0 var_4 N3 C43 C10 C32 176.862 20.000 1
IN0 var_5 C43 C10 C24 H241 -58.868 20.000 1
IN0 var_6 C43 C10 C25 H251 55.022 20.000 1
IN0 var_7 C43 C10 C32 H321 179.940 20.000 1
IN0 CONST_7 C2 N3 C4 C5 0.000 0.000 0
IN0 var_8 N3 C4 C5 O6 -83.484 20.000 3
IN0 var_9 C4 C5 C14 C11 -179.989 20.000 3
IN0 var_10 C5 C14 C11 O58 0.004 20.000 3
IN0 CONST_8 C14 C11 N23 C38 180.000 0.000 0
IN0 var_11 C11 N23 C38 C61 150.015 20.000 3
IN0 var_12 N23 C38 C60 O66 150.024 20.000 3
IN0 var_13 N23 C38 C61 C62 -59.989 20.000 3
IN0 var_14 C38 C61 C62 O64 179.945 20.000 3
IN0 var_15 C4 C5 O6 C7 44.786 20.000 1
IN0 var_16 C5 O6 C7 C17 164.736 20.000 1
IN0 var_17 O6 C7 C17 C15 153.295 20.000 1
IN0 CONST_9 C7 C17 C28 C27 180.000 0.000 0
IN0 CONST_10 C7 C17 C15 C16 180.000 0.000 0
IN0 CONST_11 C17 C15 C33 C31 180.000 0.000 0
IN0 CONST_12 C15 C33 C31 C30 0.000 0.000 0
IN0 CONST_13 C33 C31 C30 C29 0.000 0.000 0
IN0 CONST_14 C31 C30 C29 C16 0.000 0.000 0
IN0 CONST_15 C17 C15 C16 C26 0.000 0.000 0
IN0 CONST_16 C15 C16 C29 C30 0.000 0.000 0
IN0 CONST_17 C15 C16 C26 C27 0.000 0.000 0
IN0 CONST_18 C16 C26 C27 C28 0.000 0.000 0
IN0 CONST_19 C26 C27 C28 C17 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
IN0 chir_01 C7 C1 C17 O6 negativ
IN0 chir_02 C5 O6 C14 C4 positiv
IN0 chir_03 C38 N23 C61 C60 negativ
IN0 chir_04 C10 C43 C32 C25 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
IN0 plan-1 C1 0.020
IN0 plan-1 C7 0.020
IN0 plan-1 C2 0.020
IN0 plan-1 C21 0.020
IN0 plan-1 C8 0.020
IN0 plan-1 C9 0.020
IN0 plan-1 C20 0.020
IN0 plan-1 N3 0.020
IN0 plan-1 H8 0.020
IN0 plan-1 H9 0.020
IN0 plan-1 CL36 0.020
IN0 plan-1 H21 0.020
IN0 plan-2 C17 0.020
IN0 plan-2 C7 0.020
IN0 plan-2 C28 0.020
IN0 plan-2 C15 0.020
IN0 plan-2 C27 0.020
IN0 plan-2 C26 0.020
IN0 plan-2 H28 0.020
IN0 plan-2 H27 0.020
IN0 plan-2 C16 0.020
IN0 plan-2 H26 0.020
IN0 plan-2 C29 0.020
IN0 plan-2 C30 0.020
IN0 plan-2 C31 0.020
IN0 plan-2 C33 0.020
IN0 plan-2 H29 0.020
IN0 plan-2 H30 0.020
IN0 plan-2 H31 0.020
IN0 plan-2 H33 0.020
IN0 plan-3 C11 0.020
IN0 plan-3 C14 0.020
IN0 plan-3 O58 0.020
IN0 plan-3 N23 0.020
IN0 plan-3 H23 0.020
IN0 plan-4 N23 0.020
IN0 plan-4 C11 0.020
IN0 plan-4 C38 0.020
IN0 plan-4 H23 0.020
IN0 plan-5 C62 0.020
IN0 plan-5 C61 0.020
IN0 plan-5 O64 0.020
IN0 plan-5 O63 0.020
IN0 plan-6 C60 0.020
IN0 plan-6 C38 0.020
IN0 plan-6 O66 0.020
IN0 plan-6 O65 0.020
IN0 plan-7 C4 0.020
IN0 plan-7 C5 0.020
IN0 plan-7 O13 0.020
IN0 plan-7 N3 0.020
IN0 plan-8 N3 0.020
IN0 plan-8 C4 0.020
IN0 plan-8 C2 0.020
IN0 plan-8 C43 0.020
# ------------------------------------------------------
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