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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
3AF 3AF '2,5-BIS{[4-(2-PENTYL)DIAMINOMETHYL]P' non-polymer 73 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3AF
#
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
3AF N27 N NH2 0.000 0.000 0.000 0.000
3AF H59 H H 0.000 0.523 -0.745 0.444
3AF H58 H H 0.000 -0.114 -0.006 -1.007
3AF C26 C CH1 0.000 -0.587 1.078 0.808
3AF H26 H H 0.000 -0.357 0.908 1.869
3AF N28 N NH1 0.000 -0.024 2.368 0.384
3AF H60 H H 0.000 -0.252 2.878 -0.458
3AF C29 C CH1 0.000 0.933 2.772 1.422
3AF H61 H H 0.000 1.433 1.881 1.827
3AF C31 C CH2 0.000 1.977 3.711 0.815
3AF H66 H H 0.000 2.634 4.082 1.603
3AF H65 H H 0.000 1.473 4.553 0.336
3AF C32 C CH2 0.000 2.803 2.951 -0.225
3AF H68 H H 0.000 2.144 2.579 -1.012
3AF H67 H H 0.000 3.305 2.108 0.256
3AF C33 C CH3 0.000 3.847 3.889 -0.831
3AF H70 H H 0.000 3.362 4.709 -1.298
3AF H69 H H 0.000 4.489 4.251 -0.068
3AF H71 H H 0.000 4.422 3.366 -1.553
3AF C30 C CH3 0.000 0.190 3.495 2.548
3AF H64 H H 0.000 -0.292 4.354 2.159
3AF H62 H H 0.000 -0.534 2.845 2.969
3AF H63 H H 0.000 0.879 3.787 3.297
3AF C25 C CR6 0.000 -2.081 1.094 0.614
3AF C24 C CR16 0.000 -2.752 -0.084 0.333
3AF H57 H H 0.000 -2.202 -1.013 0.253
3AF C23 C CR16 0.000 -4.120 -0.076 0.156
3AF H56 H H 0.000 -4.643 -0.999 -0.063
3AF C22 C CR16 0.000 -2.777 2.286 0.718
3AF H55 H H 0.000 -2.246 3.203 0.944
3AF C21 C CR16 0.000 -4.144 2.308 0.536
3AF H54 H H 0.000 -4.686 3.243 0.609
3AF C20 C CR6 0.000 -4.828 1.123 0.258
3AF C19 C CR5 0.000 -6.292 1.139 0.069
3AF O18 O O2 0.000 -7.062 0.069 -0.207
3AF C17 C CR15 0.000 -7.094 2.237 0.143
3AF H53 H H 0.000 -6.779 3.251 0.355
3AF C16 C CR15 0.000 -8.406 1.804 -0.107
3AF H52 H H 0.000 -9.295 2.422 -0.131
3AF C15 C CR5 0.000 -8.347 0.459 -0.312
3AF C14 C CR6 0.000 -9.496 -0.420 -0.607
3AF C13 C CR16 0.000 -10.785 0.112 -0.689
3AF H51 H H 0.000 -10.945 1.172 -0.533
3AF C12 C CR16 0.000 -11.853 -0.715 -0.970
3AF H50 H H 0.000 -12.852 -0.302 -1.042
3AF C11 C CR16 0.000 -9.300 -1.790 -0.804
3AF H49 H H 0.000 -8.304 -2.209 -0.742
3AF C10 C CR16 0.000 -10.378 -2.606 -1.078
3AF H48 H H 0.000 -10.227 -3.667 -1.230
3AF C9 C CR6 0.000 -11.652 -2.071 -1.158
3AF C7 C CH1 0.000 -12.824 -2.968 -1.458
3AF H7 H H 0.000 -13.753 -2.381 -1.423
3AF N8 N NH2 0.000 -12.664 -3.552 -2.797
3AF H46 H H 0.000 -13.358 -3.383 -3.516
3AF H47 H H 0.000 -11.858 -4.128 -3.011
3AF N6 N NH1 0.000 -12.887 -4.044 -0.460
3AF H45 H H 0.000 -12.112 -4.591 -0.114
3AF C4 C CH1 0.000 -14.295 -4.169 -0.063
3AF H41 H H 0.000 -14.940 -3.971 -0.931
3AF C5 C CH3 0.000 -14.605 -3.159 1.044
3AF H44 H H 0.000 -15.621 -3.249 1.332
3AF H42 H H 0.000 -13.984 -3.348 1.881
3AF H43 H H 0.000 -14.426 -2.177 0.689
3AF C3 C CH2 0.000 -14.555 -5.586 0.453
3AF H40 H H 0.000 -15.577 -5.653 0.832
3AF H39 H H 0.000 -13.853 -5.814 1.259
3AF C2 C CH2 0.000 -14.365 -6.587 -0.688
3AF H37 H H 0.000 -13.343 -6.518 -1.066
3AF H38 H H 0.000 -15.067 -6.357 -1.493
3AF C1 C CH3 0.000 -14.625 -8.004 -0.172
3AF H36 H H 0.000 -15.617 -8.074 0.196
3AF H35 H H 0.000 -14.495 -8.701 -0.961
3AF H34 H H 0.000 -13.945 -8.230 0.610
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
3AF N27 n/a C26 START
3AF H59 N27 . .
3AF H58 N27 . .
3AF C26 N27 C25 .
3AF H26 C26 . .
3AF N28 C26 C29 .
3AF H60 N28 . .
3AF C29 N28 C30 .
3AF H61 C29 . .
3AF C31 C29 C32 .
3AF H66 C31 . .
3AF H65 C31 . .
3AF C32 C31 C33 .
3AF H68 C32 . .
3AF H67 C32 . .
3AF C33 C32 H71 .
3AF H70 C33 . .
3AF H69 C33 . .
3AF H71 C33 . .
3AF C30 C29 H63 .
3AF H64 C30 . .
3AF H62 C30 . .
3AF H63 C30 . .
3AF C25 C26 C22 .
3AF C24 C25 C23 .
3AF H57 C24 . .
3AF C23 C24 H56 .
3AF H56 C23 . .
3AF C22 C25 C21 .
3AF H55 C22 . .
3AF C21 C22 C20 .
3AF H54 C21 . .
3AF C20 C21 C19 .
3AF C19 C20 C17 .
3AF O18 C19 . .
3AF C17 C19 C16 .
3AF H53 C17 . .
3AF C16 C17 C15 .
3AF H52 C16 . .
3AF C15 C16 C14 .
3AF C14 C15 C11 .
3AF C13 C14 C12 .
3AF H51 C13 . .
3AF C12 C13 H50 .
3AF H50 C12 . .
3AF C11 C14 C10 .
3AF H49 C11 . .
3AF C10 C11 C9 .
3AF H48 C10 . .
3AF C9 C10 C7 .
3AF C7 C9 N6 .
3AF H7 C7 . .
3AF N8 C7 H47 .
3AF H46 N8 . .
3AF H47 N8 . .
3AF N6 C7 C4 .
3AF H45 N6 . .
3AF C4 N6 C3 .
3AF H41 C4 . .
3AF C5 C4 H43 .
3AF H44 C5 . .
3AF H42 C5 . .
3AF H43 C5 . .
3AF C3 C4 C2 .
3AF H40 C3 . .
3AF H39 C3 . .
3AF C2 C3 C1 .
3AF H37 C2 . .
3AF H38 C2 . .
3AF C1 C2 H34 .
3AF H36 C1 . .
3AF H35 C1 . .
3AF H34 C1 . END
3AF C9 C12 . ADD
3AF C15 O18 . ADD
3AF C20 C23 . 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
3AF C1 C2 single 1.513 0.020
3AF H34 C1 single 1.059 0.020
3AF H35 C1 single 1.059 0.020
3AF H36 C1 single 1.059 0.020
3AF C2 C3 single 1.524 0.020
3AF H37 C2 single 1.092 0.020
3AF H38 C2 single 1.092 0.020
3AF C3 C4 single 1.524 0.020
3AF H40 C3 single 1.092 0.020
3AF H39 C3 single 1.092 0.020
3AF C5 C4 single 1.524 0.020
3AF C4 N6 single 1.450 0.020
3AF H41 C4 single 1.099 0.020
3AF H43 C5 single 1.059 0.020
3AF H42 C5 single 1.059 0.020
3AF H44 C5 single 1.059 0.020
3AF N6 C7 single 1.450 0.020
3AF H45 N6 single 1.010 0.020
3AF N8 C7 single 1.450 0.020
3AF C7 C9 single 1.480 0.020
3AF H7 C7 single 1.099 0.020
3AF H47 N8 single 1.010 0.020
3AF H46 N8 single 1.010 0.020
3AF C9 C12 single 1.390 0.020
3AF C9 C10 double 1.390 0.020
3AF C12 C13 double 1.390 0.020
3AF H50 C12 single 1.083 0.020
3AF C13 C14 single 1.390 0.020
3AF H51 C13 single 1.083 0.020
3AF C10 C11 single 1.390 0.020
3AF H48 C10 single 1.083 0.020
3AF C11 C14 double 1.390 0.020
3AF H49 C11 single 1.083 0.020
3AF C14 C15 single 1.490 0.020
3AF C15 O18 single 1.370 0.020
3AF C15 C16 double 1.387 0.020
3AF O18 C19 single 1.370 0.020
3AF C16 C17 single 1.380 0.020
3AF H52 C16 single 1.083 0.020
3AF C17 C19 double 1.387 0.020
3AF H53 C17 single 1.083 0.020
3AF C19 C20 single 1.490 0.020
3AF C20 C23 double 1.390 0.020
3AF C20 C21 single 1.390 0.020
3AF C23 C24 single 1.390 0.020
3AF H56 C23 single 1.083 0.020
3AF C24 C25 double 1.390 0.020
3AF H57 C24 single 1.083 0.020
3AF C21 C22 double 1.390 0.020
3AF H54 C21 single 1.083 0.020
3AF C22 C25 single 1.390 0.020
3AF H55 C22 single 1.083 0.020
3AF C25 C26 single 1.480 0.020
3AF C26 N27 single 1.450 0.020
3AF N28 C26 single 1.450 0.020
3AF H26 C26 single 1.099 0.020
3AF H59 N27 single 1.010 0.020
3AF H58 N27 single 1.010 0.020
3AF C29 N28 single 1.450 0.020
3AF H60 N28 single 1.010 0.020
3AF C30 C29 single 1.524 0.020
3AF C31 C29 single 1.524 0.020
3AF H61 C29 single 1.099 0.020
3AF H63 C30 single 1.059 0.020
3AF H62 C30 single 1.059 0.020
3AF H64 C30 single 1.059 0.020
3AF C32 C31 single 1.524 0.020
3AF H66 C31 single 1.092 0.020
3AF H65 C31 single 1.092 0.020
3AF C33 C32 single 1.513 0.020
3AF H68 C32 single 1.092 0.020
3AF H67 C32 single 1.092 0.020
3AF H71 C33 single 1.059 0.020
3AF H69 C33 single 1.059 0.020
3AF H70 C33 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
3AF H59 N27 H58 120.000 3.000
3AF H59 N27 C26 120.000 3.000
3AF H58 N27 C26 120.000 3.000
3AF N27 C26 H26 109.470 3.000
3AF N27 C26 N28 109.500 3.000
3AF N27 C26 C25 109.470 3.000
3AF H26 C26 N28 108.550 3.000
3AF H26 C26 C25 109.470 3.000
3AF N28 C26 C25 109.470 3.000
3AF C26 N28 H60 118.500 3.000
3AF C26 N28 C29 120.000 3.000
3AF H60 N28 C29 118.500 3.000
3AF N28 C29 H61 108.550 3.000
3AF N28 C29 C31 110.000 3.000
3AF N28 C29 C30 110.000 3.000
3AF H61 C29 C31 108.340 3.000
3AF H61 C29 C30 108.340 3.000
3AF C31 C29 C30 111.000 3.000
3AF C29 C31 H66 109.470 3.000
3AF C29 C31 H65 109.470 3.000
3AF C29 C31 C32 111.000 3.000
3AF H66 C31 H65 107.900 3.000
3AF H66 C31 C32 109.470 3.000
3AF H65 C31 C32 109.470 3.000
3AF C31 C32 H68 109.470 3.000
3AF C31 C32 H67 109.470 3.000
3AF C31 C32 C33 111.000 3.000
3AF H68 C32 H67 107.900 3.000
3AF H68 C32 C33 109.470 3.000
3AF H67 C32 C33 109.470 3.000
3AF C32 C33 H70 109.470 3.000
3AF C32 C33 H69 109.470 3.000
3AF C32 C33 H71 109.470 3.000
3AF H70 C33 H69 109.470 3.000
3AF H70 C33 H71 109.470 3.000
3AF H69 C33 H71 109.470 3.000
3AF C29 C30 H64 109.470 3.000
3AF C29 C30 H62 109.470 3.000
3AF C29 C30 H63 109.470 3.000
3AF H64 C30 H62 109.470 3.000
3AF H64 C30 H63 109.470 3.000
3AF H62 C30 H63 109.470 3.000
3AF C26 C25 C24 120.000 3.000
3AF C26 C25 C22 120.000 3.000
3AF C24 C25 C22 120.000 3.000
3AF C25 C24 H57 120.000 3.000
3AF C25 C24 C23 120.000 3.000
3AF H57 C24 C23 120.000 3.000
3AF C24 C23 H56 120.000 3.000
3AF C24 C23 C20 120.000 3.000
3AF H56 C23 C20 120.000 3.000
3AF C25 C22 H55 120.000 3.000
3AF C25 C22 C21 120.000 3.000
3AF H55 C22 C21 120.000 3.000
3AF C22 C21 H54 120.000 3.000
3AF C22 C21 C20 120.000 3.000
3AF H54 C21 C20 120.000 3.000
3AF C21 C20 C19 120.000 3.000
3AF C21 C20 C23 120.000 3.000
3AF C19 C20 C23 120.000 3.000
3AF C20 C19 O18 126.000 3.000
3AF C20 C19 C17 126.000 3.000
3AF O18 C19 C17 108.000 3.000
3AF C19 O18 C15 108.000 3.000
3AF C19 C17 H53 126.000 3.000
3AF C19 C17 C16 108.000 3.000
3AF H53 C17 C16 126.000 3.000
3AF C17 C16 H52 126.000 3.000
3AF C17 C16 C15 108.000 3.000
3AF H52 C16 C15 126.000 3.000
3AF C16 C15 C14 126.000 3.000
3AF C16 C15 O18 108.000 3.000
3AF C14 C15 O18 126.000 3.000
3AF C15 C14 C13 120.000 3.000
3AF C15 C14 C11 120.000 3.000
3AF C13 C14 C11 120.000 3.000
3AF C14 C13 H51 120.000 3.000
3AF C14 C13 C12 120.000 3.000
3AF H51 C13 C12 120.000 3.000
3AF C13 C12 H50 120.000 3.000
3AF C13 C12 C9 120.000 3.000
3AF H50 C12 C9 120.000 3.000
3AF C14 C11 H49 120.000 3.000
3AF C14 C11 C10 120.000 3.000
3AF H49 C11 C10 120.000 3.000
3AF C11 C10 H48 120.000 3.000
3AF C11 C10 C9 120.000 3.000
3AF H48 C10 C9 120.000 3.000
3AF C10 C9 C7 120.000 3.000
3AF C10 C9 C12 120.000 3.000
3AF C7 C9 C12 120.000 3.000
3AF C9 C7 H7 109.470 3.000
3AF C9 C7 N8 109.470 3.000
3AF C9 C7 N6 109.470 3.000
3AF H7 C7 N8 109.470 3.000
3AF H7 C7 N6 108.550 3.000
3AF N8 C7 N6 109.500 3.000
3AF C7 N8 H46 120.000 3.000
3AF C7 N8 H47 120.000 3.000
3AF H46 N8 H47 120.000 3.000
3AF C7 N6 H45 118.500 3.000
3AF C7 N6 C4 120.000 3.000
3AF H45 N6 C4 118.500 3.000
3AF N6 C4 H41 108.550 3.000
3AF N6 C4 C5 110.000 3.000
3AF N6 C4 C3 110.000 3.000
3AF H41 C4 C5 108.340 3.000
3AF H41 C4 C3 108.340 3.000
3AF C5 C4 C3 111.000 3.000
3AF C4 C5 H44 109.470 3.000
3AF C4 C5 H42 109.470 3.000
3AF C4 C5 H43 109.470 3.000
3AF H44 C5 H42 109.470 3.000
3AF H44 C5 H43 109.470 3.000
3AF H42 C5 H43 109.470 3.000
3AF C4 C3 H40 109.470 3.000
3AF C4 C3 H39 109.470 3.000
3AF C4 C3 C2 111.000 3.000
3AF H40 C3 H39 107.900 3.000
3AF H40 C3 C2 109.470 3.000
3AF H39 C3 C2 109.470 3.000
3AF C3 C2 H37 109.470 3.000
3AF C3 C2 H38 109.470 3.000
3AF C3 C2 C1 111.000 3.000
3AF H37 C2 H38 107.900 3.000
3AF H37 C2 C1 109.470 3.000
3AF H38 C2 C1 109.470 3.000
3AF C2 C1 H36 109.470 3.000
3AF C2 C1 H35 109.470 3.000
3AF C2 C1 H34 109.470 3.000
3AF H36 C1 H35 109.470 3.000
3AF H36 C1 H34 109.470 3.000
3AF H35 C1 H34 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
3AF var_1 H58 N27 C26 C25 59.924 20.000 1
3AF var_2 N27 C26 N28 C29 -105.042 20.000 3
3AF var_3 C26 N28 C29 C30 -84.964 20.000 3
3AF var_4 N28 C29 C31 C32 -64.987 20.000 3
3AF var_5 C29 C31 C32 C33 -179.973 20.000 3
3AF var_6 C31 C32 C33 H71 -179.979 20.000 3
3AF var_7 N28 C29 C30 H63 179.989 20.000 3
3AF var_8 N27 C26 C25 C22 -150.005 20.000 1
3AF CONST_1 C26 C25 C24 C23 180.000 0.000 0
3AF CONST_2 C25 C24 C23 C20 0.000 0.000 0
3AF CONST_3 C26 C25 C22 C21 180.000 0.000 0
3AF CONST_4 C25 C22 C21 C20 0.000 0.000 0
3AF CONST_5 C22 C21 C20 C19 180.000 0.000 0
3AF CONST_6 C21 C20 C23 C24 0.000 0.000 0
3AF var_9 C21 C20 C19 C17 -0.283 20.000 1
3AF CONST_7 C20 C19 O18 C15 180.000 0.000 0
3AF CONST_8 C20 C19 C17 C16 180.000 0.000 0
3AF CONST_9 C19 C17 C16 C15 0.000 0.000 0
3AF CONST_10 C17 C16 C15 C14 180.000 0.000 0
3AF CONST_11 C16 C15 O18 C19 0.000 0.000 0
3AF var_10 C16 C15 C14 C11 179.683 20.000 1
3AF CONST_12 C15 C14 C13 C12 180.000 0.000 0
3AF CONST_13 C14 C13 C12 C9 0.000 0.000 0
3AF CONST_14 C15 C14 C11 C10 180.000 0.000 0
3AF CONST_15 C14 C11 C10 C9 0.000 0.000 0
3AF CONST_16 C11 C10 C9 C7 180.000 0.000 0
3AF CONST_17 C10 C9 C12 C13 0.000 0.000 0
3AF var_11 C10 C9 C7 N6 56.646 20.000 1
3AF var_12 C9 C7 N8 H47 59.990 20.000 1
3AF var_13 C9 C7 N6 C4 135.800 20.000 3
3AF var_14 C7 N6 C4 C3 155.058 20.000 3
3AF var_15 N6 C4 C5 H43 60.061 20.000 3
3AF var_16 N6 C4 C3 C2 -65.014 20.000 3
3AF var_17 C4 C3 C2 C1 180.000 20.000 3
3AF var_18 C3 C2 C1 H34 -60.013 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
3AF chir_01 C4 C3 C5 N6 negativ
3AF chir_02 C7 N6 N8 C9 positiv
3AF chir_03 C26 C25 N27 N28 negativ
3AF chir_04 C29 N28 C30 C31 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
3AF plan-1 N6 0.020
3AF plan-1 C4 0.020
3AF plan-1 C7 0.020
3AF plan-1 H45 0.020
3AF plan-2 N8 0.020
3AF plan-2 C7 0.020
3AF plan-2 H47 0.020
3AF plan-2 H46 0.020
3AF plan-3 C9 0.020
3AF plan-3 C7 0.020
3AF plan-3 C12 0.020
3AF plan-3 C10 0.020
3AF plan-3 C13 0.020
3AF plan-3 C11 0.020
3AF plan-3 C14 0.020
3AF plan-3 H50 0.020
3AF plan-3 H51 0.020
3AF plan-3 H48 0.020
3AF plan-3 H49 0.020
3AF plan-3 C15 0.020
3AF plan-4 C15 0.020
3AF plan-4 C14 0.020
3AF plan-4 O18 0.020
3AF plan-4 C16 0.020
3AF plan-4 C17 0.020
3AF plan-4 C19 0.020
3AF plan-4 H52 0.020
3AF plan-4 H53 0.020
3AF plan-4 C20 0.020
3AF plan-5 C20 0.020
3AF plan-5 C19 0.020
3AF plan-5 C23 0.020
3AF plan-5 C21 0.020
3AF plan-5 C24 0.020
3AF plan-5 C22 0.020
3AF plan-5 C25 0.020
3AF plan-5 H56 0.020
3AF plan-5 H57 0.020
3AF plan-5 H54 0.020
3AF plan-5 H55 0.020
3AF plan-5 C26 0.020
3AF plan-6 N27 0.020
3AF plan-6 C26 0.020
3AF plan-6 H59 0.020
3AF plan-6 H58 0.020
3AF plan-7 N28 0.020
3AF plan-7 C26 0.020
3AF plan-7 C29 0.020
3AF plan-7 H60 0.020
# ------------------------------------------------------
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