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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
X9Q X9Q '"{(2S)-2-[(1S)-1-AMINOETHYL]-4-BENZY' non-polymer 36 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_X9Q
#
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
X9Q OXT O OC -0.500 0.000 0.000 0.000
X9Q C3 C C 0.000 -1.250 -0.023 -0.039
X9Q O3 O OC -0.500 -1.853 0.432 -1.036
X9Q CA3 C CH2 0.000 -2.030 -0.598 1.116
X9Q HA31 H H 0.000 -1.803 -0.035 2.024
X9Q HA32 H H 0.000 -1.749 -1.644 1.258
X9Q N3 N NR5 0.000 -3.464 -0.510 0.829
X9Q C2 C CR5 0.000 -4.224 -1.435 0.207
X9Q O2 O O 0.000 -3.835 -2.503 -0.218
X9Q C1 C CH1 0.000 -4.362 0.606 1.158
X9Q H1 H H 0.000 -4.391 0.760 2.245
X9Q CA1 C CH1 0.000 -3.888 1.882 0.458
X9Q HA1 H H 0.000 -2.848 2.092 0.745
X9Q N1 N NH2 0.000 -3.966 1.698 -0.998
X9Q HN12 H H 0.000 -3.144 1.832 -1.575
X9Q HN11 H H 0.000 -4.842 1.437 -1.434
X9Q CB1 C CH3 0.000 -4.779 3.054 0.873
X9Q HB13 H H 0.000 -4.723 3.186 1.923
X9Q HB12 H H 0.000 -4.451 3.937 0.389
X9Q HB11 H H 0.000 -5.781 2.852 0.597
X9Q N2 N NRD5 0.000 -5.690 0.228 0.667
X9Q CA2 C CR5 0.000 -5.614 -0.929 0.132
X9Q CB2 C CH2 0.000 -6.768 -1.670 -0.491
X9Q HB21 H H 0.000 -6.916 -2.617 0.031
X9Q HB22 H H 0.000 -6.550 -1.865 -1.543
X9Q CG2 C CR6 0.000 -8.018 -0.833 -0.382
X9Q CD1 C CR16 0.000 -8.345 0.055 -1.390
X9Q HD1 H H 0.000 -7.703 0.152 -2.256
X9Q CD2 C CR16 0.000 -8.839 -0.958 0.723
X9Q HD2 H H 0.000 -8.584 -1.656 1.510
X9Q CE2 C CR16 0.000 -9.984 -0.191 0.823
X9Q HE2 H H 0.000 -10.626 -0.286 1.690
X9Q CZ C CR16 0.000 -10.310 0.698 -0.184
X9Q HZ H H 0.000 -11.208 1.299 -0.105
X9Q CE1 C CR16 0.000 -9.491 0.821 -1.291
X9Q HE1 H H 0.000 -9.748 1.517 -2.080
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
X9Q OXT n/a C3 START
X9Q C3 OXT CA3 .
X9Q O3 C3 . .
X9Q CA3 C3 N3 .
X9Q HA31 CA3 . .
X9Q HA32 CA3 . .
X9Q N3 CA3 C1 .
X9Q C2 N3 O2 .
X9Q O2 C2 . .
X9Q C1 N3 N2 .
X9Q H1 C1 . .
X9Q CA1 C1 CB1 .
X9Q HA1 CA1 . .
X9Q N1 CA1 HN11 .
X9Q HN12 N1 . .
X9Q HN11 N1 . .
X9Q CB1 CA1 HB11 .
X9Q HB13 CB1 . .
X9Q HB12 CB1 . .
X9Q HB11 CB1 . .
X9Q N2 C1 CA2 .
X9Q CA2 N2 CB2 .
X9Q CB2 CA2 CG2 .
X9Q HB21 CB2 . .
X9Q HB22 CB2 . .
X9Q CG2 CB2 CD2 .
X9Q CD1 CG2 HD1 .
X9Q HD1 CD1 . .
X9Q CD2 CG2 CE2 .
X9Q HD2 CD2 . .
X9Q CE2 CD2 CZ .
X9Q HE2 CE2 . .
X9Q CZ CE2 CE1 .
X9Q HZ CZ . .
X9Q CE1 CZ HE1 .
X9Q HE1 CE1 . END
X9Q CD1 CE1 . ADD
X9Q CA2 C2 . 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
X9Q CD1 CE1 single 1.390 0.020
X9Q CD1 CG2 double 1.390 0.020
X9Q HD1 CD1 single 1.083 0.020
X9Q CE1 CZ double 1.390 0.020
X9Q HE1 CE1 single 1.083 0.020
X9Q CZ CE2 single 1.390 0.020
X9Q HZ CZ single 1.083 0.020
X9Q CE2 CD2 double 1.390 0.020
X9Q HE2 CE2 single 1.083 0.020
X9Q CD2 CG2 single 1.390 0.020
X9Q HD2 CD2 single 1.083 0.020
X9Q CG2 CB2 single 1.511 0.020
X9Q CB2 CA2 single 1.510 0.020
X9Q HB21 CB2 single 1.092 0.020
X9Q HB22 CB2 single 1.092 0.020
X9Q CA2 N2 double 1.350 0.020
X9Q CA2 C2 single 1.490 0.020
X9Q C2 N3 single 1.337 0.020
X9Q O2 C2 double 1.285 0.020
X9Q N2 C1 single 1.467 0.020
X9Q CA1 C1 single 1.524 0.020
X9Q C1 N3 single 1.485 0.020
X9Q H1 C1 single 1.099 0.020
X9Q CB1 CA1 single 1.524 0.020
X9Q N1 CA1 single 1.450 0.020
X9Q HA1 CA1 single 1.099 0.020
X9Q HB11 CB1 single 1.059 0.020
X9Q HB12 CB1 single 1.059 0.020
X9Q HB13 CB1 single 1.059 0.020
X9Q HN11 N1 single 1.010 0.020
X9Q HN12 N1 single 1.010 0.020
X9Q N3 CA3 single 1.462 0.020
X9Q CA3 C3 single 1.510 0.020
X9Q HA31 CA3 single 1.092 0.020
X9Q HA32 CA3 single 1.092 0.020
X9Q C3 OXT deloc 1.250 0.020
X9Q O3 C3 deloc 1.250 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
X9Q OXT C3 O3 123.000 3.000
X9Q OXT C3 CA3 118.500 3.000
X9Q O3 C3 CA3 118.500 3.000
X9Q C3 CA3 HA31 109.470 3.000
X9Q C3 CA3 HA32 109.470 3.000
X9Q C3 CA3 N3 109.500 3.000
X9Q HA31 CA3 HA32 107.900 3.000
X9Q HA31 CA3 N3 109.500 3.000
X9Q HA32 CA3 N3 109.500 3.000
X9Q CA3 N3 C2 126.000 3.000
X9Q CA3 N3 C1 108.000 3.000
X9Q C2 N3 C1 126.000 3.000
X9Q N3 C2 O2 108.000 3.000
X9Q N3 C2 CA2 108.000 3.000
X9Q O2 C2 CA2 108.000 3.000
X9Q N3 C1 H1 109.470 3.000
X9Q N3 C1 CA1 109.470 3.000
X9Q N3 C1 N2 109.500 3.000
X9Q H1 C1 CA1 108.340 3.000
X9Q H1 C1 N2 109.500 3.000
X9Q CA1 C1 N2 109.500 3.000
X9Q C1 CA1 HA1 108.340 3.000
X9Q C1 CA1 N1 109.470 3.000
X9Q C1 CA1 CB1 111.000 3.000
X9Q HA1 CA1 N1 109.470 3.000
X9Q HA1 CA1 CB1 108.340 3.000
X9Q N1 CA1 CB1 109.470 3.000
X9Q CA1 N1 HN12 120.000 3.000
X9Q CA1 N1 HN11 120.000 3.000
X9Q HN12 N1 HN11 120.000 3.000
X9Q CA1 CB1 HB13 109.470 3.000
X9Q CA1 CB1 HB12 109.470 3.000
X9Q CA1 CB1 HB11 109.470 3.000
X9Q HB13 CB1 HB12 109.470 3.000
X9Q HB13 CB1 HB11 109.470 3.000
X9Q HB12 CB1 HB11 109.470 3.000
X9Q C1 N2 CA2 108.000 3.000
X9Q N2 CA2 CB2 126.000 3.000
X9Q N2 CA2 C2 108.000 3.000
X9Q CB2 CA2 C2 126.000 3.000
X9Q CA2 CB2 HB21 109.470 3.000
X9Q CA2 CB2 HB22 109.470 3.000
X9Q CA2 CB2 CG2 109.500 3.000
X9Q HB21 CB2 HB22 107.900 3.000
X9Q HB21 CB2 CG2 109.470 3.000
X9Q HB22 CB2 CG2 109.470 3.000
X9Q CB2 CG2 CD1 120.000 3.000
X9Q CB2 CG2 CD2 120.000 3.000
X9Q CD1 CG2 CD2 120.000 3.000
X9Q CG2 CD1 HD1 120.000 3.000
X9Q CG2 CD1 CE1 120.000 3.000
X9Q HD1 CD1 CE1 120.000 3.000
X9Q CG2 CD2 HD2 120.000 3.000
X9Q CG2 CD2 CE2 120.000 3.000
X9Q HD2 CD2 CE2 120.000 3.000
X9Q CD2 CE2 HE2 120.000 3.000
X9Q CD2 CE2 CZ 120.000 3.000
X9Q HE2 CE2 CZ 120.000 3.000
X9Q CE2 CZ HZ 120.000 3.000
X9Q CE2 CZ CE1 120.000 3.000
X9Q HZ CZ CE1 120.000 3.000
X9Q CZ CE1 HE1 120.000 3.000
X9Q CZ CE1 CD1 120.000 3.000
X9Q HE1 CE1 CD1 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
X9Q var_1 OXT C3 CA3 N3 -179.962 20.000 3
X9Q var_2 C3 CA3 N3 C1 -89.765 20.000 1
X9Q CONST_1 CA3 N3 C2 O2 0.000 0.000 0
X9Q CONST_2 CA3 N3 C1 N2 180.000 0.000 0
X9Q var_3 N3 C1 CA1 CB1 -176.599 20.000 3
X9Q var_4 C1 CA1 N1 HN11 56.107 20.000 1
X9Q var_5 C1 CA1 CB1 HB11 -59.999 20.000 3
X9Q CONST_3 N3 C1 N2 CA2 0.000 0.000 0
X9Q CONST_4 C1 N2 CA2 CB2 180.000 0.000 0
X9Q CONST_5 N2 CA2 C2 N3 0.000 0.000 0
X9Q var_6 N2 CA2 CB2 CG2 -0.013 20.000 2
X9Q var_7 CA2 CB2 CG2 CD2 -90.150 20.000 2
X9Q CONST_6 CB2 CG2 CD1 CE1 180.000 0.000 0
X9Q CONST_7 CG2 CD1 CE1 CZ 0.000 0.000 0
X9Q CONST_8 CB2 CG2 CD2 CE2 180.000 0.000 0
X9Q CONST_9 CG2 CD2 CE2 CZ 0.000 0.000 0
X9Q CONST_10 CD2 CE2 CZ CE1 0.000 0.000 0
X9Q CONST_11 CE2 CZ CE1 CD1 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
X9Q chir_01 C1 N2 CA1 N3 positiv
X9Q chir_02 CA1 C1 CB1 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
X9Q plan-1 CD1 0.020
X9Q plan-1 CE1 0.020
X9Q plan-1 CG2 0.020
X9Q plan-1 HD1 0.020
X9Q plan-1 CZ 0.020
X9Q plan-1 CE2 0.020
X9Q plan-1 CD2 0.020
X9Q plan-1 HE1 0.020
X9Q plan-1 HZ 0.020
X9Q plan-1 HE2 0.020
X9Q plan-1 HD2 0.020
X9Q plan-1 CB2 0.020
X9Q plan-2 CA2 0.020
X9Q plan-2 CB2 0.020
X9Q plan-2 C2 0.020
X9Q plan-2 N2 0.020
X9Q plan-2 C1 0.020
X9Q plan-2 N3 0.020
X9Q plan-2 O2 0.020
X9Q plan-2 CA3 0.020
X9Q plan-3 N1 0.020
X9Q plan-3 CA1 0.020
X9Q plan-3 HN11 0.020
X9Q plan-3 HN12 0.020
X9Q plan-4 C3 0.020
X9Q plan-4 CA3 0.020
X9Q plan-4 O3 0.020
X9Q plan-4 OXT 0.020
# ------------------------------------------------------
|
