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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
AHT AHT '4-(2,5-DIAMINO-5-HYDROXY-PENTYL)-PHE' non-polymer 33 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AHT
#
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
AHT O2 O OH1 0.000 0.000 0.000 0.000
AHT HO2 H H 0.000 -0.015 -0.546 0.798
AHT C2 C CH1 0.000 -0.671 1.235 0.257
AHT HC22 H H 0.000 -0.654 1.856 -0.650
AHT N2 N NH2 0.000 0.010 1.945 1.349
AHT HN22 H H 0.000 0.456 2.839 1.179
AHT HN21 H H 0.000 0.038 1.546 2.280
AHT C1 C CH2 0.000 -2.121 0.956 0.657
AHT H11 H H 0.000 -2.607 1.892 0.939
AHT H12 H H 0.000 -2.138 0.268 1.505
AHT C C CH2 0.000 -2.863 0.329 -0.525
AHT HC1 H H 0.000 -2.375 -0.606 -0.807
AHT HC2 H H 0.000 -2.845 1.018 -1.372
AHT CA C CH1 0.000 -4.314 0.050 -0.125
AHT HA H H 0.000 -4.330 -0.571 0.782
AHT N N NH2 0.000 -5.003 1.319 0.139
AHT H2 H H 0.000 -5.782 1.609 -0.441
AHT H H H 0.000 -4.705 1.913 0.904
AHT CB C CH2 0.000 -5.023 -0.690 -1.261
AHT HB2 H H 0.000 -4.460 -1.590 -1.516
AHT HB3 H H 0.000 -5.084 -0.039 -2.136
AHT CG C CR6 0.000 -6.412 -1.073 -0.821
AHT CD2 C CR16 0.000 -6.630 -2.295 -0.209
AHT HD2 H H 0.000 -5.802 -2.973 -0.046
AHT CE2 C CR16 0.000 -7.901 -2.649 0.194
AHT HE2 H H 0.000 -8.071 -3.606 0.672
AHT CZ C CR6 0.000 -8.962 -1.779 -0.013
AHT OH O OH1 0.000 -10.215 -2.125 0.384
AHT HH H H 0.000 -10.663 -2.592 -0.335
AHT CE1 C CR16 0.000 -8.742 -0.557 -0.632
AHT HE1 H H 0.000 -9.569 0.122 -0.800
AHT CD1 C CR16 0.000 -7.468 -0.207 -1.035
AHT HD1 H H 0.000 -7.296 0.747 -1.518
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
AHT O2 n/a C2 START
AHT HO2 O2 . .
AHT C2 O2 C1 .
AHT HC22 C2 . .
AHT N2 C2 HN21 .
AHT HN22 N2 . .
AHT HN21 N2 . .
AHT C1 C2 C .
AHT H11 C1 . .
AHT H12 C1 . .
AHT C C1 CA .
AHT HC1 C . .
AHT HC2 C . .
AHT CA C CB .
AHT HA CA . .
AHT N CA H .
AHT H2 N . .
AHT H N . .
AHT CB CA CG .
AHT HB2 CB . .
AHT HB3 CB . .
AHT CG CB CD2 .
AHT CD2 CG CE2 .
AHT HD2 CD2 . .
AHT CE2 CD2 CZ .
AHT HE2 CE2 . .
AHT CZ CE2 CE1 .
AHT OH CZ HH .
AHT HH OH . .
AHT CE1 CZ CD1 .
AHT HE1 CE1 . .
AHT CD1 CE1 HD1 .
AHT HD1 CD1 . END
AHT CG CD1 . 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
AHT N CA single 1.450 0.020
AHT H N single 1.010 0.020
AHT H2 N single 1.010 0.020
AHT CA C single 1.524 0.020
AHT CB CA single 1.524 0.020
AHT HA CA single 1.099 0.020
AHT C C1 single 1.524 0.020
AHT HC1 C single 1.092 0.020
AHT HC2 C single 1.092 0.020
AHT CG CB single 1.511 0.020
AHT HB2 CB single 1.092 0.020
AHT HB3 CB single 1.092 0.020
AHT CG CD1 double 1.390 0.020
AHT CD2 CG single 1.390 0.020
AHT CD1 CE1 single 1.390 0.020
AHT HD1 CD1 single 1.083 0.020
AHT CE2 CD2 double 1.390 0.020
AHT HD2 CD2 single 1.083 0.020
AHT CE1 CZ double 1.390 0.020
AHT HE1 CE1 single 1.083 0.020
AHT CZ CE2 single 1.390 0.020
AHT HE2 CE2 single 1.083 0.020
AHT OH CZ single 1.362 0.020
AHT HH OH single 0.967 0.020
AHT C1 C2 single 1.524 0.020
AHT H11 C1 single 1.092 0.020
AHT H12 C1 single 1.092 0.020
AHT C2 O2 single 1.432 0.020
AHT N2 C2 single 1.450 0.020
AHT HC22 C2 single 1.099 0.020
AHT HO2 O2 single 0.967 0.020
AHT HN21 N2 single 1.010 0.020
AHT HN22 N2 single 1.010 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
AHT HO2 O2 C2 109.470 3.000
AHT O2 C2 HC22 109.470 3.000
AHT O2 C2 N2 109.500 3.000
AHT O2 C2 C1 109.470 3.000
AHT HC22 C2 N2 109.470 3.000
AHT HC22 C2 C1 108.340 3.000
AHT N2 C2 C1 109.470 3.000
AHT C2 N2 HN22 120.000 3.000
AHT C2 N2 HN21 120.000 3.000
AHT HN22 N2 HN21 120.000 3.000
AHT C2 C1 H11 109.470 3.000
AHT C2 C1 H12 109.470 3.000
AHT C2 C1 C 111.000 3.000
AHT H11 C1 H12 107.900 3.000
AHT H11 C1 C 109.470 3.000
AHT H12 C1 C 109.470 3.000
AHT C1 C HC1 109.470 3.000
AHT C1 C HC2 109.470 3.000
AHT C1 C CA 111.000 3.000
AHT HC1 C HC2 107.900 3.000
AHT HC1 C CA 109.470 3.000
AHT HC2 C CA 109.470 3.000
AHT C CA HA 108.340 3.000
AHT C CA N 109.470 3.000
AHT C CA CB 109.470 3.000
AHT HA CA N 109.470 3.000
AHT HA CA CB 108.340 3.000
AHT N CA CB 109.470 3.000
AHT CA N H2 120.000 3.000
AHT CA N H 120.000 3.000
AHT H2 N H 120.000 3.000
AHT CA CB HB2 109.470 3.000
AHT CA CB HB3 109.470 3.000
AHT CA CB CG 109.470 3.000
AHT HB2 CB HB3 107.900 3.000
AHT HB2 CB CG 109.470 3.000
AHT HB3 CB CG 109.470 3.000
AHT CB CG CD2 120.000 3.000
AHT CB CG CD1 120.000 3.000
AHT CD2 CG CD1 120.000 3.000
AHT CG CD2 HD2 120.000 3.000
AHT CG CD2 CE2 120.000 3.000
AHT HD2 CD2 CE2 120.000 3.000
AHT CD2 CE2 HE2 120.000 3.000
AHT CD2 CE2 CZ 120.000 3.000
AHT HE2 CE2 CZ 120.000 3.000
AHT CE2 CZ OH 120.000 3.000
AHT CE2 CZ CE1 120.000 3.000
AHT OH CZ CE1 120.000 3.000
AHT CZ OH HH 109.470 3.000
AHT CZ CE1 HE1 120.000 3.000
AHT CZ CE1 CD1 120.000 3.000
AHT HE1 CE1 CD1 120.000 3.000
AHT CE1 CD1 HD1 120.000 3.000
AHT CE1 CD1 CG 120.000 3.000
AHT HD1 CD1 CG 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
AHT var_1 HO2 O2 C2 C1 -60.004 20.000 1
AHT var_2 O2 C2 N2 HN21 -63.956 20.000 1
AHT var_3 O2 C2 C1 C -64.974 20.000 3
AHT var_4 C2 C1 C CA 180.000 20.000 3
AHT var_5 C1 C CA CB -174.967 20.000 3
AHT var_6 C CA N H -63.914 20.000 1
AHT var_7 C CA CB CG 175.004 20.000 3
AHT var_8 CA CB CG CD2 -90.352 20.000 2
AHT CONST_1 CB CG CD1 CE1 180.000 0.000 0
AHT CONST_2 CB CG CD2 CE2 180.000 0.000 0
AHT CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
AHT CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
AHT var_9 CE2 CZ OH HH -89.713 20.000 1
AHT CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
AHT CONST_6 CZ CE1 CD1 CG 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
AHT chir_01 CA N C CB positiv
AHT chir_02 C2 C1 O2 N2 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
AHT plan-1 N 0.020
AHT plan-1 CA 0.020
AHT plan-1 H 0.020
AHT plan-1 H2 0.020
AHT plan-2 CG 0.020
AHT plan-2 CB 0.020
AHT plan-2 CD1 0.020
AHT plan-2 CD2 0.020
AHT plan-2 CE1 0.020
AHT plan-2 CE2 0.020
AHT plan-2 CZ 0.020
AHT plan-2 HD1 0.020
AHT plan-2 HD2 0.020
AHT plan-2 HE1 0.020
AHT plan-2 HE2 0.020
AHT plan-2 OH 0.020
AHT plan-3 N2 0.020
AHT plan-3 C2 0.020
AHT plan-3 HN21 0.020
AHT plan-3 HN22 0.020
# ------------------------------------------------------
|
