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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
H7J H7J 'N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3' non-polymer 55 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_H7J
#
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
H7J O O O 0.000 0.000 0.000 0.000
H7J C2 C C 0.000 -0.403 -0.369 -1.077
H7J C C CH3 0.000 -0.533 0.613 -2.211
H7J H3 H H 0.000 0.196 1.376 -2.105
H7J H2 H H 0.000 -0.385 0.112 -3.133
H7J H1 H H 0.000 -1.500 1.046 -2.197
H7J C4 C CH1 0.000 -0.778 -1.815 -1.285
H7J H4 H H 0.000 -0.517 -2.117 -2.309
H7J C5 C CH2 0.000 -0.014 -2.688 -0.286
H7J H51 H H 0.000 -0.352 -3.722 -0.376
H7J H52 H H 0.000 -0.205 -2.331 0.728
H7J C7 C C1 0.000 1.461 -2.612 -0.577
H7J H7 H H 0.000 1.829 -2.849 -1.562
H7J C8 C C1 0.000 2.298 -2.259 0.367
H7J H8 H H 0.000 1.931 -2.022 1.351
H7J C9 C CH3 0.000 3.775 -2.184 0.075
H7J H93 H H 0.000 4.122 -3.136 -0.232
H7J H92 H H 0.000 3.947 -1.479 -0.696
H7J H91 H H 0.000 4.292 -1.884 0.949
H7J N N NR5 0.000 -2.218 -1.981 -1.079
H7J N10 N NRD5 0.000 -2.984 -2.789 -1.725
H7J N11 N NRD5 0.000 -4.194 -2.690 -1.298
H7J C13 C CR15 0.000 -2.973 -1.307 -0.181
H7J H13 H H 0.000 -2.634 -0.551 0.516
H7J C12 C CR5 0.000 -4.237 -1.769 -0.328
H7J C14 C CT 0.000 -5.453 -1.332 0.446
H7J C16 C CH3 0.000 -5.235 -1.606 1.935
H7J H163 H H 0.000 -6.090 -1.298 2.481
H7J H162 H H 0.000 -5.076 -2.642 2.086
H7J H161 H H 0.000 -4.388 -1.067 2.274
H7J C15 C CH1 0.000 -6.676 -2.111 -0.042
H7J H15 H H 0.000 -7.577 -1.730 0.459
H7J C26 C CH3 0.000 -6.499 -3.596 0.285
H7J H263 H H 0.000 -5.632 -3.964 -0.198
H7J H262 H H 0.000 -6.398 -3.718 1.333
H7J H261 H H 0.000 -7.346 -4.136 -0.052
H7J C27 C CH3 0.000 -6.821 -1.937 -1.555
H7J H273 H H 0.000 -7.668 -2.476 -1.894
H7J H272 H H 0.000 -6.944 -0.909 -1.783
H7J H271 H H 0.000 -5.953 -2.304 -2.039
H7J N17 N NH1 0.000 -5.674 0.101 0.241
H7J HN17 H H 0.000 -5.047 0.629 -0.350
H7J C18 C C 0.000 -6.712 0.716 0.841
H7J O25 O O 0.000 -7.466 0.081 1.552
H7J C19 C CR6 0.000 -6.935 2.163 0.633
H7J C20 C CR16 0.000 -6.067 2.896 -0.178
H7J H20 H H 0.000 -5.226 2.408 -0.654
H7J C21 C CR16 0.000 -6.284 4.246 -0.372
H7J H21 H H 0.000 -5.617 4.814 -1.008
H7J C22 C CR16 0.000 -7.352 4.873 0.245
H7J H22 H H 0.000 -7.515 5.933 0.092
H7J C23 C CR16 0.000 -8.211 4.154 1.056
H7J H23 H H 0.000 -9.044 4.652 1.536
H7J C24 C CR16 0.000 -8.009 2.803 1.253
H7J H24 H H 0.000 -8.683 2.241 1.888
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
H7J O n/a C2 START
H7J C2 O C4 .
H7J C C2 H1 .
H7J H3 C . .
H7J H2 C . .
H7J H1 C . .
H7J C4 C2 N .
H7J H4 C4 . .
H7J C5 C4 C7 .
H7J H51 C5 . .
H7J H52 C5 . .
H7J C7 C5 C8 .
H7J H7 C7 . .
H7J C8 C7 C9 .
H7J H8 C8 . .
H7J C9 C8 H91 .
H7J H93 C9 . .
H7J H92 C9 . .
H7J H91 C9 . .
H7J N C4 C13 .
H7J N10 N N11 .
H7J N11 N10 . .
H7J C13 N C12 .
H7J H13 C13 . .
H7J C12 C13 C14 .
H7J C14 C12 N17 .
H7J C16 C14 H161 .
H7J H163 C16 . .
H7J H162 C16 . .
H7J H161 C16 . .
H7J C15 C14 C27 .
H7J H15 C15 . .
H7J C26 C15 H261 .
H7J H263 C26 . .
H7J H262 C26 . .
H7J H261 C26 . .
H7J C27 C15 H271 .
H7J H273 C27 . .
H7J H272 C27 . .
H7J H271 C27 . .
H7J N17 C14 C18 .
H7J HN17 N17 . .
H7J C18 N17 C19 .
H7J O25 C18 . .
H7J C19 C18 C20 .
H7J C20 C19 C21 .
H7J H20 C20 . .
H7J C21 C20 C22 .
H7J H21 C21 . .
H7J C22 C21 C23 .
H7J H22 C22 . .
H7J C23 C22 C24 .
H7J H23 C23 . .
H7J C24 C23 H24 .
H7J H24 C24 . END
H7J C19 C24 . ADD
H7J C12 N11 . 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
H7J O25 C18 double 1.220 0.020
H7J C19 C18 single 1.500 0.020
H7J C18 N17 single 1.330 0.020
H7J C19 C24 double 1.390 0.020
H7J C20 C19 single 1.390 0.020
H7J C24 C23 single 1.390 0.020
H7J H24 C24 single 1.083 0.020
H7J C23 C22 double 1.390 0.020
H7J H23 C23 single 1.083 0.020
H7J C22 C21 single 1.390 0.020
H7J H22 C22 single 1.083 0.020
H7J C21 C20 double 1.390 0.020
H7J H21 C21 single 1.083 0.020
H7J H20 C20 single 1.083 0.020
H7J N17 C14 single 1.450 0.020
H7J HN17 N17 single 1.010 0.020
H7J C16 C14 single 1.524 0.020
H7J C15 C14 single 1.524 0.020
H7J C14 C12 single 1.500 0.020
H7J H161 C16 single 1.059 0.020
H7J H162 C16 single 1.059 0.020
H7J H163 C16 single 1.059 0.020
H7J C27 C15 single 1.524 0.020
H7J C26 C15 single 1.524 0.020
H7J H15 C15 single 1.099 0.020
H7J H271 C27 single 1.059 0.020
H7J H272 C27 single 1.059 0.020
H7J H273 C27 single 1.059 0.020
H7J H261 C26 single 1.059 0.020
H7J H262 C26 single 1.059 0.020
H7J H263 C26 single 1.059 0.020
H7J C12 N11 single 1.350 0.020
H7J C12 C13 double 1.387 0.020
H7J N11 N10 double 1.404 0.020
H7J N10 N single 1.402 0.020
H7J C13 N single 1.337 0.020
H7J H13 C13 single 1.083 0.020
H7J N C4 single 1.485 0.020
H7J C4 C2 single 1.500 0.020
H7J C5 C4 single 1.524 0.020
H7J H4 C4 single 1.099 0.020
H7J C C2 single 1.500 0.020
H7J C2 O double 1.220 0.020
H7J H1 C single 1.059 0.020
H7J H2 C single 1.059 0.020
H7J H3 C single 1.059 0.020
H7J C7 C5 single 1.510 0.020
H7J H51 C5 single 1.092 0.020
H7J H52 C5 single 1.092 0.020
H7J C8 C7 double 1.330 0.020
H7J H7 C7 single 1.077 0.020
H7J C9 C8 single 1.510 0.020
H7J H8 C8 single 1.077 0.020
H7J H91 C9 single 1.059 0.020
H7J H92 C9 single 1.059 0.020
H7J H93 C9 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
H7J O C2 C 123.000 3.000
H7J O C2 C4 120.500 3.000
H7J C C2 C4 120.000 3.000
H7J C2 C H3 109.470 3.000
H7J C2 C H2 109.470 3.000
H7J C2 C H1 109.470 3.000
H7J H3 C H2 109.470 3.000
H7J H3 C H1 109.470 3.000
H7J H2 C H1 109.470 3.000
H7J C2 C4 H4 108.810 3.000
H7J C2 C4 C5 109.470 3.000
H7J C2 C4 N 109.500 3.000
H7J H4 C4 C5 108.340 3.000
H7J H4 C4 N 109.470 3.000
H7J C5 C4 N 109.470 3.000
H7J C4 C5 H51 109.470 3.000
H7J C4 C5 H52 109.470 3.000
H7J C4 C5 C7 109.470 3.000
H7J H51 C5 H52 107.900 3.000
H7J H51 C5 C7 109.470 3.000
H7J H52 C5 C7 109.470 3.000
H7J C5 C7 H7 120.000 3.000
H7J C5 C7 C8 120.000 3.000
H7J H7 C7 C8 120.000 3.000
H7J C7 C8 H8 120.000 3.000
H7J C7 C8 C9 120.000 3.000
H7J H8 C8 C9 120.000 3.000
H7J C8 C9 H93 109.470 3.000
H7J C8 C9 H92 109.470 3.000
H7J C8 C9 H91 109.470 3.000
H7J H93 C9 H92 109.470 3.000
H7J H93 C9 H91 109.470 3.000
H7J H92 C9 H91 109.470 3.000
H7J C4 N N10 108.000 3.000
H7J C4 N C13 126.000 3.000
H7J N10 N C13 108.000 3.000
H7J N N10 N11 108.000 3.000
H7J N10 N11 C12 108.000 3.000
H7J N C13 H13 126.000 3.000
H7J N C13 C12 108.000 3.000
H7J H13 C13 C12 126.000 3.000
H7J C13 C12 C14 108.000 3.000
H7J C13 C12 N11 108.000 3.000
H7J C14 C12 N11 108.000 3.000
H7J C12 C14 C16 109.470 3.000
H7J C12 C14 C15 109.470 3.000
H7J C12 C14 N17 109.500 3.000
H7J C16 C14 C15 111.000 3.000
H7J C16 C14 N17 110.000 3.000
H7J C15 C14 N17 110.000 3.000
H7J C14 C16 H163 109.470 3.000
H7J C14 C16 H162 109.470 3.000
H7J C14 C16 H161 109.470 3.000
H7J H163 C16 H162 109.470 3.000
H7J H163 C16 H161 109.470 3.000
H7J H162 C16 H161 109.470 3.000
H7J C14 C15 H15 108.340 3.000
H7J C14 C15 C26 111.000 3.000
H7J C14 C15 C27 111.000 3.000
H7J H15 C15 C26 108.340 3.000
H7J H15 C15 C27 108.340 3.000
H7J C26 C15 C27 111.000 3.000
H7J C15 C26 H263 109.470 3.000
H7J C15 C26 H262 109.470 3.000
H7J C15 C26 H261 109.470 3.000
H7J H263 C26 H262 109.470 3.000
H7J H263 C26 H261 109.470 3.000
H7J H262 C26 H261 109.470 3.000
H7J C15 C27 H273 109.470 3.000
H7J C15 C27 H272 109.470 3.000
H7J C15 C27 H271 109.470 3.000
H7J H273 C27 H272 109.470 3.000
H7J H273 C27 H271 109.470 3.000
H7J H272 C27 H271 109.470 3.000
H7J C14 N17 HN17 118.500 3.000
H7J C14 N17 C18 121.500 3.000
H7J HN17 N17 C18 120.000 3.000
H7J N17 C18 O25 123.000 3.000
H7J N17 C18 C19 120.000 3.000
H7J O25 C18 C19 120.500 3.000
H7J C18 C19 C20 120.000 3.000
H7J C18 C19 C24 120.000 3.000
H7J C20 C19 C24 120.000 3.000
H7J C19 C20 H20 120.000 3.000
H7J C19 C20 C21 120.000 3.000
H7J H20 C20 C21 120.000 3.000
H7J C20 C21 H21 120.000 3.000
H7J C20 C21 C22 120.000 3.000
H7J H21 C21 C22 120.000 3.000
H7J C21 C22 H22 120.000 3.000
H7J C21 C22 C23 120.000 3.000
H7J H22 C22 C23 120.000 3.000
H7J C22 C23 H23 120.000 3.000
H7J C22 C23 C24 120.000 3.000
H7J H23 C23 C24 120.000 3.000
H7J C23 C24 H24 120.000 3.000
H7J C23 C24 C19 120.000 3.000
H7J H24 C24 C19 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
H7J var_1 O C2 C H1 -90.016 20.000 1
H7J var_2 O C2 C4 N 94.994 20.000 3
H7J var_3 C2 C4 C5 C7 -65.010 20.000 3
H7J var_4 C4 C5 C7 C8 125.002 20.000 1
H7J CONST_1 C5 C7 C8 C9 179.979 0.000 0
H7J var_5 C7 C8 C9 H91 179.998 20.000 1
H7J var_6 C2 C4 N C13 -34.991 20.000 1
H7J CONST_2 C4 N N10 N11 180.000 0.000 0
H7J CONST_3 N N10 N11 C12 0.000 0.000 0
H7J CONST_4 C4 N C13 C12 180.000 0.000 0
H7J CONST_5 N C13 C12 C14 180.000 0.000 0
H7J CONST_6 C13 C12 N11 N10 0.000 0.000 0
H7J var_7 C13 C12 C14 N17 59.976 20.000 1
H7J var_8 C12 C14 C16 H161 59.934 20.000 1
H7J var_9 C12 C14 C15 C27 -55.008 20.000 1
H7J var_10 C14 C15 C26 H261 179.952 20.000 3
H7J var_11 C14 C15 C27 H271 60.004 20.000 3
H7J var_12 C12 C14 N17 C18 -179.979 20.000 1
H7J CONST_7 C14 N17 C18 C19 180.000 0.000 0
H7J var_13 N17 C18 C19 C20 -0.340 20.000 1
H7J CONST_8 C18 C19 C24 C23 180.000 0.000 0
H7J CONST_9 C18 C19 C20 C21 180.000 0.000 0
H7J CONST_10 C19 C20 C21 C22 0.000 0.000 0
H7J CONST_11 C20 C21 C22 C23 0.000 0.000 0
H7J CONST_12 C21 C22 C23 C24 0.000 0.000 0
H7J CONST_13 C22 C23 C24 C19 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
H7J chir_01 C14 N17 C16 C15 negativ
H7J chir_02 C15 C14 C27 C26 negativ
H7J chir_03 C4 N C2 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
H7J plan-1 C18 0.020
H7J plan-1 O25 0.020
H7J plan-1 C19 0.020
H7J plan-1 N17 0.020
H7J plan-1 HN17 0.020
H7J plan-2 C19 0.020
H7J plan-2 C18 0.020
H7J plan-2 C24 0.020
H7J plan-2 C20 0.020
H7J plan-2 C23 0.020
H7J plan-2 C22 0.020
H7J plan-2 C21 0.020
H7J plan-2 H24 0.020
H7J plan-2 H23 0.020
H7J plan-2 H22 0.020
H7J plan-2 H21 0.020
H7J plan-2 H20 0.020
H7J plan-3 N17 0.020
H7J plan-3 C18 0.020
H7J plan-3 C14 0.020
H7J plan-3 HN17 0.020
H7J plan-4 C12 0.020
H7J plan-4 C14 0.020
H7J plan-4 N11 0.020
H7J plan-4 C13 0.020
H7J plan-4 N10 0.020
H7J plan-4 N 0.020
H7J plan-4 H13 0.020
H7J plan-4 C4 0.020
H7J plan-5 C2 0.020
H7J plan-5 C4 0.020
H7J plan-5 C 0.020
H7J plan-5 O 0.020
H7J plan-6 C7 0.020
H7J plan-6 C5 0.020
H7J plan-6 C8 0.020
H7J plan-6 H7 0.020
H7J plan-6 C9 0.020
H7J plan-6 H8 0.020
# ------------------------------------------------------
|
