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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
AM3 AM3 '"(3Z,5S,6R,7S,8S,8aR)-3-(octylimino)' non-polymer 50 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AM3
#
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
AM3 O1 O OH1 0.000 0.000 0.000 0.000
AM3 H154 H H 0.000 0.860 -0.378 -0.230
AM3 C1 C CH1 0.000 -0.496 0.761 -1.104
AM3 H155 H H 0.000 0.195 1.584 -1.331
AM3 C2 C CH1 0.000 -0.654 -0.144 -2.335
AM3 H2 H H 0.000 -1.224 -1.042 -2.058
AM3 O2 O OH1 0.000 0.638 -0.530 -2.809
AM3 HC H H 0.000 1.108 -1.006 -2.111
AM3 C3 C CH1 0.000 -1.397 0.609 -3.438
AM3 H3 H H 0.000 -0.840 1.521 -3.693
AM3 O3 O OH1 0.000 -1.489 -0.224 -4.596
AM3 HB H H 0.000 -0.601 -0.466 -4.889
AM3 C4 C CH1 0.000 -2.807 0.991 -2.976
AM3 HA H H 0.000 -3.346 1.481 -3.798
AM3 O4 O OH1 0.000 -3.513 -0.184 -2.570
AM3 H4 H H 0.000 -3.586 -0.790 -3.320
AM3 N1 N N 0.000 -1.823 1.297 -0.785
AM3 C5 C CH1 0.000 -2.688 1.954 -1.792
AM3 H5 H H 0.000 -2.298 2.936 -2.094
AM3 C7 C C 0.000 -2.511 1.248 0.392
AM3 O6 O O2 0.000 -3.632 2.005 0.335
AM3 C6 C CH2 0.000 -4.035 2.069 -1.049
AM3 H62C H H 0.000 -4.515 3.015 -1.308
AM3 H61C H H 0.000 -4.684 1.241 -1.341
AM3 N2 N N 0.000 -2.139 0.562 1.433
AM3 C8 C CH2 0.000 -2.955 0.579 2.651
AM3 H81C H H 0.000 -3.778 1.285 2.527
AM3 H82C H H 0.000 -2.337 0.886 3.497
AM3 C9 C CH2 0.000 -3.516 -0.821 2.908
AM3 H91C H H 0.000 -2.691 -1.526 3.030
AM3 H92C H H 0.000 -4.132 -1.127 2.060
AM3 C10 C CH2 0.000 -4.367 -0.805 4.178
AM3 H101 H H 0.000 -5.191 -0.099 4.055
AM3 H102 H H 0.000 -3.750 -0.498 5.025
AM3 C11 C CH2 0.000 -4.928 -2.205 4.435
AM3 H111 H H 0.000 -4.103 -2.910 4.557
AM3 H112 H H 0.000 -5.544 -2.511 3.587
AM3 C12 C CH2 0.000 -5.779 -2.188 5.706
AM3 H121 H H 0.000 -6.603 -1.481 5.583
AM3 H122 H H 0.000 -5.162 -1.881 6.553
AM3 C13 C CH2 0.000 -6.340 -3.588 5.963
AM3 H131 H H 0.000 -5.516 -4.293 6.085
AM3 H132 H H 0.000 -6.957 -3.894 5.115
AM3 C14 C CH2 0.000 -7.192 -3.571 7.235
AM3 H141 H H 0.000 -8.016 -2.865 7.111
AM3 H142 H H 0.000 -6.575 -3.263 8.082
AM3 C15 C CH3 0.000 -7.752 -4.971 7.491
AM3 H153 H H 0.000 -6.954 -5.659 7.611
AM3 H152 H H 0.000 -8.342 -4.964 8.372
AM3 H151 H H 0.000 -8.352 -5.272 6.670
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
AM3 O1 n/a C1 START
AM3 H154 O1 . .
AM3 C1 O1 N1 .
AM3 H155 C1 . .
AM3 C2 C1 C3 .
AM3 H2 C2 . .
AM3 O2 C2 HC .
AM3 HC O2 . .
AM3 C3 C2 C4 .
AM3 H3 C3 . .
AM3 O3 C3 HB .
AM3 HB O3 . .
AM3 C4 C3 O4 .
AM3 HA C4 . .
AM3 O4 C4 H4 .
AM3 H4 O4 . .
AM3 N1 C1 C7 .
AM3 C5 N1 H5 .
AM3 H5 C5 . .
AM3 C7 N1 N2 .
AM3 O6 C7 C6 .
AM3 C6 O6 H61C .
AM3 H62C C6 . .
AM3 H61C C6 . .
AM3 N2 C7 C8 .
AM3 C8 N2 C9 .
AM3 H81C C8 . .
AM3 H82C C8 . .
AM3 C9 C8 C10 .
AM3 H91C C9 . .
AM3 H92C C9 . .
AM3 C10 C9 C11 .
AM3 H101 C10 . .
AM3 H102 C10 . .
AM3 C11 C10 C12 .
AM3 H111 C11 . .
AM3 H112 C11 . .
AM3 C12 C11 C13 .
AM3 H121 C12 . .
AM3 H122 C12 . .
AM3 C13 C12 C14 .
AM3 H131 C13 . .
AM3 H132 C13 . .
AM3 C14 C13 C15 .
AM3 H141 C14 . .
AM3 H142 C14 . .
AM3 C15 C14 H151 .
AM3 H153 C15 . .
AM3 H152 C15 . .
AM3 H151 C15 . END
AM3 C4 C5 . ADD
AM3 C5 C6 . 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
AM3 H154 O1 single 0.967 0.020
AM3 H155 C1 single 1.099 0.020
AM3 O4 C4 single 1.432 0.020
AM3 C4 C5 single 1.524 0.020
AM3 C5 C6 single 1.524 0.020
AM3 C6 O6 single 1.426 0.020
AM3 C4 C3 single 1.524 0.020
AM3 O3 C3 single 1.432 0.020
AM3 C3 C2 single 1.524 0.020
AM3 O2 C2 single 1.432 0.020
AM3 C2 C1 single 1.524 0.020
AM3 C1 O1 single 1.432 0.020
AM3 C5 N1 single 1.455 0.020
AM3 N1 C1 single 1.455 0.020
AM3 O6 C7 single 1.454 0.020
AM3 C7 N1 single 1.330 0.020
AM3 N2 C7 double 1.260 0.020
AM3 C8 N2 single 1.455 0.020
AM3 C9 C8 single 1.524 0.020
AM3 C10 C9 single 1.524 0.020
AM3 C11 C10 single 1.524 0.020
AM3 C12 C11 single 1.524 0.020
AM3 C13 C12 single 1.524 0.020
AM3 C14 C13 single 1.524 0.020
AM3 C15 C14 single 1.513 0.020
AM3 H4 O4 single 0.967 0.020
AM3 HA C4 single 1.099 0.020
AM3 H5 C5 single 1.099 0.020
AM3 H3 C3 single 1.099 0.020
AM3 H61C C6 single 1.092 0.020
AM3 H62C C6 single 1.092 0.020
AM3 HB O3 single 0.967 0.020
AM3 H2 C2 single 1.099 0.020
AM3 HC O2 single 0.967 0.020
AM3 H81C C8 single 1.092 0.020
AM3 H82C C8 single 1.092 0.020
AM3 H91C C9 single 1.092 0.020
AM3 H92C C9 single 1.092 0.020
AM3 H101 C10 single 1.092 0.020
AM3 H102 C10 single 1.092 0.020
AM3 H111 C11 single 1.092 0.020
AM3 H112 C11 single 1.092 0.020
AM3 H121 C12 single 1.092 0.020
AM3 H122 C12 single 1.092 0.020
AM3 H131 C13 single 1.092 0.020
AM3 H132 C13 single 1.092 0.020
AM3 H141 C14 single 1.092 0.020
AM3 H142 C14 single 1.092 0.020
AM3 H151 C15 single 1.059 0.020
AM3 H152 C15 single 1.059 0.020
AM3 H153 C15 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
AM3 H154 O1 C1 109.470 3.000
AM3 O1 C1 H155 109.470 3.000
AM3 O1 C1 C2 109.470 3.000
AM3 O1 C1 N1 109.500 3.000
AM3 H155 C1 C2 108.340 3.000
AM3 H155 C1 N1 109.470 3.000
AM3 C2 C1 N1 105.000 3.000
AM3 C1 C2 H2 108.340 3.000
AM3 C1 C2 O2 109.470 3.000
AM3 C1 C2 C3 111.000 3.000
AM3 H2 C2 O2 109.470 3.000
AM3 H2 C2 C3 108.340 3.000
AM3 O2 C2 C3 109.470 3.000
AM3 C2 O2 HC 109.470 3.000
AM3 C2 C3 H3 108.340 3.000
AM3 C2 C3 O3 109.470 3.000
AM3 C2 C3 C4 111.000 3.000
AM3 H3 C3 O3 109.470 3.000
AM3 H3 C3 C4 108.340 3.000
AM3 O3 C3 C4 109.470 3.000
AM3 C3 O3 HB 109.470 3.000
AM3 C3 C4 HA 108.340 3.000
AM3 C3 C4 O4 109.470 3.000
AM3 C3 C4 C5 111.000 3.000
AM3 HA C4 O4 109.470 3.000
AM3 HA C4 C5 108.340 3.000
AM3 O4 C4 C5 109.470 3.000
AM3 C4 O4 H4 109.470 3.000
AM3 C1 N1 C5 120.000 3.000
AM3 C1 N1 C7 121.000 3.000
AM3 C5 N1 C7 121.000 3.000
AM3 N1 C5 H5 109.470 3.000
AM3 N1 C5 C4 105.000 3.000
AM3 N1 C5 C6 105.000 3.000
AM3 C4 C5 C6 111.000 3.000
AM3 H5 C5 C4 108.340 3.000
AM3 H5 C5 C6 108.340 3.000
AM3 N1 C7 O6 120.000 3.000
AM3 N1 C7 N2 120.000 3.000
AM3 O6 C7 N2 120.000 3.000
AM3 C7 O6 C6 120.000 3.000
AM3 O6 C6 H62C 109.470 3.000
AM3 O6 C6 H61C 109.470 3.000
AM3 O6 C6 C5 109.470 3.000
AM3 H62C C6 H61C 107.900 3.000
AM3 H62C C6 C5 109.470 3.000
AM3 H61C C6 C5 109.470 3.000
AM3 C7 N2 C8 127.000 3.000
AM3 N2 C8 H81C 109.470 3.000
AM3 N2 C8 H82C 109.470 3.000
AM3 N2 C8 C9 105.000 3.000
AM3 H81C C8 H82C 107.900 3.000
AM3 H81C C8 C9 109.470 3.000
AM3 H82C C8 C9 109.470 3.000
AM3 C8 C9 H91C 109.470 3.000
AM3 C8 C9 H92C 109.470 3.000
AM3 C8 C9 C10 111.000 3.000
AM3 H91C C9 H92C 107.900 3.000
AM3 H91C C9 C10 109.470 3.000
AM3 H92C C9 C10 109.470 3.000
AM3 C9 C10 H101 109.470 3.000
AM3 C9 C10 H102 109.470 3.000
AM3 C9 C10 C11 111.000 3.000
AM3 H101 C10 H102 107.900 3.000
AM3 H101 C10 C11 109.470 3.000
AM3 H102 C10 C11 109.470 3.000
AM3 C10 C11 H111 109.470 3.000
AM3 C10 C11 H112 109.470 3.000
AM3 C10 C11 C12 111.000 3.000
AM3 H111 C11 H112 107.900 3.000
AM3 H111 C11 C12 109.470 3.000
AM3 H112 C11 C12 109.470 3.000
AM3 C11 C12 H121 109.470 3.000
AM3 C11 C12 H122 109.470 3.000
AM3 C11 C12 C13 111.000 3.000
AM3 H121 C12 H122 107.900 3.000
AM3 H121 C12 C13 109.470 3.000
AM3 H122 C12 C13 109.470 3.000
AM3 C12 C13 H131 109.470 3.000
AM3 C12 C13 H132 109.470 3.000
AM3 C12 C13 C14 111.000 3.000
AM3 H131 C13 H132 107.900 3.000
AM3 H131 C13 C14 109.470 3.000
AM3 H132 C13 C14 109.470 3.000
AM3 C13 C14 H141 109.470 3.000
AM3 C13 C14 H142 109.470 3.000
AM3 C13 C14 C15 111.000 3.000
AM3 H141 C14 H142 107.900 3.000
AM3 H141 C14 C15 109.470 3.000
AM3 H142 C14 C15 109.470 3.000
AM3 C14 C15 H153 109.470 3.000
AM3 C14 C15 H152 109.470 3.000
AM3 C14 C15 H151 109.470 3.000
AM3 H153 C15 H152 109.470 3.000
AM3 H153 C15 H151 109.470 3.000
AM3 H152 C15 H151 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
AM3 var_1 H154 O1 C1 N1 177.859 20.000 1
AM3 var_2 O1 C1 C2 C3 180.000 20.000 3
AM3 var_3 C1 C2 O2 HC 59.636 20.000 1
AM3 var_4 C1 C2 C3 C4 -60.000 20.000 3
AM3 var_5 C2 C3 O3 HB -58.838 20.000 1
AM3 var_6 C2 C3 C4 O4 -60.000 20.000 3
AM3 var_7 C3 C4 C5 N1 -60.000 20.000 3
AM3 var_8 C3 C4 O4 H4 -60.873 20.000 1
AM3 var_9 O1 C1 N1 C7 0.000 20.000 3
AM3 var_10 C1 N1 C5 C4 60.000 20.000 3
AM3 var_11 N1 C5 C6 O6 30.000 20.000 3
AM3 CONST_1 C1 N1 C7 N2 0.000 0.000 0
AM3 var_12 N1 C7 O6 C6 30.000 20.000 1
AM3 var_13 C7 O6 C6 C5 -30.000 20.000 1
AM3 CONST_2 N1 C7 N2 C8 180.000 0.000 0
AM3 var_14 C7 N2 C8 C9 115.036 20.000 1
AM3 var_15 N2 C8 C9 C10 179.994 20.000 3
AM3 var_16 C8 C9 C10 C11 179.994 20.000 3
AM3 var_17 C9 C10 C11 C12 179.992 20.000 3
AM3 var_18 C10 C11 C12 C13 180.000 20.000 3
AM3 var_19 C11 C12 C13 C14 180.000 20.000 3
AM3 var_20 C12 C13 C14 C15 -179.974 20.000 3
AM3 var_21 C13 C14 C15 H151 -60.043 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
AM3 chir_01 C4 O4 C5 C3 negativ
AM3 chir_02 C5 C4 C6 N1 negativ
AM3 chir_03 C3 C4 O3 C2 positiv
AM3 chir_04 C2 C3 O2 C1 negativ
AM3 chir_05 C1 C2 O1 N1 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
AM3 plan-1 N1 0.020
AM3 plan-1 C5 0.020
AM3 plan-1 C1 0.020
AM3 plan-1 C7 0.020
AM3 plan-2 C7 0.020
AM3 plan-2 O6 0.020
AM3 plan-2 N1 0.020
AM3 plan-2 N2 0.020
AM3 plan-2 C8 0.020
# ------------------------------------------------------
|
