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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
GUI GUI '"5-CHLORO-N-[2-METHOXY-4-[4-(4-METHY' non-polymer 82 42 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GUI
#
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
GUI CL CL CL 0.000 0.000 0.000 0.000
GUI C1 C CR6 0.000 -1.726 -0.172 -0.064
GUI C6 C CR16 0.000 -2.552 0.921 0.120
GUI H6 H H 0.000 -2.130 1.901 0.302
GUI N5 N NRD6 0.000 -3.866 0.755 0.070
GUI C4 C CR6 0.000 -4.394 -0.439 -0.152
GUI N3 N NRD6 0.000 -3.638 -1.512 -0.333
GUI C2 C CR6 0.000 -2.313 -1.419 -0.297
GUI N29 N NH1 0.000 -1.523 -2.544 -0.487
GUI H29 H H 0.000 -0.517 -2.465 -0.459
GUI C30 C CR6 0.000 -2.121 -3.786 -0.717
GUI C35 C CR16 0.000 -3.376 -3.857 -1.308
GUI H35 H H 0.000 -3.895 -2.948 -1.587
GUI C34 C CR16 0.000 -3.960 -5.086 -1.540
GUI H34 H H 0.000 -4.934 -5.142 -2.010
GUI C33 C CR16 0.000 -3.303 -6.246 -1.172
GUI H33 H H 0.000 -3.766 -7.208 -1.350
GUI C32 C CR16 0.000 -2.057 -6.179 -0.578
GUI H32 H H 0.000 -1.545 -7.090 -0.292
GUI C31 C CR6 0.000 -1.463 -4.953 -0.350
GUI S36 S ST 0.000 0.126 -4.870 0.406
GUI O40 O OS 0.000 0.468 -6.226 0.656
GUI O41 O OS 0.000 0.896 -4.072 -0.483
GUI C37 C CH1 0.000 -0.160 -3.988 1.965
GUI H37 H H 0.000 -0.619 -3.012 1.755
GUI C39 C CH3 0.000 1.173 -3.781 2.687
GUI H393 H H 0.000 1.007 -3.267 3.598
GUI H392 H H 0.000 1.617 -4.722 2.889
GUI H391 H H 0.000 1.823 -3.210 2.075
GUI C38 C CH3 0.000 -1.096 -4.812 2.852
GUI H383 H H 0.000 -1.988 -5.028 2.322
GUI H382 H H 0.000 -0.620 -5.718 3.124
GUI H381 H H 0.000 -1.332 -4.261 3.726
GUI N7 N NH1 0.000 -5.772 -0.570 -0.197
GUI H7 H H 0.000 -6.190 -1.484 -0.299
GUI C8 C CR6 0.000 -6.589 0.567 -0.100
GUI C13 C CR6 0.000 -7.843 0.476 0.498
GUI O14 O O2 0.000 -8.278 -0.715 0.989
GUI C15 C CH3 0.000 -9.575 -0.736 1.590
GUI H153 H H 0.000 -10.300 -0.442 0.876
GUI H152 H H 0.000 -9.791 -1.716 1.929
GUI H151 H H 0.000 -9.595 -0.066 2.410
GUI C12 C CR16 0.000 -8.645 1.601 0.598
GUI H12 H H 0.000 -9.617 1.533 1.070
GUI C11 C CR6 0.000 -8.201 2.815 0.092
GUI C10 C CR16 0.000 -6.953 2.903 -0.510
GUI H10 H H 0.000 -6.609 3.850 -0.905
GUI C9 C CR16 0.000 -6.150 1.782 -0.605
GUI H9 H H 0.000 -5.176 1.852 -1.074
GUI N16 N NT 0.000 -9.012 3.951 0.187
GUI C21 C CH2 0.000 -10.325 3.713 -0.425
GUI H211 H H 0.000 -10.774 2.820 0.015
GUI H212 H H 0.000 -10.203 3.565 -1.500
GUI C20 C CH2 0.000 -11.234 4.920 -0.174
GUI H201 H H 0.000 -11.368 5.059 0.901
GUI H202 H H 0.000 -12.205 4.750 -0.643
GUI C19 C CH1 0.000 -10.587 6.171 -0.775
GUI H19 H H 0.000 -10.489 6.048 -1.863
GUI C18 C CH2 0.000 -9.201 6.369 -0.155
GUI H181 H H 0.000 -9.301 6.532 0.920
GUI H182 H H 0.000 -8.718 7.237 -0.610
GUI C17 C CH2 0.000 -8.352 5.121 -0.407
GUI H172 H H 0.000 -7.368 5.254 0.046
GUI H171 H H 0.000 -8.239 4.969 -1.482
GUI N22 N NT 0.000 -11.425 7.343 -0.487
GUI C27 C CH2 0.000 -10.787 8.578 -0.965
GUI H271 H H 0.000 -10.685 8.538 -2.052
GUI H272 H H 0.000 -9.799 8.677 -0.512
GUI C26 C CH2 0.000 -11.652 9.779 -0.576
GUI H261 H H 0.000 -11.194 10.695 -0.955
GUI H262 H H 0.000 -11.729 9.835 0.512
GUI N25 N NT 0.000 -12.993 9.623 -1.157
GUI C28 C CH3 0.000 -13.830 10.795 -0.869
GUI H283 H H 0.000 -13.349 11.669 -1.223
GUI H282 H H 0.000 -14.766 10.687 -1.353
GUI H281 H H 0.000 -13.980 10.873 0.176
GUI C24 C CH2 0.000 -13.631 8.389 -0.679
GUI H241 H H 0.000 -14.619 8.291 -1.132
GUI H242 H H 0.000 -13.733 8.429 0.408
GUI C23 C CH2 0.000 -12.766 7.187 -1.069
GUI H232 H H 0.000 -12.688 7.132 -2.157
GUI H231 H H 0.000 -13.224 6.271 -0.691
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
GUI CL n/a C1 START
GUI C1 CL C6 .
GUI C6 C1 N5 .
GUI H6 C6 . .
GUI N5 C6 C4 .
GUI C4 N5 N7 .
GUI N3 C4 C2 .
GUI C2 N3 N29 .
GUI N29 C2 C30 .
GUI H29 N29 . .
GUI C30 N29 C35 .
GUI C35 C30 C34 .
GUI H35 C35 . .
GUI C34 C35 C33 .
GUI H34 C34 . .
GUI C33 C34 C32 .
GUI H33 C33 . .
GUI C32 C33 C31 .
GUI H32 C32 . .
GUI C31 C32 S36 .
GUI S36 C31 C37 .
GUI O40 S36 . .
GUI O41 S36 . .
GUI C37 S36 C38 .
GUI H37 C37 . .
GUI C39 C37 H391 .
GUI H393 C39 . .
GUI H392 C39 . .
GUI H391 C39 . .
GUI C38 C37 H381 .
GUI H383 C38 . .
GUI H382 C38 . .
GUI H381 C38 . .
GUI N7 C4 C8 .
GUI H7 N7 . .
GUI C8 N7 C13 .
GUI C13 C8 C12 .
GUI O14 C13 C15 .
GUI C15 O14 H151 .
GUI H153 C15 . .
GUI H152 C15 . .
GUI H151 C15 . .
GUI C12 C13 C11 .
GUI H12 C12 . .
GUI C11 C12 N16 .
GUI C10 C11 C9 .
GUI H10 C10 . .
GUI C9 C10 H9 .
GUI H9 C9 . .
GUI N16 C11 C21 .
GUI C21 N16 C20 .
GUI H211 C21 . .
GUI H212 C21 . .
GUI C20 C21 C19 .
GUI H201 C20 . .
GUI H202 C20 . .
GUI C19 C20 N22 .
GUI H19 C19 . .
GUI C18 C19 C17 .
GUI H181 C18 . .
GUI H182 C18 . .
GUI C17 C18 H171 .
GUI H172 C17 . .
GUI H171 C17 . .
GUI N22 C19 C27 .
GUI C27 N22 C26 .
GUI H271 C27 . .
GUI H272 C27 . .
GUI C26 C27 N25 .
GUI H261 C26 . .
GUI H262 C26 . .
GUI N25 C26 C24 .
GUI C28 N25 H281 .
GUI H283 C28 . .
GUI H282 C28 . .
GUI H281 C28 . .
GUI C24 N25 C23 .
GUI H241 C24 . .
GUI H242 C24 . .
GUI C23 C24 H231 .
GUI H232 C23 . .
GUI H231 C23 . END
GUI C1 C2 . ADD
GUI C8 C9 . ADD
GUI N16 C17 . ADD
GUI N22 C23 . ADD
GUI C30 C31 . 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
GUI C1 C2 single 1.487 0.020
GUI C6 C1 double 1.390 0.020
GUI C1 CL single 1.795 0.020
GUI C2 N3 double 1.350 0.020
GUI N29 C2 single 1.350 0.020
GUI N3 C4 single 1.350 0.020
GUI C4 N5 double 1.350 0.020
GUI N7 C4 single 1.350 0.020
GUI N5 C6 single 1.337 0.020
GUI C8 N7 single 1.350 0.020
GUI C8 C9 single 1.390 0.020
GUI C13 C8 double 1.487 0.020
GUI C9 C10 double 1.390 0.020
GUI C10 C11 single 1.390 0.020
GUI C11 C12 double 1.390 0.020
GUI N16 C11 single 1.405 0.020
GUI C12 C13 single 1.390 0.020
GUI O14 C13 single 1.370 0.020
GUI C15 O14 single 1.426 0.020
GUI N16 C17 single 1.469 0.020
GUI C21 N16 single 1.469 0.020
GUI C17 C18 single 1.524 0.020
GUI C18 C19 single 1.524 0.020
GUI C19 C20 single 1.524 0.020
GUI N22 C19 single 1.469 0.020
GUI C20 C21 single 1.524 0.020
GUI N22 C23 single 1.469 0.020
GUI C27 N22 single 1.469 0.020
GUI C23 C24 single 1.524 0.020
GUI C24 N25 single 1.469 0.020
GUI N25 C26 single 1.469 0.020
GUI C28 N25 single 1.469 0.020
GUI C26 C27 single 1.524 0.020
GUI C30 N29 single 1.350 0.020
GUI C30 C31 single 1.487 0.020
GUI C35 C30 double 1.390 0.020
GUI C31 C32 double 1.390 0.020
GUI S36 C31 single 1.595 0.020
GUI C32 C33 single 1.390 0.020
GUI C33 C34 double 1.390 0.020
GUI C34 C35 single 1.390 0.020
GUI C37 S36 single 1.665 0.020
GUI O40 S36 double 1.436 0.020
GUI O41 S36 double 1.436 0.020
GUI C38 C37 single 1.524 0.020
GUI C39 C37 single 1.524 0.020
GUI H6 C6 single 1.083 0.020
GUI H29 N29 single 1.010 0.020
GUI H7 N7 single 1.010 0.020
GUI H9 C9 single 1.083 0.020
GUI H10 C10 single 1.083 0.020
GUI H12 C12 single 1.083 0.020
GUI H151 C15 single 1.059 0.020
GUI H152 C15 single 1.059 0.020
GUI H153 C15 single 1.059 0.020
GUI H171 C17 single 1.092 0.020
GUI H172 C17 single 1.092 0.020
GUI H211 C21 single 1.092 0.020
GUI H212 C21 single 1.092 0.020
GUI H181 C18 single 1.092 0.020
GUI H182 C18 single 1.092 0.020
GUI H19 C19 single 1.099 0.020
GUI H201 C20 single 1.092 0.020
GUI H202 C20 single 1.092 0.020
GUI H231 C23 single 1.092 0.020
GUI H232 C23 single 1.092 0.020
GUI H271 C27 single 1.092 0.020
GUI H272 C27 single 1.092 0.020
GUI H241 C24 single 1.092 0.020
GUI H242 C24 single 1.092 0.020
GUI H261 C26 single 1.092 0.020
GUI H262 C26 single 1.092 0.020
GUI H281 C28 single 1.059 0.020
GUI H282 C28 single 1.059 0.020
GUI H283 C28 single 1.059 0.020
GUI H35 C35 single 1.083 0.020
GUI H32 C32 single 1.083 0.020
GUI H33 C33 single 1.083 0.020
GUI H34 C34 single 1.083 0.020
GUI H37 C37 single 1.099 0.020
GUI H381 C38 single 1.059 0.020
GUI H382 C38 single 1.059 0.020
GUI H383 C38 single 1.059 0.020
GUI H391 C39 single 1.059 0.020
GUI H392 C39 single 1.059 0.020
GUI H393 C39 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
GUI CL C1 C6 120.000 3.000
GUI CL C1 C2 120.000 3.000
GUI C6 C1 C2 120.000 3.000
GUI C1 C6 H6 120.000 3.000
GUI C1 C6 N5 120.000 3.000
GUI H6 C6 N5 120.000 3.000
GUI C6 N5 C4 120.000 3.000
GUI N5 C4 N3 120.000 3.000
GUI N5 C4 N7 120.000 3.000
GUI N3 C4 N7 120.000 3.000
GUI C4 N3 C2 120.000 3.000
GUI N3 C2 N29 120.000 3.000
GUI N3 C2 C1 120.000 3.000
GUI N29 C2 C1 120.000 3.000
GUI C2 N29 H29 120.000 3.000
GUI C2 N29 C30 120.000 3.000
GUI H29 N29 C30 120.000 3.000
GUI N29 C30 C35 120.000 3.000
GUI N29 C30 C31 120.000 3.000
GUI C35 C30 C31 120.000 3.000
GUI C30 C35 H35 120.000 3.000
GUI C30 C35 C34 120.000 3.000
GUI H35 C35 C34 120.000 3.000
GUI C35 C34 H34 120.000 3.000
GUI C35 C34 C33 120.000 3.000
GUI H34 C34 C33 120.000 3.000
GUI C34 C33 H33 120.000 3.000
GUI C34 C33 C32 120.000 3.000
GUI H33 C33 C32 120.000 3.000
GUI C33 C32 H32 120.000 3.000
GUI C33 C32 C31 120.000 3.000
GUI H32 C32 C31 120.000 3.000
GUI C32 C31 S36 120.000 3.000
GUI C32 C31 C30 120.000 3.000
GUI S36 C31 C30 120.000 3.000
GUI C31 S36 O40 109.500 3.000
GUI C31 S36 O41 109.500 3.000
GUI C31 S36 C37 109.500 3.000
GUI O40 S36 O41 109.500 3.000
GUI O40 S36 C37 109.500 3.000
GUI O41 S36 C37 109.500 3.000
GUI S36 C37 H37 109.500 3.000
GUI S36 C37 C39 109.500 3.000
GUI S36 C37 C38 109.500 3.000
GUI H37 C37 C39 108.340 3.000
GUI H37 C37 C38 108.340 3.000
GUI C39 C37 C38 111.000 3.000
GUI C37 C39 H393 109.470 3.000
GUI C37 C39 H392 109.470 3.000
GUI C37 C39 H391 109.470 3.000
GUI H393 C39 H392 109.470 3.000
GUI H393 C39 H391 109.470 3.000
GUI H392 C39 H391 109.470 3.000
GUI C37 C38 H383 109.470 3.000
GUI C37 C38 H382 109.470 3.000
GUI C37 C38 H381 109.470 3.000
GUI H383 C38 H382 109.470 3.000
GUI H383 C38 H381 109.470 3.000
GUI H382 C38 H381 109.470 3.000
GUI C4 N7 H7 120.000 3.000
GUI C4 N7 C8 120.000 3.000
GUI H7 N7 C8 120.000 3.000
GUI N7 C8 C13 120.000 3.000
GUI N7 C8 C9 120.000 3.000
GUI C13 C8 C9 120.000 3.000
GUI C8 C13 O14 120.000 3.000
GUI C8 C13 C12 120.000 3.000
GUI O14 C13 C12 120.000 3.000
GUI C13 O14 C15 120.000 3.000
GUI O14 C15 H153 109.470 3.000
GUI O14 C15 H152 109.470 3.000
GUI O14 C15 H151 109.470 3.000
GUI H153 C15 H152 109.470 3.000
GUI H153 C15 H151 109.470 3.000
GUI H152 C15 H151 109.470 3.000
GUI C13 C12 H12 120.000 3.000
GUI C13 C12 C11 120.000 3.000
GUI H12 C12 C11 120.000 3.000
GUI C12 C11 C10 120.000 3.000
GUI C12 C11 N16 120.000 3.000
GUI C10 C11 N16 120.000 3.000
GUI C11 C10 H10 120.000 3.000
GUI C11 C10 C9 120.000 3.000
GUI H10 C10 C9 120.000 3.000
GUI C10 C9 H9 120.000 3.000
GUI C10 C9 C8 120.000 3.000
GUI H9 C9 C8 120.000 3.000
GUI C11 N16 C21 109.500 3.000
GUI C11 N16 C17 109.500 3.000
GUI C21 N16 C17 109.470 3.000
GUI N16 C21 H211 109.470 3.000
GUI N16 C21 H212 109.470 3.000
GUI N16 C21 C20 109.470 3.000
GUI H211 C21 H212 107.900 3.000
GUI H211 C21 C20 109.470 3.000
GUI H212 C21 C20 109.470 3.000
GUI C21 C20 H201 109.470 3.000
GUI C21 C20 H202 109.470 3.000
GUI C21 C20 C19 111.000 3.000
GUI H201 C20 H202 107.900 3.000
GUI H201 C20 C19 109.470 3.000
GUI H202 C20 C19 109.470 3.000
GUI C20 C19 H19 108.340 3.000
GUI C20 C19 C18 109.470 3.000
GUI C20 C19 N22 109.500 3.000
GUI H19 C19 C18 108.340 3.000
GUI H19 C19 N22 109.500 3.000
GUI C18 C19 N22 109.500 3.000
GUI C19 C18 H181 109.470 3.000
GUI C19 C18 H182 109.470 3.000
GUI C19 C18 C17 111.000 3.000
GUI H181 C18 H182 107.900 3.000
GUI H181 C18 C17 109.470 3.000
GUI H182 C18 C17 109.470 3.000
GUI C18 C17 H172 109.470 3.000
GUI C18 C17 H171 109.470 3.000
GUI C18 C17 N16 109.470 3.000
GUI H172 C17 H171 107.900 3.000
GUI H172 C17 N16 109.470 3.000
GUI H171 C17 N16 109.470 3.000
GUI C19 N22 C27 109.470 3.000
GUI C19 N22 C23 109.470 3.000
GUI C27 N22 C23 109.470 3.000
GUI N22 C27 H271 109.470 3.000
GUI N22 C27 H272 109.470 3.000
GUI N22 C27 C26 109.470 3.000
GUI H271 C27 H272 107.900 3.000
GUI H271 C27 C26 109.470 3.000
GUI H272 C27 C26 109.470 3.000
GUI C27 C26 H261 109.470 3.000
GUI C27 C26 H262 109.470 3.000
GUI C27 C26 N25 109.470 3.000
GUI H261 C26 H262 107.900 3.000
GUI H261 C26 N25 109.470 3.000
GUI H262 C26 N25 109.470 3.000
GUI C26 N25 C28 109.470 3.000
GUI C26 N25 C24 109.470 3.000
GUI C28 N25 C24 109.470 3.000
GUI N25 C28 H283 109.470 3.000
GUI N25 C28 H282 109.470 3.000
GUI N25 C28 H281 109.470 3.000
GUI H283 C28 H282 109.470 3.000
GUI H283 C28 H281 109.470 3.000
GUI H282 C28 H281 109.470 3.000
GUI N25 C24 H241 109.470 3.000
GUI N25 C24 H242 109.470 3.000
GUI N25 C24 C23 109.470 3.000
GUI H241 C24 H242 107.900 3.000
GUI H241 C24 C23 109.470 3.000
GUI H242 C24 C23 109.470 3.000
GUI C24 C23 H232 109.470 3.000
GUI C24 C23 H231 109.470 3.000
GUI C24 C23 N22 109.470 3.000
GUI H232 C23 H231 107.900 3.000
GUI H232 C23 N22 109.470 3.000
GUI H231 C23 N22 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
GUI CONST_1 CL C1 C2 N3 180.000 0.000 0
GUI CONST_2 CL C1 C6 N5 180.000 0.000 0
GUI CONST_3 C1 C6 N5 C4 0.000 0.000 0
GUI CONST_4 C6 N5 C4 N7 180.000 0.000 0
GUI CONST_5 N5 C4 N3 C2 0.000 0.000 0
GUI CONST_6 C4 N3 C2 N29 180.000 0.000 0
GUI var_1 N3 C2 N29 C30 -0.051 20.000 1
GUI var_2 C2 N29 C30 C35 27.349 20.000 1
GUI CONST_7 N29 C30 C31 C32 180.000 0.000 0
GUI CONST_8 N29 C30 C35 C34 180.000 0.000 0
GUI CONST_9 C30 C35 C34 C33 0.000 0.000 0
GUI CONST_10 C35 C34 C33 C32 0.000 0.000 0
GUI CONST_11 C34 C33 C32 C31 0.000 0.000 0
GUI CONST_12 C33 C32 C31 S36 180.000 0.000 0
GUI var_3 C32 C31 S36 C37 -117.039 20.000 1
GUI var_4 C31 S36 C37 C38 63.225 20.000 1
GUI var_5 S36 C37 C39 H391 60.082 20.000 3
GUI var_6 S36 C37 C38 H381 -175.143 20.000 3
GUI var_7 N5 C4 N7 C8 4.391 20.000 1
GUI var_8 C4 N7 C8 C13 -148.388 20.000 1
GUI CONST_13 N7 C8 C9 C10 180.000 0.000 0
GUI CONST_14 N7 C8 C13 C12 180.000 0.000 0
GUI var_9 C8 C13 O14 C15 179.976 20.000 1
GUI var_10 C13 O14 C15 H151 -59.988 20.000 1
GUI CONST_15 C8 C13 C12 C11 0.000 0.000 0
GUI CONST_16 C13 C12 C11 N16 180.000 0.000 0
GUI CONST_17 C12 C11 C10 C9 0.000 0.000 0
GUI CONST_18 C11 C10 C9 C8 0.000 0.000 0
GUI var_11 C12 C11 N16 C21 -55.763 20.000 1
GUI var_12 C11 N16 C17 C18 180.000 20.000 1
GUI var_13 C11 N16 C21 C20 180.000 20.000 1
GUI var_14 N16 C21 C20 C19 60.000 20.000 3
GUI var_15 C21 C20 C19 N22 180.000 20.000 3
GUI var_16 C20 C19 C18 C17 60.000 20.000 3
GUI var_17 C19 C18 C17 N16 -60.000 20.000 3
GUI var_18 C20 C19 N22 C27 175.927 20.000 1
GUI var_19 C19 N22 C23 C24 180.000 20.000 1
GUI var_20 C19 N22 C27 C26 180.000 20.000 1
GUI var_21 N22 C27 C26 N25 -60.000 20.000 3
GUI var_22 C27 C26 N25 C24 60.000 20.000 1
GUI var_23 C26 N25 C28 H281 -63.827 20.000 1
GUI var_24 C26 N25 C24 C23 -60.000 20.000 1
GUI var_25 N25 C24 C23 N22 60.000 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
GUI chir_01 N16 C11 C17 C21 negativ
GUI chir_02 C19 C18 C20 N22 negativ
GUI chir_03 N22 C19 C23 C27 positiv
GUI chir_04 N25 C24 C26 C28 positiv
GUI chir_05 S36 C31 C37 O40 negativ
GUI chir_06 C37 S36 C38 C39 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
GUI plan-1 C1 0.020
GUI plan-1 C2 0.020
GUI plan-1 C6 0.020
GUI plan-1 CL 0.020
GUI plan-1 N3 0.020
GUI plan-1 C4 0.020
GUI plan-1 N5 0.020
GUI plan-1 N29 0.020
GUI plan-1 N7 0.020
GUI plan-1 H6 0.020
GUI plan-1 H29 0.020
GUI plan-1 H7 0.020
GUI plan-2 N7 0.020
GUI plan-2 C4 0.020
GUI plan-2 C8 0.020
GUI plan-2 H7 0.020
GUI plan-3 C8 0.020
GUI plan-3 N7 0.020
GUI plan-3 C9 0.020
GUI plan-3 C13 0.020
GUI plan-3 C10 0.020
GUI plan-3 C11 0.020
GUI plan-3 C12 0.020
GUI plan-3 H9 0.020
GUI plan-3 H10 0.020
GUI plan-3 N16 0.020
GUI plan-3 H12 0.020
GUI plan-3 O14 0.020
GUI plan-3 H7 0.020
GUI plan-4 N29 0.020
GUI plan-4 C2 0.020
GUI plan-4 C30 0.020
GUI plan-4 H29 0.020
GUI plan-5 C30 0.020
GUI plan-5 N29 0.020
GUI plan-5 C31 0.020
GUI plan-5 C35 0.020
GUI plan-5 C32 0.020
GUI plan-5 C33 0.020
GUI plan-5 C34 0.020
GUI plan-5 S36 0.020
GUI plan-5 H32 0.020
GUI plan-5 H33 0.020
GUI plan-5 H34 0.020
GUI plan-5 H35 0.020
GUI plan-5 H29 0.020
# ------------------------------------------------------
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