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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
PD1 PD1 '1-TERT-BUTYL-3-[6-(3,5-DIMETHOXY-PHE' non-polymer 79 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PD1
#
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
PD1 O3 O O 0.000 0.000 0.000 0.000
PD1 C24 C C 0.000 0.085 -0.022 -1.212
PD1 N7 N NH1 0.000 1.297 -0.037 -1.802
PD1 HN7 H H 0.000 1.368 -0.055 -2.809
PD1 C25 C CT 0.000 2.511 -0.025 -0.982
PD1 C28 C CH3 0.000 2.527 -1.257 -0.076
PD1 H283 H H 0.000 3.404 -1.249 0.517
PD1 H282 H H 0.000 1.675 -1.243 0.554
PD1 H281 H H 0.000 2.511 -2.134 -0.671
PD1 C27 C CH3 0.000 2.533 1.241 -0.123
PD1 H273 H H 0.000 1.682 1.256 0.508
PD1 H272 H H 0.000 3.411 1.251 0.471
PD1 H271 H H 0.000 2.523 2.095 -0.749
PD1 C26 C CH3 0.000 3.741 -0.045 -1.892
PD1 H263 H H 0.000 3.726 -0.921 -2.488
PD1 H262 H H 0.000 3.731 0.808 -2.519
PD1 H261 H H 0.000 4.619 -0.037 -1.300
PD1 N6 N NH1 0.000 -1.032 -0.034 -1.966
PD1 HN6 H H 0.000 -0.961 -0.053 -2.974
PD1 C15 C CR6 0.000 -2.279 -0.018 -1.359
PD1 C14 C CR6 0.000 -3.437 -0.029 -2.163
PD1 C16 C CR6 0.000 -3.321 -0.057 -3.641
PD1 C21 C CR16 0.000 -2.662 -1.113 -4.270
PD1 H21 H H 0.000 -2.231 -1.912 -3.679
PD1 C20 C CR6 0.000 -2.560 -1.138 -5.651
PD1 O2 O O2 0.000 -1.922 -2.169 -6.266
PD1 C23 C CH3 0.000 -1.976 -1.910 -7.670
PD1 H233 H H 0.000 -2.987 -1.854 -7.981
PD1 H232 H H 0.000 -1.492 -0.991 -7.878
PD1 H231 H H 0.000 -1.488 -2.691 -8.193
PD1 C19 C CR16 0.000 -3.102 -0.109 -6.408
PD1 H19 H H 0.000 -3.016 -0.130 -7.488
PD1 C18 C CR6 0.000 -3.753 0.945 -5.785
PD1 O1 O O2 0.000 -4.284 1.950 -6.530
PD1 C22 C CH3 0.000 -4.010 1.639 -7.897
PD1 H223 H H 0.000 -2.963 1.575 -8.043
PD1 H222 H H 0.000 -4.458 0.711 -8.145
PD1 H221 H H 0.000 -4.407 2.399 -8.519
PD1 C17 C CR16 0.000 -3.864 0.973 -4.404
PD1 H17 H H 0.000 -4.373 1.797 -3.919
PD1 C13 C CR16 0.000 -4.685 -0.014 -1.561
PD1 H13 H H 0.000 -5.591 -0.022 -2.154
PD1 C11 C CR66 0.000 -4.738 0.011 -0.158
PD1 C10 C CR16 0.000 -5.958 0.029 0.539
PD1 H10 H H 0.000 -6.901 0.023 0.005
PD1 N3 N NRD6 0.000 -5.930 0.052 1.855
PD1 N5 N NRD6 0.000 -2.354 0.007 -0.044
PD1 C12 C CR66 0.000 -3.529 0.021 0.586
PD1 N4 N NRD6 0.000 -3.605 0.052 1.922
PD1 C9 C CR6 0.000 -4.779 0.061 2.524
PD1 N2 N NH1 0.000 -4.817 0.088 3.905
PD1 HN2 H H 0.000 -3.956 0.096 4.433
PD1 C8 C CH2 0.000 -6.104 0.104 4.603
PD1 H81 H H 0.000 -6.671 -0.791 4.340
PD1 H82 H H 0.000 -6.667 0.991 4.305
PD1 C7 C CH2 0.000 -5.865 0.133 6.114
PD1 H71 H H 0.000 -5.296 1.028 6.374
PD1 H72 H H 0.000 -5.301 -0.755 6.409
PD1 C6 C CH2 0.000 -7.209 0.150 6.844
PD1 H61 H H 0.000 -7.777 -0.745 6.580
PD1 H62 H H 0.000 -7.772 1.038 6.547
PD1 C5 C CH2 0.000 -6.971 0.178 8.355
PD1 H51 H H 0.000 -6.463 1.106 8.625
PD1 H52 H H 0.000 -6.348 -0.673 8.639
PD1 N1 N NT 0.000 -8.258 0.100 9.056
PD1 C4 C CH2 0.000 -7.985 0.371 10.474
PD1 H41 H H 0.000 -7.048 -0.111 10.762
PD1 H42 H H 0.000 -8.800 -0.026 11.083
PD1 C3 C CH3 0.000 -7.871 1.881 10.692
PD1 H33 H H 0.000 -7.101 2.273 10.077
PD1 H32 H H 0.000 -8.789 2.348 10.442
PD1 H31 H H 0.000 -7.642 2.078 11.708
PD1 C2 C CH2 0.000 -8.701 -1.297 8.971
PD1 H21A H H 0.000 -7.960 -1.943 9.446
PD1 H22 H H 0.000 -8.811 -1.581 7.922
PD1 C1 C CH3 0.000 -10.045 -1.450 9.686
PD1 H13A H H 0.000 -10.369 -2.458 9.626
PD1 H12 H H 0.000 -9.941 -1.175 10.705
PD1 H11 H H 0.000 -10.767 -0.823 9.227
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
PD1 O3 n/a C24 START
PD1 C24 O3 N6 .
PD1 N7 C24 C25 .
PD1 HN7 N7 . .
PD1 C25 N7 C26 .
PD1 C28 C25 H281 .
PD1 H283 C28 . .
PD1 H282 C28 . .
PD1 H281 C28 . .
PD1 C27 C25 H271 .
PD1 H273 C27 . .
PD1 H272 C27 . .
PD1 H271 C27 . .
PD1 C26 C25 H261 .
PD1 H263 C26 . .
PD1 H262 C26 . .
PD1 H261 C26 . .
PD1 N6 C24 C15 .
PD1 HN6 N6 . .
PD1 C15 N6 N5 .
PD1 C14 C15 C13 .
PD1 C16 C14 C21 .
PD1 C21 C16 C20 .
PD1 H21 C21 . .
PD1 C20 C21 C19 .
PD1 O2 C20 C23 .
PD1 C23 O2 H231 .
PD1 H233 C23 . .
PD1 H232 C23 . .
PD1 H231 C23 . .
PD1 C19 C20 C18 .
PD1 H19 C19 . .
PD1 C18 C19 C17 .
PD1 O1 C18 C22 .
PD1 C22 O1 H221 .
PD1 H223 C22 . .
PD1 H222 C22 . .
PD1 H221 C22 . .
PD1 C17 C18 H17 .
PD1 H17 C17 . .
PD1 C13 C14 C11 .
PD1 H13 C13 . .
PD1 C11 C13 C10 .
PD1 C10 C11 N3 .
PD1 H10 C10 . .
PD1 N3 C10 . .
PD1 N5 C15 C12 .
PD1 C12 N5 N4 .
PD1 N4 C12 C9 .
PD1 C9 N4 N2 .
PD1 N2 C9 C8 .
PD1 HN2 N2 . .
PD1 C8 N2 C7 .
PD1 H81 C8 . .
PD1 H82 C8 . .
PD1 C7 C8 C6 .
PD1 H71 C7 . .
PD1 H72 C7 . .
PD1 C6 C7 C5 .
PD1 H61 C6 . .
PD1 H62 C6 . .
PD1 C5 C6 N1 .
PD1 H51 C5 . .
PD1 H52 C5 . .
PD1 N1 C5 C2 .
PD1 C4 N1 C3 .
PD1 H41 C4 . .
PD1 H42 C4 . .
PD1 C3 C4 H31 .
PD1 H33 C3 . .
PD1 H32 C3 . .
PD1 H31 C3 . .
PD1 C2 N1 C1 .
PD1 H21A C2 . .
PD1 H22 C2 . .
PD1 C1 C2 H11 .
PD1 H13A C1 . .
PD1 H12 C1 . .
PD1 H11 C1 . END
PD1 C9 N3 . ADD
PD1 C11 C12 . ADD
PD1 C16 C17 . 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
PD1 C1 C2 single 1.513 0.020
PD1 H11 C1 single 1.059 0.020
PD1 H12 C1 single 1.059 0.020
PD1 H13A C1 single 1.059 0.020
PD1 C2 N1 single 1.469 0.020
PD1 H21A C2 single 1.092 0.020
PD1 H22 C2 single 1.092 0.020
PD1 C3 C4 single 1.513 0.020
PD1 H31 C3 single 1.059 0.020
PD1 H32 C3 single 1.059 0.020
PD1 H33 C3 single 1.059 0.020
PD1 C4 N1 single 1.469 0.020
PD1 H41 C4 single 1.092 0.020
PD1 H42 C4 single 1.092 0.020
PD1 C5 C6 single 1.524 0.020
PD1 N1 C5 single 1.469 0.020
PD1 H51 C5 single 1.092 0.020
PD1 H52 C5 single 1.092 0.020
PD1 C6 C7 single 1.524 0.020
PD1 H61 C6 single 1.092 0.020
PD1 H62 C6 single 1.092 0.020
PD1 C7 C8 single 1.524 0.020
PD1 H71 C7 single 1.092 0.020
PD1 H72 C7 single 1.092 0.020
PD1 C8 N2 single 1.450 0.020
PD1 H81 C8 single 1.092 0.020
PD1 H82 C8 single 1.092 0.020
PD1 N2 C9 single 1.350 0.020
PD1 C9 N3 double 1.350 0.020
PD1 C9 N4 single 1.350 0.020
PD1 C10 C11 double 1.390 0.020
PD1 N3 C10 single 1.337 0.020
PD1 H10 C10 single 1.083 0.020
PD1 C11 C12 single 1.490 0.020
PD1 C11 C13 single 1.390 0.020
PD1 N4 C12 double 1.350 0.020
PD1 C12 N5 single 1.350 0.020
PD1 C13 C14 double 1.390 0.020
PD1 H13 C13 single 1.083 0.020
PD1 C14 C15 single 1.487 0.020
PD1 C16 C14 single 1.487 0.020
PD1 N5 C15 double 1.350 0.020
PD1 C15 N6 single 1.350 0.020
PD1 C16 C17 double 1.390 0.020
PD1 C21 C16 single 1.390 0.020
PD1 C17 C18 single 1.390 0.020
PD1 H17 C17 single 1.083 0.020
PD1 C18 C19 double 1.390 0.020
PD1 O1 C18 single 1.370 0.020
PD1 C19 C20 single 1.390 0.020
PD1 H19 C19 single 1.083 0.020
PD1 C20 C21 double 1.390 0.020
PD1 O2 C20 single 1.370 0.020
PD1 H21 C21 single 1.083 0.020
PD1 C22 O1 single 1.426 0.020
PD1 H221 C22 single 1.059 0.020
PD1 H222 C22 single 1.059 0.020
PD1 H223 C22 single 1.059 0.020
PD1 C23 O2 single 1.426 0.020
PD1 H231 C23 single 1.059 0.020
PD1 H232 C23 single 1.059 0.020
PD1 H233 C23 single 1.059 0.020
PD1 N6 C24 single 1.330 0.020
PD1 N7 C24 single 1.330 0.020
PD1 C24 O3 double 1.220 0.020
PD1 C26 C25 single 1.524 0.020
PD1 C27 C25 single 1.524 0.020
PD1 C28 C25 single 1.524 0.020
PD1 C25 N7 single 1.450 0.020
PD1 H261 C26 single 1.059 0.020
PD1 H262 C26 single 1.059 0.020
PD1 H263 C26 single 1.059 0.020
PD1 H271 C27 single 1.059 0.020
PD1 H272 C27 single 1.059 0.020
PD1 H273 C27 single 1.059 0.020
PD1 H281 C28 single 1.059 0.020
PD1 H282 C28 single 1.059 0.020
PD1 H283 C28 single 1.059 0.020
PD1 HN2 N2 single 1.010 0.020
PD1 HN6 N6 single 1.010 0.020
PD1 HN7 N7 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
PD1 O3 C24 N7 123.000 3.000
PD1 O3 C24 N6 123.000 3.000
PD1 N7 C24 N6 120.000 3.000
PD1 C24 N7 HN7 120.000 3.000
PD1 C24 N7 C25 121.500 3.000
PD1 HN7 N7 C25 118.500 3.000
PD1 N7 C25 C28 110.000 3.000
PD1 N7 C25 C27 110.000 3.000
PD1 N7 C25 C26 110.000 3.000
PD1 C28 C25 C27 111.000 3.000
PD1 C28 C25 C26 111.000 3.000
PD1 C27 C25 C26 111.000 3.000
PD1 C25 C28 H283 109.470 3.000
PD1 C25 C28 H282 109.470 3.000
PD1 C25 C28 H281 109.470 3.000
PD1 H283 C28 H282 109.470 3.000
PD1 H283 C28 H281 109.470 3.000
PD1 H282 C28 H281 109.470 3.000
PD1 C25 C27 H273 109.470 3.000
PD1 C25 C27 H272 109.470 3.000
PD1 C25 C27 H271 109.470 3.000
PD1 H273 C27 H272 109.470 3.000
PD1 H273 C27 H271 109.470 3.000
PD1 H272 C27 H271 109.470 3.000
PD1 C25 C26 H263 109.470 3.000
PD1 C25 C26 H262 109.470 3.000
PD1 C25 C26 H261 109.470 3.000
PD1 H263 C26 H262 109.470 3.000
PD1 H263 C26 H261 109.470 3.000
PD1 H262 C26 H261 109.470 3.000
PD1 C24 N6 HN6 120.000 3.000
PD1 C24 N6 C15 120.000 3.000
PD1 HN6 N6 C15 120.000 3.000
PD1 N6 C15 C14 120.000 3.000
PD1 N6 C15 N5 120.000 3.000
PD1 C14 C15 N5 120.000 3.000
PD1 C15 C14 C16 120.000 3.000
PD1 C15 C14 C13 120.000 3.000
PD1 C16 C14 C13 120.000 3.000
PD1 C14 C16 C21 120.000 3.000
PD1 C14 C16 C17 120.000 3.000
PD1 C21 C16 C17 120.000 3.000
PD1 C16 C21 H21 120.000 3.000
PD1 C16 C21 C20 120.000 3.000
PD1 H21 C21 C20 120.000 3.000
PD1 C21 C20 O2 120.000 3.000
PD1 C21 C20 C19 120.000 3.000
PD1 O2 C20 C19 120.000 3.000
PD1 C20 O2 C23 120.000 3.000
PD1 O2 C23 H233 109.470 3.000
PD1 O2 C23 H232 109.470 3.000
PD1 O2 C23 H231 109.470 3.000
PD1 H233 C23 H232 109.470 3.000
PD1 H233 C23 H231 109.470 3.000
PD1 H232 C23 H231 109.470 3.000
PD1 C20 C19 H19 120.000 3.000
PD1 C20 C19 C18 120.000 3.000
PD1 H19 C19 C18 120.000 3.000
PD1 C19 C18 O1 120.000 3.000
PD1 C19 C18 C17 120.000 3.000
PD1 O1 C18 C17 120.000 3.000
PD1 C18 O1 C22 120.000 3.000
PD1 O1 C22 H223 109.470 3.000
PD1 O1 C22 H222 109.470 3.000
PD1 O1 C22 H221 109.470 3.000
PD1 H223 C22 H222 109.470 3.000
PD1 H223 C22 H221 109.470 3.000
PD1 H222 C22 H221 109.470 3.000
PD1 C18 C17 H17 120.000 3.000
PD1 C18 C17 C16 120.000 3.000
PD1 H17 C17 C16 120.000 3.000
PD1 C14 C13 H13 120.000 3.000
PD1 C14 C13 C11 120.000 3.000
PD1 H13 C13 C11 120.000 3.000
PD1 C13 C11 C10 120.000 3.000
PD1 C13 C11 C12 120.000 3.000
PD1 C10 C11 C12 120.000 3.000
PD1 C11 C10 H10 120.000 3.000
PD1 C11 C10 N3 120.000 3.000
PD1 H10 C10 N3 120.000 3.000
PD1 C10 N3 C9 120.000 3.000
PD1 C15 N5 C12 120.000 3.000
PD1 N5 C12 N4 120.000 3.000
PD1 N5 C12 C11 120.000 3.000
PD1 N4 C12 C11 120.000 3.000
PD1 C12 N4 C9 120.000 3.000
PD1 N4 C9 N2 120.000 3.000
PD1 N4 C9 N3 120.000 3.000
PD1 N2 C9 N3 120.000 3.000
PD1 C9 N2 HN2 120.000 3.000
PD1 C9 N2 C8 120.000 3.000
PD1 HN2 N2 C8 118.500 3.000
PD1 N2 C8 H81 109.470 3.000
PD1 N2 C8 H82 109.470 3.000
PD1 N2 C8 C7 112.000 3.000
PD1 H81 C8 H82 107.900 3.000
PD1 H81 C8 C7 109.470 3.000
PD1 H82 C8 C7 109.470 3.000
PD1 C8 C7 H71 109.470 3.000
PD1 C8 C7 H72 109.470 3.000
PD1 C8 C7 C6 111.000 3.000
PD1 H71 C7 H72 107.900 3.000
PD1 H71 C7 C6 109.470 3.000
PD1 H72 C7 C6 109.470 3.000
PD1 C7 C6 H61 109.470 3.000
PD1 C7 C6 H62 109.470 3.000
PD1 C7 C6 C5 111.000 3.000
PD1 H61 C6 H62 107.900 3.000
PD1 H61 C6 C5 109.470 3.000
PD1 H62 C6 C5 109.470 3.000
PD1 C6 C5 H51 109.470 3.000
PD1 C6 C5 H52 109.470 3.000
PD1 C6 C5 N1 109.470 3.000
PD1 H51 C5 H52 107.900 3.000
PD1 H51 C5 N1 109.470 3.000
PD1 H52 C5 N1 109.470 3.000
PD1 C5 N1 C4 109.470 3.000
PD1 C5 N1 C2 109.470 3.000
PD1 C4 N1 C2 109.470 3.000
PD1 N1 C4 H41 109.470 3.000
PD1 N1 C4 H42 109.470 3.000
PD1 N1 C4 C3 109.500 3.000
PD1 H41 C4 H42 107.900 3.000
PD1 H41 C4 C3 109.470 3.000
PD1 H42 C4 C3 109.470 3.000
PD1 C4 C3 H33 109.470 3.000
PD1 C4 C3 H32 109.470 3.000
PD1 C4 C3 H31 109.470 3.000
PD1 H33 C3 H32 109.470 3.000
PD1 H33 C3 H31 109.470 3.000
PD1 H32 C3 H31 109.470 3.000
PD1 N1 C2 H21A 109.470 3.000
PD1 N1 C2 H22 109.470 3.000
PD1 N1 C2 C1 109.500 3.000
PD1 H21A C2 H22 107.900 3.000
PD1 H21A C2 C1 109.470 3.000
PD1 H22 C2 C1 109.470 3.000
PD1 C2 C1 H13A 109.470 3.000
PD1 C2 C1 H12 109.470 3.000
PD1 C2 C1 H11 109.470 3.000
PD1 H13A C1 H12 109.470 3.000
PD1 H13A C1 H11 109.470 3.000
PD1 H12 C1 H11 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
PD1 CONST_1 O3 C24 N7 C25 0.000 0.000 0
PD1 var_1 C24 N7 C25 C26 -179.979 20.000 1
PD1 var_2 N7 C25 C28 H281 60.016 20.000 1
PD1 var_3 N7 C25 C27 H271 -59.996 20.000 1
PD1 var_4 N7 C25 C26 H261 -179.999 20.000 1
PD1 CONST_2 O3 C24 N6 C15 0.000 0.000 0
PD1 var_5 C24 N6 C15 N5 -0.060 20.000 1
PD1 CONST_3 N6 C15 C14 C13 180.000 0.000 0
PD1 CONST_4 C15 C14 C16 C21 0.000 0.000 0
PD1 CONST_5 C14 C16 C17 C18 180.000 0.000 0
PD1 CONST_6 C14 C16 C21 C20 180.000 0.000 0
PD1 CONST_7 C16 C21 C20 C19 0.000 0.000 0
PD1 var_6 C21 C20 O2 C23 -179.709 20.000 1
PD1 var_7 C20 O2 C23 H231 179.999 20.000 1
PD1 CONST_8 C21 C20 C19 C18 0.000 0.000 0
PD1 CONST_9 C20 C19 C18 C17 0.000 0.000 0
PD1 var_8 C19 C18 O1 C22 -0.027 20.000 1
PD1 var_9 C18 O1 C22 H221 -179.960 20.000 1
PD1 CONST_10 C19 C18 C17 C16 0.000 0.000 0
PD1 CONST_11 C15 C14 C13 C11 0.000 0.000 0
PD1 CONST_12 C14 C13 C11 C10 180.000 0.000 0
PD1 CONST_13 C13 C11 C12 N5 0.000 0.000 0
PD1 CONST_14 C13 C11 C10 N3 180.000 0.000 0
PD1 CONST_15 C11 C10 N3 C9 0.000 0.000 0
PD1 CONST_16 N6 C15 N5 C12 180.000 0.000 0
PD1 CONST_17 C15 N5 C12 N4 180.000 0.000 0
PD1 CONST_18 N5 C12 N4 C9 180.000 0.000 0
PD1 CONST_19 C12 N4 C9 N2 180.000 0.000 0
PD1 CONST_20 N4 C9 N3 C10 0.000 0.000 0
PD1 var_10 N4 C9 N2 C8 179.730 20.000 1
PD1 var_11 C9 N2 C8 C7 179.992 20.000 3
PD1 var_12 N2 C8 C7 C6 179.978 20.000 3
PD1 var_13 C8 C7 C6 C5 179.960 20.000 3
PD1 var_14 C7 C6 C5 N1 -176.079 20.000 3
PD1 var_15 C6 C5 N1 C2 76.065 20.000 1
PD1 var_16 C5 N1 C4 C3 80.714 20.000 1
PD1 var_17 N1 C4 C3 H31 -178.158 20.000 3
PD1 var_18 C5 N1 C2 C1 -179.978 20.000 1
PD1 var_19 N1 C2 C1 H11 59.995 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
PD1 chir_01 C25 C26 C27 C28 positiv
PD1 chir_02 N1 C2 C4 C5 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
PD1 plan-1 C9 0.020
PD1 plan-1 N2 0.020
PD1 plan-1 N3 0.020
PD1 plan-1 N4 0.020
PD1 plan-1 C10 0.020
PD1 plan-1 C11 0.020
PD1 plan-1 H10 0.020
PD1 plan-1 C12 0.020
PD1 plan-1 C13 0.020
PD1 plan-1 C14 0.020
PD1 plan-1 C15 0.020
PD1 plan-1 N5 0.020
PD1 plan-1 H13 0.020
PD1 plan-1 C16 0.020
PD1 plan-1 N6 0.020
PD1 plan-1 HN2 0.020
PD1 plan-1 HN6 0.020
PD1 plan-2 C16 0.020
PD1 plan-2 C14 0.020
PD1 plan-2 C17 0.020
PD1 plan-2 C21 0.020
PD1 plan-2 C18 0.020
PD1 plan-2 C19 0.020
PD1 plan-2 C20 0.020
PD1 plan-2 H17 0.020
PD1 plan-2 O1 0.020
PD1 plan-2 H19 0.020
PD1 plan-2 O2 0.020
PD1 plan-2 H21 0.020
PD1 plan-3 C24 0.020
PD1 plan-3 N6 0.020
PD1 plan-3 N7 0.020
PD1 plan-3 O3 0.020
PD1 plan-3 HN6 0.020
PD1 plan-3 HN7 0.020
PD1 plan-4 N2 0.020
PD1 plan-4 C8 0.020
PD1 plan-4 C9 0.020
PD1 plan-4 HN2 0.020
PD1 plan-5 N6 0.020
PD1 plan-5 C15 0.020
PD1 plan-5 C24 0.020
PD1 plan-5 HN6 0.020
PD1 plan-6 N7 0.020
PD1 plan-6 C24 0.020
PD1 plan-6 C25 0.020
PD1 plan-6 HN7 0.020
# ------------------------------------------------------
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