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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
74A 74A '"N'-{(1S,2S)-1-(3,5-difluorobenzyl)-' non-polymer 87 45 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_74A
#
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
74A O3 O O 0.000 0.000 0.000 0.000
74A C4 C C 0.000 -0.470 -0.916 -0.647
74A C7 C CR6 0.000 0.420 -1.942 -1.231
74A C10 C CR16 0.000 1.798 -1.862 -1.039
74A H10 H H 0.000 2.221 -1.048 -0.462
74A C14 C CR16 0.000 -0.119 -2.994 -1.974
74A H14 H H 0.000 -1.190 -3.060 -2.120
74A C19 C CR6 0.000 0.712 -3.950 -2.525
74A C28 C CH3 0.000 0.124 -5.079 -3.333
74A H28B H H 0.000 -0.765 -4.750 -3.804
74A H28A H H 0.000 0.821 -5.386 -4.069
74A H28 H H 0.000 -0.096 -5.894 -2.693
74A C13 C CR16 0.000 2.078 -3.876 -2.339
74A H13 H H 0.000 2.724 -4.628 -2.775
74A C2 C CR6 0.000 2.629 -2.833 -1.592
74A C3 C C 0.000 4.092 -2.755 -1.394
74A N4 N N 0.000 4.818 -3.886 -1.283
74A C25 C CH2 0.000 4.147 -5.187 -1.263
74A H25 H H 0.000 3.084 -5.045 -1.061
74A H25A H H 0.000 4.585 -5.810 -0.479
74A C30 C CH2 0.000 4.323 -5.873 -2.619
74A H30 H H 0.000 5.380 -6.100 -2.777
74A H30A H H 0.000 3.972 -5.208 -3.410
74A C32 C CH3 0.000 3.512 -7.170 -2.645
74A H32B H H 0.000 2.486 -6.953 -2.491
74A H32A H H 0.000 3.632 -7.647 -3.584
74A H32 H H 0.000 3.851 -7.818 -1.877
74A C24 C CH2 0.000 6.278 -3.812 -1.183
74A H24 H H 0.000 6.635 -2.932 -1.721
74A H24A H H 0.000 6.718 -4.709 -1.622
74A C29 C CH2 0.000 6.683 -3.711 0.289
74A H29 H H 0.000 6.324 -4.591 0.826
74A H29A H H 0.000 6.240 -2.814 0.727
74A C31 C CH3 0.000 8.207 -3.633 0.395
74A H31B H H 0.000 8.639 -4.503 -0.030
74A H31A H H 0.000 8.558 -2.778 -0.125
74A H31 H H 0.000 8.492 -3.564 1.414
74A O2 O O 0.000 4.641 -1.672 -1.331
74A N2 N NH1 0.000 -1.803 -0.994 -0.834
74A HN2 H H 0.000 -2.194 -1.754 -1.372
74A C6 C CH1 0.000 -2.685 0.022 -0.256
74A H6 H H 0.000 -2.281 0.350 0.713
74A C12 C CH2 0.000 -2.771 1.220 -1.203
74A H12 H H 0.000 -3.498 1.938 -0.816
74A H12A H H 0.000 -3.088 0.880 -2.191
74A C11 C CR6 0.000 -1.419 1.878 -1.306
74A C21 C CR16 0.000 -1.076 2.894 -0.434
74A H21 H H 0.000 -1.779 3.217 0.324
74A C18 C CR6 0.000 0.166 3.499 -0.529
74A C16 C CR16 0.000 1.065 3.085 -1.497
74A H16 H H 0.000 2.038 3.555 -1.569
74A F2 F F 0.000 0.502 4.488 0.328
74A C20 C CR16 0.000 -0.524 1.469 -2.277
74A H20 H H 0.000 -0.795 0.676 -2.963
74A C17 C CR6 0.000 0.718 2.071 -2.373
74A F1 F F 0.000 1.592 1.671 -3.324
74A C8 C CH1 0.000 -4.081 -0.569 -0.052
74A H8 H H 0.000 -4.007 -1.482 0.555
74A O4 O OH1 0.000 -4.652 -0.887 -1.323
74A HO4 H H 0.000 -4.717 -0.083 -1.857
74A C5 C CH1 0.000 -4.967 0.451 0.665
74A H5 H H 0.000 -5.045 1.363 0.057
74A C9 C CH2 0.000 -6.363 -0.148 0.870
74A H9 H H 0.000 -6.284 -1.109 1.382
74A H9A H H 0.000 -6.852 -0.291 -0.096
74A N1 N N 0.000 -7.155 0.782 1.690
74A C22 C CH2 0.000 -6.572 1.270 2.948
74A H22 H H 0.000 -6.506 0.453 3.670
74A H22A H H 0.000 -7.192 2.069 3.360
74A C23 C CH2 0.000 -5.167 1.810 2.657
74A H23 H H 0.000 -4.677 2.076 3.596
74A H23A H H 0.000 -5.242 2.697 2.023
74A N3 N NH1 0.000 -4.382 0.778 1.967
74A HN3 H H 0.000 -3.547 0.350 2.342
74A C1 C C 0.000 -8.380 1.181 1.295
74A O1 O O 0.000 -8.810 0.839 0.210
74A C15 C CR6 0.000 -9.203 2.029 2.183
74A C27 C CR16 0.000 -9.141 1.862 3.568
74A H27 H H 0.000 -8.490 1.110 3.995
74A C33 C CR16 0.000 -9.911 2.658 4.390
74A H33 H H 0.000 -9.864 2.530 5.464
74A C35 C CR16 0.000 -10.745 3.618 3.846
74A H35 H H 0.000 -11.345 4.242 4.497
74A C34 C CR16 0.000 -10.815 3.786 2.475
74A H34 H H 0.000 -11.472 4.537 2.055
74A C26 C CR16 0.000 -10.050 2.997 1.640
74A H26 H H 0.000 -10.106 3.128 0.566
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
74A O3 n/a C4 START
74A C4 O3 N2 .
74A C7 C4 C14 .
74A C10 C7 H10 .
74A H10 C10 . .
74A C14 C7 C19 .
74A H14 C14 . .
74A C19 C14 C13 .
74A C28 C19 H28 .
74A H28B C28 . .
74A H28A C28 . .
74A H28 C28 . .
74A C13 C19 C2 .
74A H13 C13 . .
74A C2 C13 C3 .
74A C3 C2 O2 .
74A N4 C3 C24 .
74A C25 N4 C30 .
74A H25 C25 . .
74A H25A C25 . .
74A C30 C25 C32 .
74A H30 C30 . .
74A H30A C30 . .
74A C32 C30 H32 .
74A H32B C32 . .
74A H32A C32 . .
74A H32 C32 . .
74A C24 N4 C29 .
74A H24 C24 . .
74A H24A C24 . .
74A C29 C24 C31 .
74A H29 C29 . .
74A H29A C29 . .
74A C31 C29 H31 .
74A H31B C31 . .
74A H31A C31 . .
74A H31 C31 . .
74A O2 C3 . .
74A N2 C4 C6 .
74A HN2 N2 . .
74A C6 N2 C8 .
74A H6 C6 . .
74A C12 C6 C11 .
74A H12 C12 . .
74A H12A C12 . .
74A C11 C12 C20 .
74A C21 C11 C18 .
74A H21 C21 . .
74A C18 C21 F2 .
74A C16 C18 H16 .
74A H16 C16 . .
74A F2 C18 . .
74A C20 C11 C17 .
74A H20 C20 . .
74A C17 C20 F1 .
74A F1 C17 . .
74A C8 C6 C5 .
74A H8 C8 . .
74A O4 C8 HO4 .
74A HO4 O4 . .
74A C5 C8 C9 .
74A H5 C5 . .
74A C9 C5 N1 .
74A H9 C9 . .
74A H9A C9 . .
74A N1 C9 C1 .
74A C22 N1 C23 .
74A H22 C22 . .
74A H22A C22 . .
74A C23 C22 N3 .
74A H23 C23 . .
74A H23A C23 . .
74A N3 C23 HN3 .
74A HN3 N3 . .
74A C1 N1 C15 .
74A O1 C1 . .
74A C15 C1 C27 .
74A C27 C15 C33 .
74A H27 C27 . .
74A C33 C27 C35 .
74A H33 C33 . .
74A C35 C33 C34 .
74A H35 C35 . .
74A C34 C35 C26 .
74A H34 C34 . .
74A C26 C34 H26 .
74A H26 C26 . END
74A C2 C10 . ADD
74A N3 C5 . ADD
74A C15 C26 . ADD
74A 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
74A C1 N1 single 1.330 0.020
74A O1 C1 double 1.220 0.020
74A C15 C1 single 1.500 0.020
74A F1 C17 single 1.345 0.020
74A N1 C9 single 1.455 0.020
74A C22 N1 single 1.455 0.020
74A C3 C2 single 1.500 0.020
74A C2 C10 double 1.390 0.020
74A C2 C13 single 1.390 0.020
74A F2 C18 single 1.345 0.020
74A N2 C4 single 1.330 0.020
74A C6 N2 single 1.450 0.020
74A O2 C3 double 1.220 0.020
74A N4 C3 single 1.330 0.020
74A N3 C5 single 1.450 0.020
74A N3 C23 single 1.450 0.020
74A C4 O3 double 1.220 0.020
74A C7 C4 single 1.500 0.020
74A C24 N4 single 1.455 0.020
74A C25 N4 single 1.455 0.020
74A O4 C8 single 1.432 0.020
74A C5 C8 single 1.524 0.020
74A C9 C5 single 1.524 0.020
74A C8 C6 single 1.524 0.020
74A C12 C6 single 1.524 0.020
74A C10 C7 single 1.390 0.020
74A C14 C7 double 1.390 0.020
74A C11 C12 single 1.511 0.020
74A C20 C11 double 1.390 0.020
74A C21 C11 single 1.390 0.020
74A C13 C19 double 1.390 0.020
74A C19 C14 single 1.390 0.020
74A C15 C26 double 1.390 0.020
74A C27 C15 single 1.390 0.020
74A C16 C17 double 1.390 0.020
74A C16 C18 single 1.390 0.020
74A C17 C20 single 1.390 0.020
74A C18 C21 double 1.390 0.020
74A C28 C19 single 1.506 0.020
74A C23 C22 single 1.524 0.020
74A C29 C24 single 1.524 0.020
74A C30 C25 single 1.524 0.020
74A C26 C34 single 1.390 0.020
74A C33 C27 double 1.390 0.020
74A C31 C29 single 1.513 0.020
74A C32 C30 single 1.513 0.020
74A C35 C33 single 1.390 0.020
74A C34 C35 double 1.390 0.020
74A HN2 N2 single 1.010 0.020
74A HN3 N3 single 1.010 0.020
74A HO4 O4 single 0.967 0.020
74A H5 C5 single 1.099 0.020
74A H6 C6 single 1.099 0.020
74A H8 C8 single 1.099 0.020
74A H9 C9 single 1.092 0.020
74A H9A C9 single 1.092 0.020
74A H10 C10 single 1.083 0.020
74A H12 C12 single 1.092 0.020
74A H12A C12 single 1.092 0.020
74A H13 C13 single 1.083 0.020
74A H14 C14 single 1.083 0.020
74A H16 C16 single 1.083 0.020
74A H20 C20 single 1.083 0.020
74A H21 C21 single 1.083 0.020
74A H22 C22 single 1.092 0.020
74A H22A C22 single 1.092 0.020
74A H23 C23 single 1.092 0.020
74A H23A C23 single 1.092 0.020
74A H24 C24 single 1.092 0.020
74A H24A C24 single 1.092 0.020
74A H25 C25 single 1.092 0.020
74A H25A C25 single 1.092 0.020
74A H26 C26 single 1.083 0.020
74A H27 C27 single 1.083 0.020
74A H28 C28 single 1.059 0.020
74A H28A C28 single 1.059 0.020
74A H28B C28 single 1.059 0.020
74A H29 C29 single 1.092 0.020
74A H29A C29 single 1.092 0.020
74A H30 C30 single 1.092 0.020
74A H30A C30 single 1.092 0.020
74A H31 C31 single 1.059 0.020
74A H31A C31 single 1.059 0.020
74A H31B C31 single 1.059 0.020
74A H32 C32 single 1.059 0.020
74A H32A C32 single 1.059 0.020
74A H32B C32 single 1.059 0.020
74A H33 C33 single 1.083 0.020
74A H34 C34 single 1.083 0.020
74A H35 C35 single 1.083 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
74A O3 C4 C7 120.500 3.000
74A O3 C4 N2 123.000 3.000
74A C7 C4 N2 120.000 3.000
74A C4 C7 C10 120.000 3.000
74A C4 C7 C14 120.000 3.000
74A C10 C7 C14 120.000 3.000
74A C7 C10 H10 120.000 3.000
74A C7 C10 C2 120.000 3.000
74A H10 C10 C2 120.000 3.000
74A C7 C14 H14 120.000 3.000
74A C7 C14 C19 120.000 3.000
74A H14 C14 C19 120.000 3.000
74A C14 C19 C28 120.000 3.000
74A C14 C19 C13 120.000 3.000
74A C28 C19 C13 120.000 3.000
74A C19 C28 H28B 109.470 3.000
74A C19 C28 H28A 109.470 3.000
74A C19 C28 H28 109.470 3.000
74A H28B C28 H28A 109.470 3.000
74A H28B C28 H28 109.470 3.000
74A H28A C28 H28 109.470 3.000
74A C19 C13 H13 120.000 3.000
74A C19 C13 C2 120.000 3.000
74A H13 C13 C2 120.000 3.000
74A C13 C2 C3 120.000 3.000
74A C13 C2 C10 120.000 3.000
74A C3 C2 C10 120.000 3.000
74A C2 C3 N4 120.000 3.000
74A C2 C3 O2 120.500 3.000
74A N4 C3 O2 123.000 3.000
74A C3 N4 C25 127.000 3.000
74A C3 N4 C24 127.000 3.000
74A C25 N4 C24 120.000 3.000
74A N4 C25 H25 109.470 3.000
74A N4 C25 H25A 109.470 3.000
74A N4 C25 C30 105.000 3.000
74A H25 C25 H25A 107.900 3.000
74A H25 C25 C30 109.470 3.000
74A H25A C25 C30 109.470 3.000
74A C25 C30 H30 109.470 3.000
74A C25 C30 H30A 109.470 3.000
74A C25 C30 C32 111.000 3.000
74A H30 C30 H30A 107.900 3.000
74A H30 C30 C32 109.470 3.000
74A H30A C30 C32 109.470 3.000
74A C30 C32 H32B 109.470 3.000
74A C30 C32 H32A 109.470 3.000
74A C30 C32 H32 109.470 3.000
74A H32B C32 H32A 109.470 3.000
74A H32B C32 H32 109.470 3.000
74A H32A C32 H32 109.470 3.000
74A N4 C24 H24 109.470 3.000
74A N4 C24 H24A 109.470 3.000
74A N4 C24 C29 105.000 3.000
74A H24 C24 H24A 107.900 3.000
74A H24 C24 C29 109.470 3.000
74A H24A C24 C29 109.470 3.000
74A C24 C29 H29 109.470 3.000
74A C24 C29 H29A 109.470 3.000
74A C24 C29 C31 111.000 3.000
74A H29 C29 H29A 107.900 3.000
74A H29 C29 C31 109.470 3.000
74A H29A C29 C31 109.470 3.000
74A C29 C31 H31B 109.470 3.000
74A C29 C31 H31A 109.470 3.000
74A C29 C31 H31 109.470 3.000
74A H31B C31 H31A 109.470 3.000
74A H31B C31 H31 109.470 3.000
74A H31A C31 H31 109.470 3.000
74A C4 N2 HN2 120.000 3.000
74A C4 N2 C6 121.500 3.000
74A HN2 N2 C6 118.500 3.000
74A N2 C6 H6 108.550 3.000
74A N2 C6 C12 110.000 3.000
74A N2 C6 C8 110.000 3.000
74A H6 C6 C12 108.340 3.000
74A H6 C6 C8 108.340 3.000
74A C12 C6 C8 111.000 3.000
74A C6 C12 H12 109.470 3.000
74A C6 C12 H12A 109.470 3.000
74A C6 C12 C11 109.470 3.000
74A H12 C12 H12A 107.900 3.000
74A H12 C12 C11 109.470 3.000
74A H12A C12 C11 109.470 3.000
74A C12 C11 C21 120.000 3.000
74A C12 C11 C20 120.000 3.000
74A C21 C11 C20 120.000 3.000
74A C11 C21 H21 120.000 3.000
74A C11 C21 C18 120.000 3.000
74A H21 C21 C18 120.000 3.000
74A C21 C18 C16 120.000 3.000
74A C21 C18 F2 120.000 3.000
74A C16 C18 F2 120.000 3.000
74A C18 C16 H16 120.000 3.000
74A C18 C16 C17 120.000 3.000
74A H16 C16 C17 120.000 3.000
74A C11 C20 H20 120.000 3.000
74A C11 C20 C17 120.000 3.000
74A H20 C20 C17 120.000 3.000
74A C20 C17 F1 120.000 3.000
74A C20 C17 C16 120.000 3.000
74A F1 C17 C16 120.000 3.000
74A C6 C8 H8 108.340 3.000
74A C6 C8 O4 109.470 3.000
74A C6 C8 C5 111.000 3.000
74A H8 C8 O4 109.470 3.000
74A H8 C8 C5 108.340 3.000
74A O4 C8 C5 109.470 3.000
74A C8 O4 HO4 109.470 3.000
74A C8 C5 H5 108.340 3.000
74A C8 C5 C9 111.000 3.000
74A C8 C5 N3 110.000 3.000
74A H5 C5 C9 108.340 3.000
74A H5 C5 N3 108.550 3.000
74A C9 C5 N3 110.000 3.000
74A C5 C9 H9 109.470 3.000
74A C5 C9 H9A 109.470 3.000
74A C5 C9 N1 105.000 3.000
74A H9 C9 H9A 107.900 3.000
74A H9 C9 N1 109.470 3.000
74A H9A C9 N1 109.470 3.000
74A C9 N1 C22 120.000 3.000
74A C9 N1 C1 127.000 3.000
74A C22 N1 C1 127.000 3.000
74A N1 C22 H22 109.470 3.000
74A N1 C22 H22A 109.470 3.000
74A N1 C22 C23 105.000 3.000
74A H22 C22 H22A 107.900 3.000
74A H22 C22 C23 109.470 3.000
74A H22A C22 C23 109.470 3.000
74A C22 C23 H23 109.470 3.000
74A C22 C23 H23A 109.470 3.000
74A C22 C23 N3 112.000 3.000
74A H23 C23 H23A 107.900 3.000
74A H23 C23 N3 109.470 3.000
74A H23A C23 N3 109.470 3.000
74A C23 N3 HN3 118.500 3.000
74A C23 N3 C5 120.000 3.000
74A HN3 N3 C5 118.500 3.000
74A N1 C1 O1 123.000 3.000
74A N1 C1 C15 120.000 3.000
74A O1 C1 C15 120.500 3.000
74A C1 C15 C27 120.000 3.000
74A C1 C15 C26 120.000 3.000
74A C27 C15 C26 120.000 3.000
74A C15 C27 H27 120.000 3.000
74A C15 C27 C33 120.000 3.000
74A H27 C27 C33 120.000 3.000
74A C27 C33 H33 120.000 3.000
74A C27 C33 C35 120.000 3.000
74A H33 C33 C35 120.000 3.000
74A C33 C35 H35 120.000 3.000
74A C33 C35 C34 120.000 3.000
74A H35 C35 C34 120.000 3.000
74A C35 C34 H34 120.000 3.000
74A C35 C34 C26 120.000 3.000
74A H34 C34 C26 120.000 3.000
74A C34 C26 H26 120.000 3.000
74A C34 C26 C15 120.000 3.000
74A H26 C26 C15 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
74A var_1 O3 C4 C7 C14 -179.976 20.000 1
74A CONST_1 C4 C7 C10 C2 180.000 0.000 0
74A CONST_2 C4 C7 C14 C19 180.000 0.000 0
74A CONST_3 C7 C14 C19 C13 0.000 0.000 0
74A var_2 C14 C19 C28 H28 -90.087 20.000 1
74A CONST_4 C14 C19 C13 C2 0.000 0.000 0
74A CONST_5 C19 C13 C2 C3 180.000 0.000 0
74A CONST_6 C13 C2 C10 C7 0.000 0.000 0
74A var_3 C13 C2 C3 O2 145.887 20.000 1
74A CONST_7 C2 C3 N4 C24 180.000 0.000 0
74A var_4 C3 N4 C25 C30 104.030 20.000 1
74A var_5 N4 C25 C30 C32 -174.642 20.000 3
74A var_6 C25 C30 C32 H32 -60.011 20.000 3
74A var_7 C3 N4 C24 C29 90.006 20.000 1
74A var_8 N4 C24 C29 C31 -179.992 20.000 3
74A var_9 C24 C29 C31 H31 -179.952 20.000 3
74A CONST_8 O3 C4 N2 C6 0.000 0.000 0
74A var_10 C4 N2 C6 C8 -154.941 20.000 3
74A var_11 N2 C6 C12 C11 -64.999 20.000 3
74A var_12 C6 C12 C11 C20 89.968 20.000 2
74A CONST_9 C12 C11 C21 C18 180.000 0.000 0
74A CONST_10 C11 C21 C18 F2 180.000 0.000 0
74A CONST_11 C21 C18 C16 C17 0.000 0.000 0
74A CONST_12 C18 C16 C17 C20 0.000 0.000 0
74A CONST_13 C12 C11 C20 C17 180.000 0.000 0
74A CONST_14 C11 C20 C17 F1 180.000 0.000 0
74A var_13 N2 C6 C8 C5 175.000 20.000 3
74A var_14 C6 C8 O4 HO4 -60.022 20.000 1
74A var_15 C6 C8 C5 C9 -179.804 20.000 3
74A var_16 C8 C5 C9 N1 180.000 20.000 3
74A var_17 C5 C9 N1 C1 120.000 20.000 1
74A var_18 C9 N1 C22 C23 60.000 20.000 1
74A var_19 N1 C22 C23 N3 -60.000 20.000 3
74A var_20 C22 C23 N3 C5 60.000 20.000 3
74A var_21 C23 N3 C5 C8 180.000 20.000 3
74A CONST_15 C9 N1 C1 C15 180.000 0.000 0
74A var_22 N1 C1 C15 C27 -34.467 20.000 1
74A CONST_16 C1 C15 C26 C34 180.000 0.000 0
74A CONST_17 C1 C15 C27 C33 180.000 0.000 0
74A CONST_18 C15 C27 C33 C35 0.000 0.000 0
74A CONST_19 C27 C33 C35 C34 0.000 0.000 0
74A CONST_20 C33 C35 C34 C26 0.000 0.000 0
74A CONST_21 C35 C34 C26 C15 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
74A chir_01 C5 N3 C8 C9 negativ
74A chir_02 C6 N2 C8 C12 positiv
74A chir_03 C8 O4 C5 C6 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
74A plan-1 C1 0.020
74A plan-1 N1 0.020
74A plan-1 O1 0.020
74A plan-1 C15 0.020
74A plan-2 N1 0.020
74A plan-2 C1 0.020
74A plan-2 C9 0.020
74A plan-2 C22 0.020
74A plan-3 C2 0.020
74A plan-3 C3 0.020
74A plan-3 C10 0.020
74A plan-3 C13 0.020
74A plan-3 C7 0.020
74A plan-3 C14 0.020
74A plan-3 C19 0.020
74A plan-3 C4 0.020
74A plan-3 H10 0.020
74A plan-3 H13 0.020
74A plan-3 H14 0.020
74A plan-3 C28 0.020
74A plan-4 N2 0.020
74A plan-4 C4 0.020
74A plan-4 C6 0.020
74A plan-4 HN2 0.020
74A plan-5 C3 0.020
74A plan-5 C2 0.020
74A plan-5 O2 0.020
74A plan-5 N4 0.020
74A plan-6 N3 0.020
74A plan-6 C5 0.020
74A plan-6 C23 0.020
74A plan-6 HN3 0.020
74A plan-7 C4 0.020
74A plan-7 N2 0.020
74A plan-7 O3 0.020
74A plan-7 C7 0.020
74A plan-7 HN2 0.020
74A plan-8 N4 0.020
74A plan-8 C3 0.020
74A plan-8 C24 0.020
74A plan-8 C25 0.020
74A plan-9 C11 0.020
74A plan-9 C12 0.020
74A plan-9 C20 0.020
74A plan-9 C21 0.020
74A plan-9 C16 0.020
74A plan-9 C17 0.020
74A plan-9 C18 0.020
74A plan-9 H16 0.020
74A plan-9 F1 0.020
74A plan-9 F2 0.020
74A plan-9 H20 0.020
74A plan-9 H21 0.020
74A plan-10 C15 0.020
74A plan-10 C1 0.020
74A plan-10 C26 0.020
74A plan-10 C27 0.020
74A plan-10 C33 0.020
74A plan-10 C34 0.020
74A plan-10 C35 0.020
74A plan-10 H26 0.020
74A plan-10 H27 0.020
74A plan-10 H33 0.020
74A plan-10 H34 0.020
74A plan-10 H35 0.020
# ------------------------------------------------------
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