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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
AMN AMN '9-DEOXY-9-AMINO-2-O-METHYL-5-N-ACETY' non-polymer 43 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AMN
#
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
AMN O10 O O 0.000 0.000 0.000 0.000
AMN C10 C C 0.000 -0.675 -0.954 -0.321
AMN C11 C CH3 0.000 -0.095 -2.021 -1.214
AMN H113 H H 0.000 -0.112 -2.953 -0.709
AMN H112 H H 0.000 -0.669 -2.092 -2.101
AMN H111 H H 0.000 0.905 -1.772 -1.460
AMN N5 N NH1 0.000 -1.944 -1.061 0.119
AMN HN5 H H 0.000 -2.506 -1.856 -0.149
AMN C5 C CH1 0.000 -2.508 -0.025 0.987
AMN H5 H H 0.000 -2.043 0.943 0.754
AMN C4 C CH1 0.000 -2.241 -0.382 2.453
AMN H4 H H 0.000 -2.614 -1.395 2.660
AMN O4 O OH1 0.000 -0.837 -0.325 2.715
AMN HO4 H H 0.000 -0.675 -0.540 3.644
AMN C3 C CH2 0.000 -2.973 0.627 3.345
AMN H32 H H 0.000 -2.532 1.618 3.217
AMN H31 H H 0.000 -2.887 0.324 4.390
AMN C6 C CH1 0.000 -4.018 0.067 0.764
AMN H6 H H 0.000 -4.484 -0.895 1.020
AMN C7 C CH1 0.000 -4.297 0.391 -0.704
AMN H7 H H 0.000 -3.880 -0.403 -1.340
AMN O7 O OH1 0.000 -3.689 1.640 -1.040
AMN HO7 H H 0.000 -4.056 2.337 -0.480
AMN C8 C CH1 0.000 -5.807 0.484 -0.929
AMN H8 H H 0.000 -6.224 1.277 -0.293
AMN O8 O OH1 0.000 -6.415 -0.766 -0.594
AMN HO8 H H 0.000 -6.047 -1.463 -1.154
AMN C9 C CH2 0.000 -6.086 0.807 -2.398
AMN H91 H H 0.000 -5.671 0.018 -3.029
AMN H92 H H 0.000 -5.620 1.760 -2.655
AMN N9 N NH2 0.000 -7.536 0.896 -2.614
AMN HN92 H H 0.000 -8.178 0.749 -1.844
AMN HN91 H H 0.000 -7.904 1.104 -3.535
AMN O6 O O2 0.000 -4.568 1.093 1.587
AMN C2 C CT 0.000 -4.448 0.669 2.943
AMN C1 C C 0.000 -5.046 -0.705 3.091
AMN O1B O OC -0.500 -4.689 -1.445 4.034
AMN O1A O OC -0.500 -5.901 -1.107 2.271
AMN O2 O O2 0.000 -5.145 1.584 3.791
AMN C12 C CH3 0.000 -6.496 1.626 3.329
AMN H123 H H 0.000 -6.510 1.862 2.297
AMN H122 H H 0.000 -6.952 0.682 3.481
AMN H121 H H 0.000 -7.031 2.366 3.867
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
AMN O10 n/a C10 START
AMN C10 O10 N5 .
AMN C11 C10 H111 .
AMN H113 C11 . .
AMN H112 C11 . .
AMN H111 C11 . .
AMN N5 C10 C5 .
AMN HN5 N5 . .
AMN C5 N5 C6 .
AMN H5 C5 . .
AMN C4 C5 C3 .
AMN H4 C4 . .
AMN O4 C4 HO4 .
AMN HO4 O4 . .
AMN C3 C4 H31 .
AMN H32 C3 . .
AMN H31 C3 . .
AMN C6 C5 O6 .
AMN H6 C6 . .
AMN C7 C6 C8 .
AMN H7 C7 . .
AMN O7 C7 HO7 .
AMN HO7 O7 . .
AMN C8 C7 C9 .
AMN H8 C8 . .
AMN O8 C8 HO8 .
AMN HO8 O8 . .
AMN C9 C8 N9 .
AMN H91 C9 . .
AMN H92 C9 . .
AMN N9 C9 HN91 .
AMN HN92 N9 . .
AMN HN91 N9 . .
AMN O6 C6 C2 .
AMN C2 O6 O2 .
AMN C1 C2 O1A .
AMN O1B C1 . .
AMN O1A C1 . .
AMN O2 C2 C12 .
AMN C12 O2 H121 .
AMN H123 C12 . .
AMN H122 C12 . .
AMN H121 C12 . END
AMN C2 C3 . 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
AMN C1 C2 single 1.507 0.020
AMN O1A C1 deloc 1.250 0.020
AMN O1B C1 deloc 1.250 0.020
AMN C2 C3 single 1.524 0.020
AMN O2 C2 single 1.426 0.020
AMN C2 O6 single 1.426 0.020
AMN C3 C4 single 1.524 0.020
AMN H31 C3 single 1.092 0.020
AMN H32 C3 single 1.092 0.020
AMN C4 C5 single 1.524 0.020
AMN O4 C4 single 1.432 0.020
AMN H4 C4 single 1.099 0.020
AMN C6 C5 single 1.524 0.020
AMN C5 N5 single 1.450 0.020
AMN H5 C5 single 1.099 0.020
AMN C7 C6 single 1.524 0.020
AMN O6 C6 single 1.426 0.020
AMN H6 C6 single 1.099 0.020
AMN C8 C7 single 1.524 0.020
AMN O7 C7 single 1.432 0.020
AMN H7 C7 single 1.099 0.020
AMN C9 C8 single 1.524 0.020
AMN O8 C8 single 1.432 0.020
AMN H8 C8 single 1.099 0.020
AMN N9 C9 single 1.450 0.020
AMN H91 C9 single 1.092 0.020
AMN H92 C9 single 1.092 0.020
AMN C11 C10 single 1.500 0.020
AMN N5 C10 single 1.330 0.020
AMN C10 O10 double 1.220 0.020
AMN H111 C11 single 1.059 0.020
AMN H112 C11 single 1.059 0.020
AMN H113 C11 single 1.059 0.020
AMN C12 O2 single 1.426 0.020
AMN H121 C12 single 1.059 0.020
AMN H122 C12 single 1.059 0.020
AMN H123 C12 single 1.059 0.020
AMN HN5 N5 single 1.010 0.020
AMN HN91 N9 single 1.010 0.020
AMN HN92 N9 single 1.010 0.020
AMN HO4 O4 single 0.967 0.020
AMN HO7 O7 single 0.967 0.020
AMN HO8 O8 single 0.967 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
AMN O10 C10 C11 123.000 3.000
AMN O10 C10 N5 123.000 3.000
AMN C11 C10 N5 116.500 3.000
AMN C10 C11 H113 109.470 3.000
AMN C10 C11 H112 109.470 3.000
AMN C10 C11 H111 109.470 3.000
AMN H113 C11 H112 109.470 3.000
AMN H113 C11 H111 109.470 3.000
AMN H112 C11 H111 109.470 3.000
AMN C10 N5 HN5 120.000 3.000
AMN C10 N5 C5 121.500 3.000
AMN HN5 N5 C5 118.500 3.000
AMN N5 C5 H5 108.550 3.000
AMN N5 C5 C4 110.000 3.000
AMN N5 C5 C6 110.000 3.000
AMN H5 C5 C4 108.340 3.000
AMN H5 C5 C6 108.340 3.000
AMN C4 C5 C6 111.000 3.000
AMN C5 C4 H4 108.340 3.000
AMN C5 C4 O4 109.470 3.000
AMN C5 C4 C3 111.000 3.000
AMN H4 C4 O4 109.470 3.000
AMN H4 C4 C3 108.340 3.000
AMN O4 C4 C3 109.470 3.000
AMN C4 O4 HO4 109.470 3.000
AMN C4 C3 H32 109.470 3.000
AMN C4 C3 H31 109.470 3.000
AMN C4 C3 C2 111.000 3.000
AMN H32 C3 H31 107.900 3.000
AMN H32 C3 C2 109.470 3.000
AMN H31 C3 C2 109.470 3.000
AMN C5 C6 H6 108.340 3.000
AMN C5 C6 C7 111.000 3.000
AMN C5 C6 O6 109.470 3.000
AMN H6 C6 C7 108.340 3.000
AMN H6 C6 O6 109.470 3.000
AMN C7 C6 O6 109.470 3.000
AMN C6 C7 H7 108.340 3.000
AMN C6 C7 O7 109.470 3.000
AMN C6 C7 C8 111.000 3.000
AMN H7 C7 O7 109.470 3.000
AMN H7 C7 C8 108.340 3.000
AMN O7 C7 C8 109.470 3.000
AMN C7 O7 HO7 109.470 3.000
AMN C7 C8 H8 108.340 3.000
AMN C7 C8 O8 109.470 3.000
AMN C7 C8 C9 111.000 3.000
AMN H8 C8 O8 109.470 3.000
AMN H8 C8 C9 108.340 3.000
AMN O8 C8 C9 109.470 3.000
AMN C8 O8 HO8 109.470 3.000
AMN C8 C9 H91 109.470 3.000
AMN C8 C9 H92 109.470 3.000
AMN C8 C9 N9 109.470 3.000
AMN H91 C9 H92 107.900 3.000
AMN H91 C9 N9 109.470 3.000
AMN H92 C9 N9 109.470 3.000
AMN C9 N9 HN92 120.000 3.000
AMN C9 N9 HN91 120.000 3.000
AMN HN92 N9 HN91 120.000 3.000
AMN C6 O6 C2 111.800 3.000
AMN O6 C2 C1 109.470 3.000
AMN O6 C2 O2 109.500 3.000
AMN O6 C2 C3 109.470 3.000
AMN C1 C2 O2 109.470 3.000
AMN C1 C2 C3 109.470 3.000
AMN O2 C2 C3 109.470 3.000
AMN C2 C1 O1B 118.500 3.000
AMN C2 C1 O1A 118.500 3.000
AMN O1B C1 O1A 123.000 3.000
AMN C2 O2 C12 120.000 3.000
AMN O2 C12 H123 109.470 3.000
AMN O2 C12 H122 109.470 3.000
AMN O2 C12 H121 109.470 3.000
AMN H123 C12 H122 109.470 3.000
AMN H123 C12 H121 109.470 3.000
AMN H122 C12 H121 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
AMN var_1 O10 C10 C11 H111 -0.047 20.000 1
AMN CONST_1 O10 C10 N5 C5 0.000 0.000 0
AMN var_2 C10 N5 C5 C6 150.417 20.000 3
AMN var_3 N5 C5 C4 C3 180.000 20.000 3
AMN var_4 C5 C4 O4 HO4 179.297 20.000 1
AMN var_5 C5 C4 C3 C2 60.000 20.000 3
AMN var_6 N5 C5 C6 O6 180.000 20.000 3
AMN var_7 C5 C6 C7 C8 -179.965 20.000 3
AMN var_8 C6 C7 O7 HO7 -59.981 20.000 1
AMN var_9 C6 C7 C8 C9 -179.990 20.000 3
AMN var_10 C7 C8 O8 HO8 -59.959 20.000 1
AMN var_11 C7 C8 C9 N9 179.976 20.000 3
AMN var_12 C8 C9 N9 HN91 179.989 20.000 1
AMN var_13 C5 C6 O6 C2 -60.000 20.000 1
AMN var_14 C6 O6 C2 O2 180.000 20.000 1
AMN var_15 O6 C2 C3 C4 -60.000 20.000 1
AMN var_16 O6 C2 C1 O1A -23.164 20.000 1
AMN var_17 O6 C2 O2 C12 56.994 20.000 1
AMN var_18 C2 O2 C12 H121 -174.386 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
AMN chir_01 C2 C1 C3 O2 positiv
AMN chir_02 C4 C3 C5 O4 negativ
AMN chir_03 C5 C4 C6 N5 positiv
AMN chir_04 C6 C5 C7 O6 positiv
AMN chir_05 C7 C6 C8 O7 negativ
AMN chir_06 C8 C7 C9 O8 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
AMN plan-1 C1 0.020
AMN plan-1 C2 0.020
AMN plan-1 O1A 0.020
AMN plan-1 O1B 0.020
AMN plan-2 C10 0.020
AMN plan-2 C11 0.020
AMN plan-2 N5 0.020
AMN plan-2 O10 0.020
AMN plan-2 HN5 0.020
AMN plan-3 N5 0.020
AMN plan-3 C5 0.020
AMN plan-3 C10 0.020
AMN plan-3 HN5 0.020
AMN plan-4 N9 0.020
AMN plan-4 C9 0.020
AMN plan-4 HN91 0.020
AMN plan-4 HN92 0.020
# ------------------------------------------------------
|
