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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
A1A A1A '6-AMINO HEXANOIC ACID ' non-polymer 83 43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_A1A
#
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
A1A O46 O O 0.000 0.000 0.000 0.000
A1A C45 C C 0.000 -0.469 0.259 1.088
A1A C41 C CH1 0.000 0.227 -0.209 2.340
A1A H41 H H 0.000 -0.512 -0.634 3.034
A1A C42 C CH1 0.000 0.929 0.977 3.005
A1A H42 H H 0.000 1.510 0.622 3.868
A1A C44 C CH3 0.000 1.868 1.646 1.998
A1A H443 H H 0.000 2.535 0.924 1.603
A1A H442 H H 0.000 1.299 2.068 1.211
A1A H441 H H 0.000 2.421 2.409 2.482
A1A C43 C CH3 0.000 -0.116 1.989 3.476
A1A H433 H H 0.000 -0.841 1.498 4.072
A1A H432 H H 0.000 0.357 2.746 4.049
A1A H431 H H 0.000 -0.588 2.428 2.636
A1A N1 N NH1 0.000 1.218 -1.230 1.995
A1A H1 H H 0.000 1.672 -1.209 1.094
A1A C30 C C 0.000 1.524 -2.199 2.882
A1A O3 O O 0.000 0.978 -2.223 3.966
A1A O8 O O2 0.000 2.434 -3.139 2.565
A1A C7 C CH3 0.000 2.763 -4.182 3.519
A1A H7C3 H H 0.000 3.147 -3.747 4.408
A1A H7C2 H H 0.000 1.893 -4.741 3.754
A1A H7C1 H H 0.000 3.493 -4.831 3.105
A1A N47 N NH1 0.000 -1.614 0.963 1.177
A1A H47 H H 0.000 -1.584 1.972 1.219
A1A N24 N NT 0.000 -2.815 0.314 1.209
A1A C32 C CH2 0.000 -3.422 0.613 2.512
A1A H321 H H 0.000 -3.559 1.692 2.610
A1A H322 H H 0.000 -2.765 0.257 3.309
A1A C33 C CR6 0.000 -4.757 -0.076 2.616
A1A C38 C CR16 0.000 -4.836 -1.356 3.132
A1A H38 H H 0.000 -3.938 -1.863 3.463
A1A C37 C CR16 0.000 -6.061 -1.989 3.226
A1A H37 H H 0.000 -6.123 -2.993 3.630
A1A C36 C CR16 0.000 -7.208 -1.342 2.805
A1A H36 H H 0.000 -8.168 -1.838 2.878
A1A C35 C CR16 0.000 -7.129 -0.062 2.289
A1A H35 H H 0.000 -8.027 0.444 1.957
A1A C34 C CR16 0.000 -5.905 0.571 2.198
A1A H34 H H 0.000 -5.844 1.577 1.800
A1A C4 C CH2 0.000 -3.665 0.948 0.192
A1A H4C1 H H 0.000 -3.698 2.025 0.366
A1A H4C2 H H 0.000 -4.676 0.538 0.257
A1A C1 C CT 0.000 -3.090 0.671 -1.197
A1A O6 O OH1 0.000 -1.793 1.260 -1.302
A1A H6 H H 0.000 -1.849 2.202 -1.092
A1A C22 C CH2 0.000 -2.983 -0.839 -1.414
A1A H221 H H 0.000 -3.982 -1.279 -1.409
A1A H222 H H 0.000 -2.388 -1.280 -0.611
A1A C23 C CR6 0.000 -2.319 -1.110 -2.740
A1A C28 C CR16 0.000 -0.942 -1.106 -2.837
A1A H28 H H 0.000 -0.338 -0.907 -1.961
A1A C27 C CR16 0.000 -0.333 -1.356 -4.053
A1A H27 H H 0.000 0.747 -1.353 -4.128
A1A C26 C CR16 0.000 -1.104 -1.609 -5.172
A1A H26 H H 0.000 -0.627 -1.803 -6.125
A1A C25 C CR16 0.000 -2.483 -1.614 -5.074
A1A H25 H H 0.000 -3.087 -1.811 -5.951
A1A C24 C CR16 0.000 -3.091 -1.369 -3.857
A1A H24 H H 0.000 -4.171 -1.380 -3.780
A1A C10 C C 0.000 -3.997 1.266 -2.243
A1A O11 O O 0.000 -3.557 2.062 -3.046
A1A N12 N NH1 0.000 -5.296 0.913 -2.288
A1A H12 H H 0.000 -5.647 0.199 -1.666
A1A C51 C CH1 0.000 -6.200 1.565 -3.239
A1A H51 H H 0.000 -5.929 2.623 -3.360
A1A C59 C CH1 0.000 -7.662 1.438 -2.761
A1A H59 H H 0.000 -7.976 2.343 -2.222
A1A O60 O OH1 0.000 -7.831 0.278 -1.946
A1A H60 H H 0.000 -8.752 0.219 -1.659
A1A C58 C CH2 0.000 -8.434 1.298 -4.091
A1A H581 H H 0.000 -8.773 2.267 -4.462
A1A H582 H H 0.000 -9.291 0.629 -3.988
A1A C57 C CR6 0.000 -7.441 0.702 -5.065
A1A C56 C CR16 0.000 -7.645 0.075 -6.282
A1A H56 H H 0.000 -8.650 -0.045 -6.666
A1A C55 C CR16 0.000 -6.569 -0.397 -7.009
A1A H55 H H 0.000 -6.732 -0.887 -7.961
A1A C54 C CR16 0.000 -5.286 -0.245 -6.520
A1A H54 H H 0.000 -4.441 -0.615 -7.088
A1A C53 C CR16 0.000 -5.081 0.380 -5.305
A1A H53 H H 0.000 -4.074 0.499 -4.922
A1A C52 C CR6 0.000 -6.156 0.856 -4.575
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
A1A O46 n/a C45 START
A1A C45 O46 N47 .
A1A C41 C45 N1 .
A1A H41 C41 . .
A1A C42 C41 C43 .
A1A H42 C42 . .
A1A C44 C42 H441 .
A1A H443 C44 . .
A1A H442 C44 . .
A1A H441 C44 . .
A1A C43 C42 H431 .
A1A H433 C43 . .
A1A H432 C43 . .
A1A H431 C43 . .
A1A N1 C41 C30 .
A1A H1 N1 . .
A1A C30 N1 O8 .
A1A O3 C30 . .
A1A O8 C30 C7 .
A1A C7 O8 H7C1 .
A1A H7C3 C7 . .
A1A H7C2 C7 . .
A1A H7C1 C7 . .
A1A N47 C45 N24 .
A1A H47 N47 . .
A1A N24 N47 C4 .
A1A C32 N24 C33 .
A1A H321 C32 . .
A1A H322 C32 . .
A1A C33 C32 C38 .
A1A C38 C33 C37 .
A1A H38 C38 . .
A1A C37 C38 C36 .
A1A H37 C37 . .
A1A C36 C37 C35 .
A1A H36 C36 . .
A1A C35 C36 C34 .
A1A H35 C35 . .
A1A C34 C35 H34 .
A1A H34 C34 . .
A1A C4 N24 C1 .
A1A H4C1 C4 . .
A1A H4C2 C4 . .
A1A C1 C4 C10 .
A1A O6 C1 H6 .
A1A H6 O6 . .
A1A C22 C1 C23 .
A1A H221 C22 . .
A1A H222 C22 . .
A1A C23 C22 C28 .
A1A C28 C23 C27 .
A1A H28 C28 . .
A1A C27 C28 C26 .
A1A H27 C27 . .
A1A C26 C27 C25 .
A1A H26 C26 . .
A1A C25 C26 C24 .
A1A H25 C25 . .
A1A C24 C25 H24 .
A1A H24 C24 . .
A1A C10 C1 N12 .
A1A O11 C10 . .
A1A N12 C10 C51 .
A1A H12 N12 . .
A1A C51 N12 C59 .
A1A H51 C51 . .
A1A C59 C51 C58 .
A1A H59 C59 . .
A1A O60 C59 H60 .
A1A H60 O60 . .
A1A C58 C59 C57 .
A1A H581 C58 . .
A1A H582 C58 . .
A1A C57 C58 C56 .
A1A C56 C57 C55 .
A1A H56 C56 . .
A1A C55 C56 C54 .
A1A H55 C55 . .
A1A C54 C55 C53 .
A1A H54 C54 . .
A1A C53 C54 C52 .
A1A H53 C53 . .
A1A C52 C53 . END
A1A C23 C24 . ADD
A1A C33 C34 . ADD
A1A C51 C52 . ADD
A1A C52 C57 . 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
A1A C23 C24 double 1.390 0.020
A1A C28 C23 single 1.390 0.020
A1A C23 C22 single 1.511 0.020
A1A C24 C25 single 1.390 0.020
A1A H24 C24 single 1.083 0.020
A1A C25 C26 double 1.390 0.020
A1A H25 C25 single 1.083 0.020
A1A C26 C27 single 1.390 0.020
A1A H26 C26 single 1.083 0.020
A1A C27 C28 double 1.390 0.020
A1A H27 C27 single 1.083 0.020
A1A H28 C28 single 1.083 0.020
A1A C33 C34 double 1.390 0.020
A1A C38 C33 single 1.390 0.020
A1A C33 C32 single 1.511 0.020
A1A C34 C35 single 1.390 0.020
A1A H34 C34 single 1.083 0.020
A1A C35 C36 double 1.390 0.020
A1A H35 C35 single 1.083 0.020
A1A C36 C37 single 1.390 0.020
A1A H36 C36 single 1.083 0.020
A1A C37 C38 double 1.390 0.020
A1A H37 C37 single 1.083 0.020
A1A H38 C38 single 1.083 0.020
A1A C32 N24 single 1.469 0.020
A1A H321 C32 single 1.092 0.020
A1A H322 C32 single 1.092 0.020
A1A C7 O8 single 1.426 0.020
A1A H7C1 C7 single 1.059 0.020
A1A H7C2 C7 single 1.059 0.020
A1A H7C3 C7 single 1.059 0.020
A1A C1 C4 single 1.524 0.020
A1A C4 N24 single 1.469 0.020
A1A H4C1 C4 single 1.092 0.020
A1A H4C2 C4 single 1.092 0.020
A1A O3 C30 double 1.220 0.020
A1A C30 N1 single 1.330 0.020
A1A N1 C41 single 1.450 0.020
A1A H1 N1 single 1.010 0.020
A1A C22 C1 single 1.524 0.020
A1A H221 C22 single 1.092 0.020
A1A H222 C22 single 1.092 0.020
A1A O6 C1 single 1.432 0.020
A1A H6 O6 single 0.967 0.020
A1A O8 C30 single 1.454 0.020
A1A O11 C10 double 1.220 0.020
A1A N12 C10 single 1.330 0.020
A1A C10 C1 single 1.507 0.020
A1A C51 N12 single 1.450 0.020
A1A H12 N12 single 1.010 0.020
A1A C51 C52 single 1.480 0.020
A1A C59 C51 single 1.524 0.020
A1A H51 C51 single 1.099 0.020
A1A C52 C57 double 1.487 0.020
A1A C52 C53 single 1.390 0.020
A1A C56 C57 single 1.390 0.020
A1A C57 C58 single 1.511 0.020
A1A C53 C54 double 1.390 0.020
A1A H53 C53 single 1.083 0.020
A1A C54 C55 single 1.390 0.020
A1A H54 C54 single 1.083 0.020
A1A C55 C56 double 1.390 0.020
A1A H55 C55 single 1.083 0.020
A1A O60 C59 single 1.432 0.020
A1A C58 C59 single 1.524 0.020
A1A H59 C59 single 1.099 0.020
A1A H60 O60 single 0.967 0.020
A1A H56 C56 single 1.083 0.020
A1A H581 C58 single 1.092 0.020
A1A H582 C58 single 1.092 0.020
A1A C42 C41 single 1.524 0.020
A1A C41 C45 single 1.500 0.020
A1A H41 C41 single 1.099 0.020
A1A C43 C42 single 1.524 0.020
A1A C44 C42 single 1.524 0.020
A1A H42 C42 single 1.099 0.020
A1A H431 C43 single 1.059 0.020
A1A H432 C43 single 1.059 0.020
A1A H433 C43 single 1.059 0.020
A1A H441 C44 single 1.059 0.020
A1A H442 C44 single 1.059 0.020
A1A H443 C44 single 1.059 0.020
A1A C45 O46 double 1.220 0.020
A1A N47 C45 single 1.330 0.020
A1A N24 N47 single 1.410 0.020
A1A H47 N47 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
A1A O46 C45 C41 120.500 3.000
A1A O46 C45 N47 123.000 3.000
A1A C41 C45 N47 116.500 3.000
A1A C45 C41 H41 108.810 3.000
A1A C45 C41 C42 109.470 3.000
A1A C45 C41 N1 111.600 3.000
A1A H41 C41 C42 108.340 3.000
A1A H41 C41 N1 108.550 3.000
A1A C42 C41 N1 110.000 3.000
A1A C41 C42 H42 108.340 3.000
A1A C41 C42 C44 111.000 3.000
A1A C41 C42 C43 111.000 3.000
A1A H42 C42 C44 108.340 3.000
A1A H42 C42 C43 108.340 3.000
A1A C44 C42 C43 111.000 3.000
A1A C42 C44 H443 109.470 3.000
A1A C42 C44 H442 109.470 3.000
A1A C42 C44 H441 109.470 3.000
A1A H443 C44 H442 109.470 3.000
A1A H443 C44 H441 109.470 3.000
A1A H442 C44 H441 109.470 3.000
A1A C42 C43 H433 109.470 3.000
A1A C42 C43 H432 109.470 3.000
A1A C42 C43 H431 109.470 3.000
A1A H433 C43 H432 109.470 3.000
A1A H433 C43 H431 109.470 3.000
A1A H432 C43 H431 109.470 3.000
A1A C41 N1 H1 118.500 3.000
A1A C41 N1 C30 121.500 3.000
A1A H1 N1 C30 120.000 3.000
A1A N1 C30 O3 123.000 3.000
A1A N1 C30 O8 118.000 3.000
A1A O3 C30 O8 119.000 3.000
A1A C30 O8 C7 120.000 3.000
A1A O8 C7 H7C3 109.470 3.000
A1A O8 C7 H7C2 109.470 3.000
A1A O8 C7 H7C1 109.470 3.000
A1A H7C3 C7 H7C2 109.470 3.000
A1A H7C3 C7 H7C1 109.470 3.000
A1A H7C2 C7 H7C1 109.470 3.000
A1A C45 N47 H47 120.000 3.000
A1A C45 N47 N24 120.000 3.000
A1A H47 N47 N24 120.000 3.000
A1A N47 N24 C32 109.500 3.000
A1A N47 N24 C4 109.500 3.000
A1A C32 N24 C4 109.470 3.000
A1A N24 C32 H321 109.470 3.000
A1A N24 C32 H322 109.470 3.000
A1A N24 C32 C33 109.500 3.000
A1A H321 C32 H322 107.900 3.000
A1A H321 C32 C33 109.470 3.000
A1A H322 C32 C33 109.470 3.000
A1A C32 C33 C38 120.000 3.000
A1A C32 C33 C34 120.000 3.000
A1A C38 C33 C34 120.000 3.000
A1A C33 C38 H38 120.000 3.000
A1A C33 C38 C37 120.000 3.000
A1A H38 C38 C37 120.000 3.000
A1A C38 C37 H37 120.000 3.000
A1A C38 C37 C36 120.000 3.000
A1A H37 C37 C36 120.000 3.000
A1A C37 C36 H36 120.000 3.000
A1A C37 C36 C35 120.000 3.000
A1A H36 C36 C35 120.000 3.000
A1A C36 C35 H35 120.000 3.000
A1A C36 C35 C34 120.000 3.000
A1A H35 C35 C34 120.000 3.000
A1A C35 C34 H34 120.000 3.000
A1A C35 C34 C33 120.000 3.000
A1A H34 C34 C33 120.000 3.000
A1A N24 C4 H4C1 109.470 3.000
A1A N24 C4 H4C2 109.470 3.000
A1A N24 C4 C1 109.500 3.000
A1A H4C1 C4 H4C2 107.900 3.000
A1A H4C1 C4 C1 109.470 3.000
A1A H4C2 C4 C1 109.470 3.000
A1A C4 C1 O6 109.470 3.000
A1A C4 C1 C22 111.000 3.000
A1A C4 C1 C10 109.470 3.000
A1A O6 C1 C22 109.470 3.000
A1A O6 C1 C10 109.470 3.000
A1A C22 C1 C10 109.470 3.000
A1A C1 O6 H6 109.470 3.000
A1A C1 C22 H221 109.470 3.000
A1A C1 C22 H222 109.470 3.000
A1A C1 C22 C23 109.470 3.000
A1A H221 C22 H222 107.900 3.000
A1A H221 C22 C23 109.470 3.000
A1A H222 C22 C23 109.470 3.000
A1A C22 C23 C28 120.000 3.000
A1A C22 C23 C24 120.000 3.000
A1A C28 C23 C24 120.000 3.000
A1A C23 C28 H28 120.000 3.000
A1A C23 C28 C27 120.000 3.000
A1A H28 C28 C27 120.000 3.000
A1A C28 C27 H27 120.000 3.000
A1A C28 C27 C26 120.000 3.000
A1A H27 C27 C26 120.000 3.000
A1A C27 C26 H26 120.000 3.000
A1A C27 C26 C25 120.000 3.000
A1A H26 C26 C25 120.000 3.000
A1A C26 C25 H25 120.000 3.000
A1A C26 C25 C24 120.000 3.000
A1A H25 C25 C24 120.000 3.000
A1A C25 C24 H24 120.000 3.000
A1A C25 C24 C23 120.000 3.000
A1A H24 C24 C23 120.000 3.000
A1A C1 C10 O11 120.500 3.000
A1A C1 C10 N12 116.500 3.000
A1A O11 C10 N12 123.000 3.000
A1A C10 N12 H12 120.000 3.000
A1A C10 N12 C51 121.500 3.000
A1A H12 N12 C51 118.500 3.000
A1A N12 C51 H51 108.550 3.000
A1A N12 C51 C59 110.000 3.000
A1A N12 C51 C52 109.470 3.000
A1A H51 C51 C59 108.340 3.000
A1A H51 C51 C52 109.470 3.000
A1A C59 C51 C52 109.470 3.000
A1A C51 C59 H59 108.340 3.000
A1A C51 C59 O60 109.470 3.000
A1A C51 C59 C58 111.000 3.000
A1A H59 C59 O60 109.470 3.000
A1A H59 C59 C58 108.340 3.000
A1A O60 C59 C58 109.470 3.000
A1A C59 O60 H60 109.470 3.000
A1A C59 C58 H581 109.470 3.000
A1A C59 C58 H582 109.470 3.000
A1A C59 C58 C57 109.470 3.000
A1A H581 C58 H582 107.900 3.000
A1A H581 C58 C57 109.470 3.000
A1A H582 C58 C57 109.470 3.000
A1A C58 C57 C56 120.000 3.000
A1A C58 C57 C52 120.000 3.000
A1A C56 C57 C52 120.000 3.000
A1A C57 C56 H56 120.000 3.000
A1A C57 C56 C55 120.000 3.000
A1A H56 C56 C55 120.000 3.000
A1A C56 C55 H55 120.000 3.000
A1A C56 C55 C54 120.000 3.000
A1A H55 C55 C54 120.000 3.000
A1A C55 C54 H54 120.000 3.000
A1A C55 C54 C53 120.000 3.000
A1A H54 C54 C53 120.000 3.000
A1A C54 C53 H53 120.000 3.000
A1A C54 C53 C52 120.000 3.000
A1A H53 C53 C52 120.000 3.000
A1A C53 C52 C51 120.000 3.000
A1A C53 C52 C57 120.000 3.000
A1A C51 C52 C57 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
A1A var_1 O46 C45 C41 N1 -14.898 20.000 3
A1A var_2 C45 C41 C42 C43 64.971 20.000 3
A1A var_3 C41 C42 C44 H441 -174.745 20.000 3
A1A var_4 C41 C42 C43 H431 -67.475 20.000 3
A1A var_5 C45 C41 N1 C30 -150.027 20.000 3
A1A CONST_1 C41 N1 C30 O8 180.000 0.000 0
A1A var_6 N1 C30 O8 C7 -179.991 20.000 1
A1A var_7 C30 O8 C7 H7C1 179.968 20.000 1
A1A CONST_2 O46 C45 N47 N24 180.000 0.000 0
A1A var_8 C45 N47 N24 C4 -129.577 20.000 1
A1A var_9 N47 N24 C32 C33 179.991 20.000 1
A1A var_10 N24 C32 C33 C38 89.998 20.000 2
A1A CONST_3 C32 C33 C34 C35 180.000 0.000 0
A1A CONST_4 C32 C33 C38 C37 180.000 0.000 0
A1A CONST_5 C33 C38 C37 C36 0.000 0.000 0
A1A CONST_6 C38 C37 C36 C35 0.000 0.000 0
A1A CONST_7 C37 C36 C35 C34 0.000 0.000 0
A1A CONST_8 C36 C35 C34 C33 0.000 0.000 0
A1A var_11 N47 N24 C4 C1 66.373 20.000 1
A1A var_12 N24 C4 C1 C10 177.356 20.000 1
A1A var_13 C4 C1 O6 H6 -55.280 20.000 1
A1A var_14 C4 C1 C22 C23 -175.738 20.000 1
A1A var_15 C1 C22 C23 C28 83.689 20.000 2
A1A CONST_9 C22 C23 C24 C25 180.000 0.000 0
A1A CONST_10 C22 C23 C28 C27 180.000 0.000 0
A1A CONST_11 C23 C28 C27 C26 0.000 0.000 0
A1A CONST_12 C28 C27 C26 C25 0.000 0.000 0
A1A CONST_13 C27 C26 C25 C24 0.000 0.000 0
A1A CONST_14 C26 C25 C24 C23 0.000 0.000 0
A1A var_16 C4 C1 C10 N12 -56.396 20.000 1
A1A CONST_15 C1 C10 N12 C51 180.000 0.000 0
A1A var_17 C10 N12 C51 C59 -157.667 20.000 3
A1A var_18 N12 C51 C52 C53 -30.000 20.000 1
A1A var_19 N12 C51 C59 C58 -150.000 20.000 3
A1A var_20 C51 C59 O60 H60 179.973 20.000 1
A1A var_21 C51 C59 C58 C57 30.000 20.000 3
A1A var_22 C59 C58 C57 C56 150.000 20.000 2
A1A CONST_16 C58 C57 C56 C55 180.000 0.000 0
A1A CONST_17 C57 C56 C55 C54 0.000 0.000 0
A1A CONST_18 C56 C55 C54 C53 0.000 0.000 0
A1A CONST_19 C55 C54 C53 C52 0.000 0.000 0
A1A CONST_20 C54 C53 C52 C51 180.000 0.000 0
A1A CONST_21 C53 C52 C57 C58 180.000 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
A1A chir_01 C51 N12 C52 C59 negativ
A1A chir_02 C59 C51 O60 C58 positiv
A1A chir_03 C41 N1 C42 C45 negativ
A1A chir_04 C42 C41 C43 C44 positiv
A1A chir_05 C1 C4 C22 O6 positiv
A1A chir_06 N24 C32 C4 N47 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
A1A plan-1 C23 0.020
A1A plan-1 C24 0.020
A1A plan-1 C28 0.020
A1A plan-1 C22 0.020
A1A plan-1 C25 0.020
A1A plan-1 C26 0.020
A1A plan-1 C27 0.020
A1A plan-1 H24 0.020
A1A plan-1 H25 0.020
A1A plan-1 H26 0.020
A1A plan-1 H27 0.020
A1A plan-1 H28 0.020
A1A plan-2 C33 0.020
A1A plan-2 C34 0.020
A1A plan-2 C38 0.020
A1A plan-2 C32 0.020
A1A plan-2 C35 0.020
A1A plan-2 C36 0.020
A1A plan-2 C37 0.020
A1A plan-2 H34 0.020
A1A plan-2 H35 0.020
A1A plan-2 H36 0.020
A1A plan-2 H37 0.020
A1A plan-2 H38 0.020
A1A plan-3 N1 0.020
A1A plan-3 C30 0.020
A1A plan-3 C41 0.020
A1A plan-3 H1 0.020
A1A plan-4 C10 0.020
A1A plan-4 O11 0.020
A1A plan-4 N12 0.020
A1A plan-4 C1 0.020
A1A plan-4 H12 0.020
A1A plan-5 N12 0.020
A1A plan-5 C10 0.020
A1A plan-5 C51 0.020
A1A plan-5 H12 0.020
A1A plan-6 C52 0.020
A1A plan-6 C51 0.020
A1A plan-6 C57 0.020
A1A plan-6 C53 0.020
A1A plan-6 C54 0.020
A1A plan-6 C55 0.020
A1A plan-6 C56 0.020
A1A plan-6 C58 0.020
A1A plan-6 H53 0.020
A1A plan-6 H54 0.020
A1A plan-6 H55 0.020
A1A plan-6 H56 0.020
A1A plan-7 C30 0.020
A1A plan-7 O3 0.020
A1A plan-7 N1 0.020
A1A plan-7 O8 0.020
A1A plan-7 H1 0.020
A1A plan-8 C45 0.020
A1A plan-8 C41 0.020
A1A plan-8 O46 0.020
A1A plan-8 N47 0.020
A1A plan-8 H47 0.020
A1A plan-9 N47 0.020
A1A plan-9 C45 0.020
A1A plan-9 N24 0.020
A1A plan-9 H47 0.020
# ------------------------------------------------------
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