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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
ADF ADF '"4-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL' non-polymer 61 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ADF
#
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
ADF O29 O OC -0.500 0.000 0.000 0.000
ADF C23 C C 0.000 -0.866 0.744 0.512
ADF O28 O OC -0.500 -0.553 1.891 0.901
ADF C18 C CR6 0.000 -2.254 0.268 0.656
ADF C17 C CR16 0.000 -2.604 -1.014 0.222
ADF H17 H H 0.000 -1.856 -1.659 -0.222
ADF C16 C CR6 0.000 -3.902 -1.454 0.359
ADF C24 C CT 0.000 -4.281 -2.834 -0.109
ADF C27 C CH3 0.000 -4.813 -3.646 1.073
ADF H273 H H 0.000 -5.666 -3.165 1.478
ADF H272 H H 0.000 -5.080 -4.617 0.744
ADF H271 H H 0.000 -4.064 -3.720 1.818
ADF C26 C CH3 0.000 -5.365 -2.728 -1.185
ADF H263 H H 0.000 -6.218 -2.246 -0.782
ADF H262 H H 0.000 -4.997 -2.167 -2.004
ADF H261 H H 0.000 -5.632 -3.699 -1.515
ADF C25 C CH3 0.000 -3.050 -3.532 -0.693
ADF H253 H H 0.000 -2.299 -3.607 0.050
ADF H252 H H 0.000 -3.316 -4.503 -1.024
ADF H251 H H 0.000 -2.679 -2.970 -1.512
ADF C19 C CR16 0.000 -3.223 1.098 1.230
ADF H19 H H 0.000 -2.955 2.091 1.568
ADF C20 C CR16 0.000 -4.518 0.649 1.363
ADF H20 H H 0.000 -5.268 1.288 1.811
ADF C10 C CR6 0.000 -4.863 -0.624 0.924
ADF O11 O O2 0.000 -6.141 -1.062 1.057
ADF C9 C CH2 0.000 -6.878 -0.004 1.673
ADF H91 H H 0.000 -6.836 0.885 1.040
ADF H92 H H 0.000 -6.441 0.224 2.648
ADF C6 C CH1 0.000 -8.335 -0.435 1.854
ADF H6 H H 0.000 -8.379 -1.385 2.404
ADF C5 C CH2 0.000 -9.113 0.651 2.620
ADF H51 H H 0.000 -8.481 1.513 2.846
ADF H52 H H 0.000 -9.539 0.262 3.547
ADF C4 C CH2 0.000 -10.252 1.080 1.667
ADF H42 H H 0.000 -10.000 1.969 1.085
ADF H41 H H 0.000 -11.197 1.244 2.189
ADF N7 N NH1 0.000 -8.982 -0.588 0.533
ADF HN7 H H 0.000 -8.558 -0.927 -0.319
ADF C2 C CH1 0.000 -10.389 -0.139 0.720
ADF H2 H H 0.000 -10.988 -0.930 1.192
ADF C1 C C 0.000 -10.998 0.275 -0.595
ADF O3 O O 0.000 -10.289 0.458 -1.561
ADF N8 N N 0.000 -12.332 0.443 -0.696
ADF C15 C CH2 0.000 -13.306 0.256 0.394
ADF H151 H H 0.000 -13.413 1.158 1.000
ADF H152 H H 0.000 -13.037 -0.583 1.038
ADF C14 C CH2 0.000 -14.646 -0.049 -0.321
ADF H141 H H 0.000 -15.522 0.219 0.274
ADF H142 H H 0.000 -14.733 -1.087 -0.648
ADF C13 C CH2 0.000 -14.557 0.879 -1.560
ADF H131 H H 0.000 -14.859 1.905 -1.338
ADF H132 H H 0.000 -15.138 0.505 -2.406
ADF C12 C CH1 0.000 -13.055 0.848 -1.911
ADF H12 H H 0.000 -12.875 0.118 -2.712
ADF C21 C CH2 0.000 -12.596 2.236 -2.362
ADF H211 H H 0.000 -12.869 2.973 -1.604
ADF H212 H H 0.000 -13.082 2.489 -3.307
ADF N22 N NH2 0.000 -11.138 2.235 -2.545
ADF H222 H H 0.000 -10.547 2.792 -1.939
ADF H221 H H 0.000 -10.715 1.678 -3.278
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
ADF O29 n/a C23 START
ADF C23 O29 C18 .
ADF O28 C23 . .
ADF C18 C23 C19 .
ADF C17 C18 C16 .
ADF H17 C17 . .
ADF C16 C17 C24 .
ADF C24 C16 C25 .
ADF C27 C24 H271 .
ADF H273 C27 . .
ADF H272 C27 . .
ADF H271 C27 . .
ADF C26 C24 H261 .
ADF H263 C26 . .
ADF H262 C26 . .
ADF H261 C26 . .
ADF C25 C24 H251 .
ADF H253 C25 . .
ADF H252 C25 . .
ADF H251 C25 . .
ADF C19 C18 C20 .
ADF H19 C19 . .
ADF C20 C19 C10 .
ADF H20 C20 . .
ADF C10 C20 O11 .
ADF O11 C10 C9 .
ADF C9 O11 C6 .
ADF H91 C9 . .
ADF H92 C9 . .
ADF C6 C9 N7 .
ADF H6 C6 . .
ADF C5 C6 C4 .
ADF H51 C5 . .
ADF H52 C5 . .
ADF C4 C5 H41 .
ADF H42 C4 . .
ADF H41 C4 . .
ADF N7 C6 C2 .
ADF HN7 N7 . .
ADF C2 N7 C1 .
ADF H2 C2 . .
ADF C1 C2 N8 .
ADF O3 C1 . .
ADF N8 C1 C15 .
ADF C15 N8 C14 .
ADF H151 C15 . .
ADF H152 C15 . .
ADF C14 C15 C13 .
ADF H141 C14 . .
ADF H142 C14 . .
ADF C13 C14 C12 .
ADF H131 C13 . .
ADF H132 C13 . .
ADF C12 C13 C21 .
ADF H12 C12 . .
ADF C21 C12 N22 .
ADF H211 C21 . .
ADF H212 C21 . .
ADF N22 C21 H221 .
ADF H222 N22 . .
ADF H221 N22 . END
ADF C2 C4 . ADD
ADF N8 C12 . ADD
ADF C10 C16 . 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
ADF C1 C2 single 1.500 0.020
ADF O3 C1 double 1.220 0.020
ADF N8 C1 single 1.330 0.020
ADF C2 C4 single 1.524 0.020
ADF C2 N7 single 1.450 0.020
ADF H2 C2 single 1.099 0.020
ADF C4 C5 single 1.524 0.020
ADF H41 C4 single 1.092 0.020
ADF H42 C4 single 1.092 0.020
ADF C5 C6 single 1.524 0.020
ADF H51 C5 single 1.092 0.020
ADF H52 C5 single 1.092 0.020
ADF C6 C9 single 1.524 0.020
ADF N7 C6 single 1.450 0.020
ADF H6 C6 single 1.099 0.020
ADF C9 O11 single 1.426 0.020
ADF H91 C9 single 1.092 0.020
ADF H92 C9 single 1.092 0.020
ADF HN7 N7 single 1.010 0.020
ADF N8 C12 single 1.455 0.020
ADF C15 N8 single 1.455 0.020
ADF O11 C10 single 1.370 0.020
ADF C10 C16 single 1.487 0.020
ADF C10 C20 double 1.390 0.020
ADF C12 C13 single 1.524 0.020
ADF C21 C12 single 1.524 0.020
ADF H12 C12 single 1.099 0.020
ADF C13 C14 single 1.524 0.020
ADF H131 C13 single 1.092 0.020
ADF H132 C13 single 1.092 0.020
ADF C14 C15 single 1.524 0.020
ADF H141 C14 single 1.092 0.020
ADF H142 C14 single 1.092 0.020
ADF H151 C15 single 1.092 0.020
ADF H152 C15 single 1.092 0.020
ADF C16 C17 double 1.390 0.020
ADF C24 C16 single 1.500 0.020
ADF C17 C18 single 1.390 0.020
ADF H17 C17 single 1.083 0.020
ADF C19 C18 double 1.390 0.020
ADF C18 C23 single 1.500 0.020
ADF C20 C19 single 1.390 0.020
ADF H19 C19 single 1.083 0.020
ADF H20 C20 single 1.083 0.020
ADF N22 C21 single 1.450 0.020
ADF H211 C21 single 1.092 0.020
ADF H212 C21 single 1.092 0.020
ADF H221 N22 single 1.010 0.020
ADF H222 N22 single 1.010 0.020
ADF O28 C23 deloc 1.250 0.020
ADF C23 O29 deloc 1.250 0.020
ADF C25 C24 single 1.524 0.020
ADF C26 C24 single 1.524 0.020
ADF C27 C24 single 1.524 0.020
ADF H251 C25 single 1.059 0.020
ADF H252 C25 single 1.059 0.020
ADF H253 C25 single 1.059 0.020
ADF H261 C26 single 1.059 0.020
ADF H262 C26 single 1.059 0.020
ADF H263 C26 single 1.059 0.020
ADF H271 C27 single 1.059 0.020
ADF H272 C27 single 1.059 0.020
ADF H273 C27 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
ADF O29 C23 O28 123.000 3.000
ADF O29 C23 C18 120.000 3.000
ADF O28 C23 C18 120.000 3.000
ADF C23 C18 C17 120.000 3.000
ADF C23 C18 C19 120.000 3.000
ADF C17 C18 C19 120.000 3.000
ADF C18 C17 H17 120.000 3.000
ADF C18 C17 C16 120.000 3.000
ADF H17 C17 C16 120.000 3.000
ADF C17 C16 C24 120.000 3.000
ADF C17 C16 C10 120.000 3.000
ADF C24 C16 C10 120.000 3.000
ADF C16 C24 C27 109.500 3.000
ADF C16 C24 C26 109.500 3.000
ADF C16 C24 C25 109.500 3.000
ADF C27 C24 C26 111.000 3.000
ADF C27 C24 C25 111.000 3.000
ADF C26 C24 C25 111.000 3.000
ADF C24 C27 H273 109.470 3.000
ADF C24 C27 H272 109.470 3.000
ADF C24 C27 H271 109.470 3.000
ADF H273 C27 H272 109.470 3.000
ADF H273 C27 H271 109.470 3.000
ADF H272 C27 H271 109.470 3.000
ADF C24 C26 H263 109.470 3.000
ADF C24 C26 H262 109.470 3.000
ADF C24 C26 H261 109.470 3.000
ADF H263 C26 H262 109.470 3.000
ADF H263 C26 H261 109.470 3.000
ADF H262 C26 H261 109.470 3.000
ADF C24 C25 H253 109.470 3.000
ADF C24 C25 H252 109.470 3.000
ADF C24 C25 H251 109.470 3.000
ADF H253 C25 H252 109.470 3.000
ADF H253 C25 H251 109.470 3.000
ADF H252 C25 H251 109.470 3.000
ADF C18 C19 H19 120.000 3.000
ADF C18 C19 C20 120.000 3.000
ADF H19 C19 C20 120.000 3.000
ADF C19 C20 H20 120.000 3.000
ADF C19 C20 C10 120.000 3.000
ADF H20 C20 C10 120.000 3.000
ADF C20 C10 O11 120.000 3.000
ADF C20 C10 C16 120.000 3.000
ADF O11 C10 C16 120.000 3.000
ADF C10 O11 C9 120.000 3.000
ADF O11 C9 H91 109.470 3.000
ADF O11 C9 H92 109.470 3.000
ADF O11 C9 C6 109.470 3.000
ADF H91 C9 H92 107.900 3.000
ADF H91 C9 C6 109.470 3.000
ADF H92 C9 C6 109.470 3.000
ADF C9 C6 H6 108.340 3.000
ADF C9 C6 C5 109.470 3.000
ADF C9 C6 N7 110.000 3.000
ADF H6 C6 C5 108.340 3.000
ADF H6 C6 N7 108.550 3.000
ADF C5 C6 N7 110.000 3.000
ADF C6 C5 H51 109.470 3.000
ADF C6 C5 H52 109.470 3.000
ADF C6 C5 C4 111.000 3.000
ADF H51 C5 H52 107.900 3.000
ADF H51 C5 C4 109.470 3.000
ADF H52 C5 C4 109.470 3.000
ADF C5 C4 H42 109.470 3.000
ADF C5 C4 H41 109.470 3.000
ADF C5 C4 C2 111.000 3.000
ADF H42 C4 H41 107.900 3.000
ADF H42 C4 C2 109.470 3.000
ADF H41 C4 C2 109.470 3.000
ADF C6 N7 HN7 118.500 3.000
ADF C6 N7 C2 120.000 3.000
ADF HN7 N7 C2 118.500 3.000
ADF N7 C2 H2 108.550 3.000
ADF N7 C2 C1 111.600 3.000
ADF N7 C2 C4 110.000 3.000
ADF H2 C2 C1 108.810 3.000
ADF H2 C2 C4 108.340 3.000
ADF C1 C2 C4 109.470 3.000
ADF C2 C1 O3 120.500 3.000
ADF C2 C1 N8 116.500 3.000
ADF O3 C1 N8 123.000 3.000
ADF C1 N8 C15 127.000 3.000
ADF C1 N8 C12 121.000 3.000
ADF C15 N8 C12 112.000 3.000
ADF N8 C15 H151 109.470 3.000
ADF N8 C15 H152 109.470 3.000
ADF N8 C15 C14 105.000 3.000
ADF H151 C15 H152 107.900 3.000
ADF H151 C15 C14 109.470 3.000
ADF H152 C15 C14 109.470 3.000
ADF C15 C14 H141 109.470 3.000
ADF C15 C14 H142 109.470 3.000
ADF C15 C14 C13 111.000 3.000
ADF H141 C14 H142 107.900 3.000
ADF H141 C14 C13 109.470 3.000
ADF H142 C14 C13 109.470 3.000
ADF C14 C13 H131 109.470 3.000
ADF C14 C13 H132 109.470 3.000
ADF C14 C13 C12 111.000 3.000
ADF H131 C13 H132 107.900 3.000
ADF H131 C13 C12 109.470 3.000
ADF H132 C13 C12 109.470 3.000
ADF C13 C12 H12 108.340 3.000
ADF C13 C12 C21 109.470 3.000
ADF C13 C12 N8 105.000 3.000
ADF H12 C12 C21 108.340 3.000
ADF H12 C12 N8 109.470 3.000
ADF C21 C12 N8 105.000 3.000
ADF C12 C21 H211 109.470 3.000
ADF C12 C21 H212 109.470 3.000
ADF C12 C21 N22 109.470 3.000
ADF H211 C21 H212 107.900 3.000
ADF H211 C21 N22 109.470 3.000
ADF H212 C21 N22 109.470 3.000
ADF C21 N22 H222 120.000 3.000
ADF C21 N22 H221 120.000 3.000
ADF H222 N22 H221 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
ADF var_1 O29 C23 C18 C19 179.915 20.000 1
ADF CONST_1 C23 C18 C17 C16 180.000 0.000 0
ADF CONST_2 C18 C17 C16 C24 180.000 0.000 0
ADF var_2 C17 C16 C24 C25 -0.032 20.000 1
ADF var_3 C16 C24 C27 H271 -59.964 20.000 1
ADF var_4 C16 C24 C26 H261 179.985 20.000 1
ADF var_5 C16 C24 C25 H251 -59.935 20.000 1
ADF CONST_3 C23 C18 C19 C20 180.000 0.000 0
ADF CONST_4 C18 C19 C20 C10 0.000 0.000 0
ADF CONST_5 C19 C20 C10 O11 180.000 0.000 0
ADF CONST_6 C20 C10 C16 C17 0.000 0.000 0
ADF var_6 C20 C10 O11 C9 0.016 20.000 1
ADF var_7 C10 O11 C9 C6 -179.981 20.000 1
ADF var_8 O11 C9 C6 N7 -66.790 20.000 3
ADF var_9 C9 C6 C5 C4 120.000 20.000 3
ADF var_10 C6 C5 C4 C2 30.000 20.000 3
ADF var_11 C9 C6 N7 C2 -150.000 20.000 3
ADF var_12 C6 N7 C2 C1 150.000 20.000 3
ADF var_13 N7 C2 C4 C5 -30.000 20.000 3
ADF var_14 N7 C2 C1 N8 165.980 20.000 3
ADF CONST_7 C2 C1 N8 C15 0.000 0.000 0
ADF var_15 C1 N8 C12 C13 180.000 20.000 3
ADF var_16 C1 N8 C15 C14 -150.000 20.000 1
ADF var_17 N8 C15 C14 C13 -30.000 20.000 3
ADF var_18 C15 C14 C13 C12 30.000 20.000 3
ADF var_19 C14 C13 C12 C21 -150.000 20.000 3
ADF var_20 C13 C12 C21 N22 173.522 20.000 3
ADF var_21 C12 C21 N22 H221 66.191 20.000 1
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
ADF chir_01 C2 C1 C4 N7 positiv
ADF chir_02 C6 C5 C9 N7 positiv
ADF chir_03 C12 N8 C13 C21 negativ
ADF chir_04 C24 C16 C25 C26 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
ADF plan-1 C1 0.020
ADF plan-1 C2 0.020
ADF plan-1 O3 0.020
ADF plan-1 N8 0.020
ADF plan-2 N7 0.020
ADF plan-2 C2 0.020
ADF plan-2 C6 0.020
ADF plan-2 HN7 0.020
ADF plan-3 N8 0.020
ADF plan-3 C1 0.020
ADF plan-3 C12 0.020
ADF plan-3 C15 0.020
ADF plan-4 C10 0.020
ADF plan-4 O11 0.020
ADF plan-4 C16 0.020
ADF plan-4 C20 0.020
ADF plan-4 C17 0.020
ADF plan-4 C18 0.020
ADF plan-4 C19 0.020
ADF plan-4 C24 0.020
ADF plan-4 H17 0.020
ADF plan-4 C23 0.020
ADF plan-4 H19 0.020
ADF plan-4 H20 0.020
ADF plan-5 N22 0.020
ADF plan-5 C21 0.020
ADF plan-5 H221 0.020
ADF plan-5 H222 0.020
ADF plan-6 C23 0.020
ADF plan-6 C18 0.020
ADF plan-6 O28 0.020
ADF plan-6 O29 0.020
# ------------------------------------------------------
|
