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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
CPD CPD '"[1-(3-DIMETHYLAMINO-PROPYL)-3-ETHYL' non-polymer 84 48 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CPD
#
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
CPD F3 F F 0.000 0.000 0.000 0.000
CPD C20 C CT 0.000 -0.160 -1.074 0.883
CPD F1 F F 0.000 0.536 -0.811 2.067
CPD F2 F F 0.000 0.342 -2.240 0.296
CPD C19 C C 0.000 -1.624 -1.256 1.192
CPD O8 O O 0.000 -2.018 -1.166 2.335
CPD N3 N NH1 0.000 -2.494 -1.520 0.197
CPD HN3 H H 0.000 -2.156 -1.680 -0.741
CPD C18 C CR6 0.000 -3.867 -1.573 0.465
CPD C16 C CR16 0.000 -4.418 -0.751 1.440
CPD H16 H H 0.000 -3.786 -0.069 1.994
CPD C14 C CR16 0.000 -5.773 -0.805 1.702
CPD H14 H H 0.000 -6.203 -0.165 2.462
CPD C17 C CR16 0.000 -4.681 -2.445 -0.245
CPD H17 H H 0.000 -4.256 -3.082 -1.010
CPD C15 C CR16 0.000 -6.034 -2.498 0.026
CPD H15 H H 0.000 -6.668 -3.185 -0.520
CPD C13 C CR6 0.000 -6.580 -1.675 0.994
CPD C12 C CH2 0.000 -8.059 -1.732 1.283
CPD H121 H H 0.000 -8.241 -1.412 2.311
CPD H122 H H 0.000 -8.415 -2.756 1.153
CPD P P P 0.000 -8.945 -0.628 0.135
CPD O6 O O 0.000 -8.361 0.729 0.207
CPD N4 N N 0.000 -8.805 -1.204 -1.394
CPD C24 C CH2 0.000 -8.011 -0.469 -2.383
CPD H241 H H 0.000 -7.585 -1.172 -3.102
CPD H242 H H 0.000 -7.205 0.066 -1.878
CPD C25 C CH2 0.000 -8.909 0.530 -3.116
CPD H251 H H 0.000 -9.335 1.232 -2.395
CPD H252 H H 0.000 -9.715 -0.006 -3.620
CPD C26 C CH2 0.000 -8.080 1.298 -4.148
CPD H261 H H 0.000 -7.654 0.595 -4.867
CPD H262 H H 0.000 -7.273 1.832 -3.642
CPD N6 N NT 0.000 -8.941 2.258 -4.851
CPD C28 C CH3 0.000 -9.908 1.469 -5.627
CPD H283 H H 0.000 -9.389 0.853 -6.316
CPD H282 H H 0.000 -10.477 0.863 -4.971
CPD H281 H H 0.000 -10.554 2.122 -6.154
CPD C27 C CH3 0.000 -8.089 2.957 -5.822
CPD H273 H H 0.000 -7.307 3.456 -5.311
CPD H272 H H 0.000 -7.677 2.255 -6.499
CPD H271 H H 0.000 -8.670 3.664 -6.356
CPD C21 C C 0.000 -9.419 -2.352 -1.741
CPD O7 O O 0.000 -10.149 -2.914 -0.948
CPD N5 N NH1 0.000 -9.224 -2.876 -2.967
CPD HN5 H H 0.000 -8.679 -2.371 -3.651
CPD C22 C CH2 0.000 -9.803 -4.178 -3.308
CPD H221 H H 0.000 -10.889 -4.129 -3.210
CPD H222 H H 0.000 -9.411 -4.938 -2.629
CPD C23 C CH3 0.000 -9.434 -4.540 -4.748
CPD H233 H H 0.000 -9.813 -3.802 -5.409
CPD H232 H H 0.000 -8.379 -4.588 -4.845
CPD H231 H H 0.000 -9.852 -5.482 -4.998
CPD O5 O O2 0.000 -10.499 -0.566 0.544
CPD C5 C CH1 0.000 -10.556 -0.058 1.879
CPD H5 H H 0.000 -9.537 0.140 2.238
CPD C3 C CH1 0.000 -11.225 -1.092 2.788
CPD H3 H H 0.000 -12.244 -1.290 2.428
CPD C4 C CH2 0.000 -10.416 -2.390 2.767
CPD H41 H H 0.000 -10.894 -3.125 3.417
CPD H42 H H 0.000 -9.404 -2.192 3.126
CPD O2 O OH1 0.000 -10.360 -2.896 1.433
CPD HO2 H H 0.000 -9.849 -3.716 1.421
CPD N1 N NH1 0.000 -11.282 -0.573 4.156
CPD HN1 H H 0.000 -10.522 -0.751 4.796
CPD C2 C C 0.000 -12.350 0.143 4.561
CPD O1 O O 0.000 -13.263 0.359 3.792
CPD C1 C CH1 0.000 -12.409 0.678 5.969
CPD H1 H H 0.000 -11.558 1.350 6.142
CPD CL2 CL CL 0.000 -13.949 1.585 6.204
CPD CL1 CL CL 0.000 -12.337 -0.696 7.136
CPD C6 C CR6 0.000 -11.353 1.219 1.899
CPD C8 C CR16 0.000 -11.071 2.195 2.835
CPD H8 H H 0.000 -10.279 2.041 3.557
CPD C10 C CR16 0.000 -11.800 3.370 2.850
CPD H10 H H 0.000 -11.574 4.138 3.579
CPD C11 C CR6 0.000 -12.816 3.564 1.934
CPD N2 N N 1.000 -13.598 4.820 1.953
CPD O4 O O 0.000 -14.494 4.993 1.145
CPD O3 O O -1.000 -13.347 5.683 2.776
CPD C9 C CR16 0.000 -13.101 2.586 1.000
CPD H9 H H 0.000 -13.898 2.738 0.282
CPD C7 C CR16 0.000 -12.370 1.413 0.983
CPD H7 H H 0.000 -12.593 0.646 0.251
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
CPD F3 n/a C20 START
CPD C20 F3 C19 .
CPD F1 C20 . .
CPD F2 C20 . .
CPD C19 C20 N3 .
CPD O8 C19 . .
CPD N3 C19 C18 .
CPD HN3 N3 . .
CPD C18 N3 C17 .
CPD C16 C18 C14 .
CPD H16 C16 . .
CPD C14 C16 H14 .
CPD H14 C14 . .
CPD C17 C18 C15 .
CPD H17 C17 . .
CPD C15 C17 C13 .
CPD H15 C15 . .
CPD C13 C15 C12 .
CPD C12 C13 P .
CPD H121 C12 . .
CPD H122 C12 . .
CPD P C12 O5 .
CPD O6 P . .
CPD N4 P C21 .
CPD C24 N4 C25 .
CPD H241 C24 . .
CPD H242 C24 . .
CPD C25 C24 C26 .
CPD H251 C25 . .
CPD H252 C25 . .
CPD C26 C25 N6 .
CPD H261 C26 . .
CPD H262 C26 . .
CPD N6 C26 C27 .
CPD C28 N6 H281 .
CPD H283 C28 . .
CPD H282 C28 . .
CPD H281 C28 . .
CPD C27 N6 H271 .
CPD H273 C27 . .
CPD H272 C27 . .
CPD H271 C27 . .
CPD C21 N4 N5 .
CPD O7 C21 . .
CPD N5 C21 C22 .
CPD HN5 N5 . .
CPD C22 N5 C23 .
CPD H221 C22 . .
CPD H222 C22 . .
CPD C23 C22 H231 .
CPD H233 C23 . .
CPD H232 C23 . .
CPD H231 C23 . .
CPD O5 P C5 .
CPD C5 O5 C6 .
CPD H5 C5 . .
CPD C3 C5 N1 .
CPD H3 C3 . .
CPD C4 C3 O2 .
CPD H41 C4 . .
CPD H42 C4 . .
CPD O2 C4 HO2 .
CPD HO2 O2 . .
CPD N1 C3 C2 .
CPD HN1 N1 . .
CPD C2 N1 C1 .
CPD O1 C2 . .
CPD C1 C2 CL1 .
CPD H1 C1 . .
CPD CL2 C1 . .
CPD CL1 C1 . .
CPD C6 C5 C8 .
CPD C8 C6 C10 .
CPD H8 C8 . .
CPD C10 C8 C11 .
CPD H10 C10 . .
CPD C11 C10 C9 .
CPD N2 C11 O3 .
CPD O4 N2 . .
CPD O3 N2 . .
CPD C9 C11 C7 .
CPD H9 C9 . .
CPD C7 C9 H7 .
CPD H7 C7 . END
CPD C6 C7 . ADD
CPD 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
CPD C1 C2 single 1.500 0.020
CPD CL1 C1 single 1.790 0.020
CPD CL2 C1 single 1.790 0.020
CPD H1 C1 single 1.099 0.020
CPD C2 N1 single 1.330 0.020
CPD O1 C2 double 1.220 0.020
CPD C4 C3 single 1.524 0.020
CPD C3 C5 single 1.524 0.020
CPD N1 C3 single 1.450 0.020
CPD H3 C3 single 1.099 0.020
CPD O2 C4 single 1.432 0.020
CPD H41 C4 single 1.092 0.020
CPD H42 C4 single 1.092 0.020
CPD C6 C5 single 1.480 0.020
CPD C5 O5 single 1.426 0.020
CPD H5 C5 single 1.099 0.020
CPD C6 C7 double 1.390 0.020
CPD C8 C6 single 1.390 0.020
CPD C7 C9 single 1.390 0.020
CPD H7 C7 single 1.083 0.020
CPD C10 C8 double 1.390 0.020
CPD H8 C8 single 1.083 0.020
CPD C9 C11 double 1.390 0.020
CPD H9 C9 single 1.083 0.020
CPD C11 C10 single 1.390 0.020
CPD H10 C10 single 1.083 0.020
CPD N2 C11 single 1.400 0.020
CPD C12 C13 single 1.511 0.020
CPD P C12 single 1.812 0.020
CPD H121 C12 single 1.092 0.020
CPD H122 C12 single 1.092 0.020
CPD C13 C14 double 1.390 0.020
CPD C13 C15 single 1.390 0.020
CPD C14 C16 single 1.390 0.020
CPD H14 C14 single 1.083 0.020
CPD C15 C17 double 1.390 0.020
CPD H15 C15 single 1.083 0.020
CPD C16 C18 double 1.390 0.020
CPD H16 C16 single 1.083 0.020
CPD C17 C18 single 1.390 0.020
CPD H17 C17 single 1.083 0.020
CPD C18 N3 single 1.350 0.020
CPD C19 C20 single 1.507 0.020
CPD N3 C19 single 1.330 0.020
CPD O8 C19 double 1.220 0.020
CPD F1 C20 single 1.320 0.020
CPD F2 C20 single 1.320 0.020
CPD C20 F3 single 1.320 0.020
CPD C21 N4 single 1.330 0.020
CPD N5 C21 single 1.330 0.020
CPD O7 C21 double 1.220 0.020
CPD C23 C22 single 1.513 0.020
CPD C22 N5 single 1.450 0.020
CPD H221 C22 single 1.092 0.020
CPD H222 C22 single 1.092 0.020
CPD H231 C23 single 1.059 0.020
CPD H232 C23 single 1.059 0.020
CPD H233 C23 single 1.059 0.020
CPD C25 C24 single 1.524 0.020
CPD C24 N4 single 1.455 0.020
CPD H241 C24 single 1.092 0.020
CPD H242 C24 single 1.092 0.020
CPD C26 C25 single 1.524 0.020
CPD H251 C25 single 1.092 0.020
CPD H252 C25 single 1.092 0.020
CPD N6 C26 single 1.469 0.020
CPD H261 C26 single 1.092 0.020
CPD H262 C26 single 1.092 0.020
CPD C27 N6 single 1.469 0.020
CPD H271 C27 single 1.059 0.020
CPD H272 C27 single 1.059 0.020
CPD H273 C27 single 1.059 0.020
CPD C28 N6 single 1.469 0.020
CPD H281 C28 single 1.059 0.020
CPD H282 C28 single 1.059 0.020
CPD H283 C28 single 1.059 0.020
CPD HN1 N1 single 1.010 0.020
CPD O3 N2 single 1.400 0.020
CPD O4 N2 double 1.220 0.020
CPD HN3 N3 single 1.010 0.020
CPD N4 P single 1.670 0.020
CPD HN5 N5 single 1.010 0.020
CPD HO2 O2 single 0.967 0.020
CPD O5 P single 1.610 0.020
CPD O6 P double 1.480 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
CPD F3 C20 F1 109.470 3.000
CPD F3 C20 F2 109.470 3.000
CPD F3 C20 C19 109.470 3.000
CPD F1 C20 F2 109.470 3.000
CPD F1 C20 C19 109.470 3.000
CPD F2 C20 C19 109.470 3.000
CPD C20 C19 O8 120.500 3.000
CPD C20 C19 N3 116.500 3.000
CPD O8 C19 N3 123.000 3.000
CPD C19 N3 HN3 120.000 3.000
CPD C19 N3 C18 120.000 3.000
CPD HN3 N3 C18 120.000 3.000
CPD N3 C18 C16 120.000 3.000
CPD N3 C18 C17 120.000 3.000
CPD C16 C18 C17 120.000 3.000
CPD C18 C16 H16 120.000 3.000
CPD C18 C16 C14 120.000 3.000
CPD H16 C16 C14 120.000 3.000
CPD C16 C14 H14 120.000 3.000
CPD C16 C14 C13 120.000 3.000
CPD H14 C14 C13 120.000 3.000
CPD C18 C17 H17 120.000 3.000
CPD C18 C17 C15 120.000 3.000
CPD H17 C17 C15 120.000 3.000
CPD C17 C15 H15 120.000 3.000
CPD C17 C15 C13 120.000 3.000
CPD H15 C15 C13 120.000 3.000
CPD C15 C13 C12 120.000 3.000
CPD C15 C13 C14 120.000 3.000
CPD C12 C13 C14 120.000 3.000
CPD C13 C12 H121 109.470 3.000
CPD C13 C12 H122 109.470 3.000
CPD C13 C12 P 109.500 3.000
CPD H121 C12 H122 107.900 3.000
CPD H121 C12 P 109.500 3.000
CPD H122 C12 P 109.500 3.000
CPD C12 P O6 109.500 3.000
CPD C12 P N4 109.500 3.000
CPD C12 P O5 109.500 3.000
CPD O6 P N4 109.500 3.000
CPD O6 P O5 109.500 3.000
CPD N4 P O5 109.500 3.000
CPD P N4 C24 120.000 3.000
CPD P N4 C21 120.000 3.000
CPD C24 N4 C21 127.000 3.000
CPD N4 C24 H241 109.470 3.000
CPD N4 C24 H242 109.470 3.000
CPD N4 C24 C25 105.000 3.000
CPD H241 C24 H242 107.900 3.000
CPD H241 C24 C25 109.470 3.000
CPD H242 C24 C25 109.470 3.000
CPD C24 C25 H251 109.470 3.000
CPD C24 C25 H252 109.470 3.000
CPD C24 C25 C26 111.000 3.000
CPD H251 C25 H252 107.900 3.000
CPD H251 C25 C26 109.470 3.000
CPD H252 C25 C26 109.470 3.000
CPD C25 C26 H261 109.470 3.000
CPD C25 C26 H262 109.470 3.000
CPD C25 C26 N6 109.470 3.000
CPD H261 C26 H262 107.900 3.000
CPD H261 C26 N6 109.470 3.000
CPD H262 C26 N6 109.470 3.000
CPD C26 N6 C28 109.470 3.000
CPD C26 N6 C27 109.470 3.000
CPD C28 N6 C27 109.470 3.000
CPD N6 C28 H283 109.470 3.000
CPD N6 C28 H282 109.470 3.000
CPD N6 C28 H281 109.470 3.000
CPD H283 C28 H282 109.470 3.000
CPD H283 C28 H281 109.470 3.000
CPD H282 C28 H281 109.470 3.000
CPD N6 C27 H273 109.470 3.000
CPD N6 C27 H272 109.470 3.000
CPD N6 C27 H271 109.470 3.000
CPD H273 C27 H272 109.470 3.000
CPD H273 C27 H271 109.470 3.000
CPD H272 C27 H271 109.470 3.000
CPD N4 C21 O7 123.000 3.000
CPD N4 C21 N5 120.000 3.000
CPD O7 C21 N5 123.000 3.000
CPD C21 N5 HN5 120.000 3.000
CPD C21 N5 C22 121.500 3.000
CPD HN5 N5 C22 118.500 3.000
CPD N5 C22 H221 109.470 3.000
CPD N5 C22 H222 109.470 3.000
CPD N5 C22 C23 112.000 3.000
CPD H221 C22 H222 107.900 3.000
CPD H221 C22 C23 109.470 3.000
CPD H222 C22 C23 109.470 3.000
CPD C22 C23 H233 109.470 3.000
CPD C22 C23 H232 109.470 3.000
CPD C22 C23 H231 109.470 3.000
CPD H233 C23 H232 109.470 3.000
CPD H233 C23 H231 109.470 3.000
CPD H232 C23 H231 109.470 3.000
CPD P O5 C5 120.500 3.000
CPD O5 C5 H5 109.470 3.000
CPD O5 C5 C3 109.470 3.000
CPD O5 C5 C6 109.470 3.000
CPD H5 C5 C3 108.340 3.000
CPD H5 C5 C6 109.470 3.000
CPD C3 C5 C6 109.470 3.000
CPD C5 C3 H3 108.340 3.000
CPD C5 C3 C4 111.000 3.000
CPD C5 C3 N1 110.000 3.000
CPD H3 C3 C4 108.340 3.000
CPD H3 C3 N1 108.550 3.000
CPD C4 C3 N1 110.000 3.000
CPD C3 C4 H41 109.470 3.000
CPD C3 C4 H42 109.470 3.000
CPD C3 C4 O2 109.470 3.000
CPD H41 C4 H42 107.900 3.000
CPD H41 C4 O2 109.470 3.000
CPD H42 C4 O2 109.470 3.000
CPD C4 O2 HO2 109.470 3.000
CPD C3 N1 HN1 118.500 3.000
CPD C3 N1 C2 121.500 3.000
CPD HN1 N1 C2 120.000 3.000
CPD N1 C2 O1 123.000 3.000
CPD N1 C2 C1 116.500 3.000
CPD O1 C2 C1 120.500 3.000
CPD C2 C1 H1 108.810 3.000
CPD C2 C1 CL2 109.470 3.000
CPD C2 C1 CL1 109.470 3.000
CPD H1 C1 CL2 109.470 3.000
CPD H1 C1 CL1 109.470 3.000
CPD CL2 C1 CL1 112.000 3.000
CPD C5 C6 C8 120.000 3.000
CPD C5 C6 C7 120.000 3.000
CPD C8 C6 C7 120.000 3.000
CPD C6 C8 H8 120.000 3.000
CPD C6 C8 C10 120.000 3.000
CPD H8 C8 C10 120.000 3.000
CPD C8 C10 H10 120.000 3.000
CPD C8 C10 C11 120.000 3.000
CPD H10 C10 C11 120.000 3.000
CPD C10 C11 N2 120.000 3.000
CPD C10 C11 C9 120.000 3.000
CPD N2 C11 C9 120.000 3.000
CPD C11 N2 O4 120.000 3.000
CPD C11 N2 O3 120.000 3.000
CPD O4 N2 O3 120.000 3.000
CPD C11 C9 H9 120.000 3.000
CPD C11 C9 C7 120.000 3.000
CPD H9 C9 C7 120.000 3.000
CPD C9 C7 H7 120.000 3.000
CPD C9 C7 C6 120.000 3.000
CPD H7 C7 C6 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
CPD var_1 F3 C20 C19 N3 60.013 20.000 1
CPD CONST_1 C20 C19 N3 C18 180.000 0.000 0
CPD var_2 C19 N3 C18 C17 -146.992 20.000 1
CPD CONST_2 N3 C18 C16 C14 180.000 0.000 0
CPD CONST_3 C18 C16 C14 C13 0.000 0.000 0
CPD CONST_4 N3 C18 C17 C15 180.000 0.000 0
CPD CONST_5 C18 C17 C15 C13 0.000 0.000 0
CPD CONST_6 C17 C15 C13 C12 180.000 0.000 0
CPD CONST_7 C15 C13 C14 C16 0.000 0.000 0
CPD var_3 C15 C13 C12 P -86.176 20.000 2
CPD var_4 C13 C12 P O5 -173.923 20.000 1
CPD var_5 C12 P N4 C21 68.515 20.000 1
CPD var_6 P N4 C24 C25 -90.022 20.000 1
CPD var_7 N4 C24 C25 C26 179.972 20.000 3
CPD var_8 C24 C25 C26 N6 -179.975 20.000 3
CPD var_9 C25 C26 N6 C27 -179.971 20.000 1
CPD var_10 C26 N6 C28 H281 -179.993 20.000 1
CPD var_11 C26 N6 C27 H271 179.984 20.000 1
CPD CONST_8 P N4 C21 N5 180.000 0.000 0
CPD CONST_9 N4 C21 N5 C22 180.000 0.000 0
CPD var_12 C21 N5 C22 C23 -179.992 20.000 3
CPD var_13 N5 C22 C23 H231 -179.985 20.000 3
CPD var_14 C12 P O5 C5 60.066 20.000 1
CPD var_15 P O5 C5 C6 119.985 20.000 1
CPD var_16 O5 C5 C3 N1 179.959 20.000 3
CPD var_17 C5 C3 C4 O2 -59.992 20.000 3
CPD var_18 C3 C4 O2 HO2 -179.978 20.000 1
CPD var_19 C5 C3 N1 C2 89.980 20.000 3
CPD CONST_10 C3 N1 C2 C1 180.000 0.000 0
CPD var_20 N1 C2 C1 CL1 -59.997 20.000 3
CPD var_21 O5 C5 C6 C8 -150.223 20.000 1
CPD CONST_11 C5 C6 C7 C9 180.000 0.000 0
CPD CONST_12 C5 C6 C8 C10 180.000 0.000 0
CPD CONST_13 C6 C8 C10 C11 0.000 0.000 0
CPD CONST_14 C8 C10 C11 C9 0.000 0.000 0
CPD var_22 C10 C11 N2 O3 -0.070 20.000 1
CPD CONST_15 C10 C11 C9 C7 0.000 0.000 0
CPD CONST_16 C11 C9 C7 C6 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
CPD chir_01 C1 C2 CL1 CL2 positiv
CPD chir_02 C3 C4 C5 N1 positiv
CPD chir_03 C5 C3 C6 O5 positiv
CPD chir_04 C20 C19 F1 F2 negativ
CPD chir_05 N6 C26 C27 C28 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
CPD plan-1 C2 0.020
CPD plan-1 C1 0.020
CPD plan-1 N1 0.020
CPD plan-1 O1 0.020
CPD plan-1 HN1 0.020
CPD plan-2 C6 0.020
CPD plan-2 C5 0.020
CPD plan-2 C7 0.020
CPD plan-2 C8 0.020
CPD plan-2 C9 0.020
CPD plan-2 C10 0.020
CPD plan-2 C11 0.020
CPD plan-2 H7 0.020
CPD plan-2 H8 0.020
CPD plan-2 H9 0.020
CPD plan-2 H10 0.020
CPD plan-2 N2 0.020
CPD plan-3 C13 0.020
CPD plan-3 C12 0.020
CPD plan-3 C14 0.020
CPD plan-3 C15 0.020
CPD plan-3 C16 0.020
CPD plan-3 C17 0.020
CPD plan-3 C18 0.020
CPD plan-3 H14 0.020
CPD plan-3 H15 0.020
CPD plan-3 H16 0.020
CPD plan-3 H17 0.020
CPD plan-3 N3 0.020
CPD plan-3 HN3 0.020
CPD plan-4 C19 0.020
CPD plan-4 C20 0.020
CPD plan-4 N3 0.020
CPD plan-4 O8 0.020
CPD plan-4 HN3 0.020
CPD plan-5 C21 0.020
CPD plan-5 N4 0.020
CPD plan-5 N5 0.020
CPD plan-5 O7 0.020
CPD plan-5 HN5 0.020
CPD plan-6 N1 0.020
CPD plan-6 C2 0.020
CPD plan-6 C3 0.020
CPD plan-6 HN1 0.020
CPD plan-7 N2 0.020
CPD plan-7 C11 0.020
CPD plan-7 O3 0.020
CPD plan-7 O4 0.020
CPD plan-8 N3 0.020
CPD plan-8 C18 0.020
CPD plan-8 C19 0.020
CPD plan-8 HN3 0.020
CPD plan-9 N4 0.020
CPD plan-9 C21 0.020
CPD plan-9 C24 0.020
CPD plan-9 P 0.020
CPD plan-10 N5 0.020
CPD plan-10 C21 0.020
CPD plan-10 C22 0.020
CPD plan-10 HN5 0.020
# ------------------------------------------------------
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