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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
CH6 CH6 '"{(4Z)-2-[(1S)-1-amino-3-(methylsulf' non-polymer 42 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CH6
#
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
CH6 OXT O OC -0.500 0.000 0.000 0.000
CH6 C3 C C 0.000 -1.163 -0.437 0.148
CH6 O3 O OC -0.500 -1.749 -0.298 1.244
CH6 CA3 C CH2 0.000 -1.857 -1.133 -0.995
CH6 HA31 H H 0.000 -1.280 -2.011 -1.292
CH6 HA32 H H 0.000 -1.938 -0.448 -1.842
CH6 N3 N NR5 0.000 -3.197 -1.548 -0.573
CH6 C1 C CR5 0.000 -4.337 -0.803 -0.683
CH6 CA1 C CH1 0.000 -4.392 0.585 -1.269
CH6 HA1 H H 0.000 -3.553 0.723 -1.964
CH6 CB1 C CH2 0.000 -4.298 1.617 -0.143
CH6 HB11 H H 0.000 -3.400 1.428 0.449
CH6 HB12 H H 0.000 -5.178 1.537 0.498
CH6 CG1 C CH2 0.000 -4.228 3.022 -0.744
CH6 HG11 H H 0.000 -5.127 3.209 -1.336
CH6 HG12 H H 0.000 -3.349 3.100 -1.386
CH6 SD S S2 0.000 -4.116 4.245 0.589
CH6 CE C CH3 0.000 -4.044 5.822 -0.307
CH6 HE3 H H 0.000 -3.194 5.839 -0.944
CH6 HE2A H H 0.000 -4.919 5.946 -0.896
CH6 HE1A H H 0.000 -3.975 6.628 0.381
CH6 N1 N NH2 0.000 -5.661 0.762 -1.990
CH6 HN12 H H 0.000 -6.338 1.447 -1.674
CH6 HN11 H H 0.000 -5.867 0.201 -2.808
CH6 C2 C CR5 0.000 -3.514 -2.731 -0.002
CH6 O2 O O 0.000 -2.762 -3.652 0.259
CH6 CA2 C CR5 0.000 -4.969 -2.671 0.229
CH6 N2 N NRD5 0.000 -5.367 -1.446 -0.227
CH6 CB2 C C1 0.000 -5.762 -3.649 0.788
CH6 HB2 H H 0.000 -5.315 -4.545 1.184
CH6 CG2 C CR6 0.000 -7.215 -3.469 0.844
CH6 CD2 C CR16 0.000 -7.789 -2.250 0.456
CH6 HD2 H H 0.000 -7.159 -1.437 0.115
CH6 CD1 C CR16 0.000 -8.036 -4.513 1.295
CH6 HD1 H H 0.000 -7.598 -5.454 1.602
CH6 CE1 C CR16 0.000 -9.395 -4.339 1.345
CH6 HE1 H H 0.000 -10.031 -5.145 1.689
CH6 CZ C CR6 0.000 -9.959 -3.128 0.955
CH6 CE2 C CR16 0.000 -9.150 -2.088 0.511
CH6 HE2 H H 0.000 -9.595 -1.149 0.207
CH6 OH O OH1 0.000 -11.305 -2.961 1.007
CH6 HOH H H 0.000 -11.695 -3.232 0.165
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
CH6 OXT n/a C3 START
CH6 C3 OXT CA3 .
CH6 O3 C3 . .
CH6 CA3 C3 N3 .
CH6 HA31 CA3 . .
CH6 HA32 CA3 . .
CH6 N3 CA3 C2 .
CH6 C1 N3 CA1 .
CH6 CA1 C1 N1 .
CH6 HA1 CA1 . .
CH6 CB1 CA1 CG1 .
CH6 HB11 CB1 . .
CH6 HB12 CB1 . .
CH6 CG1 CB1 SD .
CH6 HG11 CG1 . .
CH6 HG12 CG1 . .
CH6 SD CG1 CE .
CH6 CE SD HE1A .
CH6 HE3 CE . .
CH6 HE2A CE . .
CH6 HE1A CE . .
CH6 N1 CA1 HN11 .
CH6 HN12 N1 . .
CH6 HN11 N1 . .
CH6 C2 N3 CA2 .
CH6 O2 C2 . .
CH6 CA2 C2 CB2 .
CH6 N2 CA2 . .
CH6 CB2 CA2 CG2 .
CH6 HB2 CB2 . .
CH6 CG2 CB2 CD1 .
CH6 CD2 CG2 HD2 .
CH6 HD2 CD2 . .
CH6 CD1 CG2 CE1 .
CH6 HD1 CD1 . .
CH6 CE1 CD1 CZ .
CH6 HE1 CE1 . .
CH6 CZ CE1 OH .
CH6 CE2 CZ HE2 .
CH6 HE2 CE2 . .
CH6 OH CZ HOH .
CH6 HOH OH . END
CH6 C1 N2 . ADD
CH6 CD2 CE2 . 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
CH6 CE SD single 1.762 0.020
CH6 SD CG1 single 1.762 0.020
CH6 CG1 CB1 single 1.524 0.020
CH6 OH CZ single 1.362 0.020
CH6 CB1 CA1 single 1.524 0.020
CH6 C3 OXT deloc 1.250 0.020
CH6 CZ CE1 double 1.390 0.020
CH6 CE1 CD1 single 1.390 0.020
CH6 CE2 CZ single 1.390 0.020
CH6 CD1 CG2 double 1.390 0.020
CH6 CA1 C1 single 1.480 0.020
CH6 N1 CA1 single 1.450 0.020
CH6 CD2 CE2 double 1.390 0.020
CH6 C1 N2 double 1.350 0.020
CH6 N2 CA2 single 1.350 0.020
CH6 C1 N3 single 1.337 0.020
CH6 CD2 CG2 single 1.390 0.020
CH6 CG2 CB2 single 1.480 0.020
CH6 O3 C3 deloc 1.250 0.020
CH6 CA3 C3 single 1.510 0.020
CH6 CB2 CA2 double 1.483 0.020
CH6 CA2 C2 single 1.490 0.020
CH6 C2 N3 single 1.337 0.020
CH6 N3 CA3 single 1.462 0.020
CH6 O2 C2 double 1.285 0.020
CH6 HN11 N1 single 1.010 0.020
CH6 HN12 N1 single 1.010 0.020
CH6 HE1A CE single 1.059 0.020
CH6 HE2A CE single 1.059 0.020
CH6 HE3 CE single 1.059 0.020
CH6 HG11 CG1 single 1.092 0.020
CH6 HG12 CG1 single 1.092 0.020
CH6 HB11 CB1 single 1.092 0.020
CH6 HB12 CB1 single 1.092 0.020
CH6 HA1 CA1 single 1.099 0.020
CH6 HOH OH single 0.967 0.020
CH6 HD2 CD2 single 1.083 0.020
CH6 HE2 CE2 single 1.083 0.020
CH6 HE1 CE1 single 1.083 0.020
CH6 HD1 CD1 single 1.083 0.020
CH6 HB2 CB2 single 1.077 0.020
CH6 HA31 CA3 single 1.092 0.020
CH6 HA32 CA3 single 1.092 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
CH6 OXT C3 O3 123.000 3.000
CH6 OXT C3 CA3 118.500 3.000
CH6 O3 C3 CA3 118.500 3.000
CH6 C3 CA3 HA31 109.470 3.000
CH6 C3 CA3 HA32 109.470 3.000
CH6 C3 CA3 N3 109.500 3.000
CH6 HA31 CA3 HA32 107.900 3.000
CH6 HA31 CA3 N3 109.500 3.000
CH6 HA32 CA3 N3 109.500 3.000
CH6 CA3 N3 C1 126.000 3.000
CH6 CA3 N3 C2 126.000 3.000
CH6 C1 N3 C2 108.000 3.000
CH6 N3 C1 CA1 126.000 3.000
CH6 N3 C1 N2 108.000 3.000
CH6 CA1 C1 N2 126.000 3.000
CH6 C1 CA1 HA1 109.470 3.000
CH6 C1 CA1 CB1 109.470 3.000
CH6 C1 CA1 N1 109.470 3.000
CH6 HA1 CA1 CB1 108.340 3.000
CH6 HA1 CA1 N1 109.470 3.000
CH6 CB1 CA1 N1 109.470 3.000
CH6 CA1 CB1 HB11 109.470 3.000
CH6 CA1 CB1 HB12 109.470 3.000
CH6 CA1 CB1 CG1 111.000 3.000
CH6 HB11 CB1 HB12 107.900 3.000
CH6 HB11 CB1 CG1 109.470 3.000
CH6 HB12 CB1 CG1 109.470 3.000
CH6 CB1 CG1 HG11 109.470 3.000
CH6 CB1 CG1 HG12 109.470 3.000
CH6 CB1 CG1 SD 109.500 3.000
CH6 HG11 CG1 HG12 107.900 3.000
CH6 HG11 CG1 SD 109.500 3.000
CH6 HG12 CG1 SD 109.500 3.000
CH6 CG1 SD CE 103.023 3.000
CH6 SD CE HE3 109.500 3.000
CH6 SD CE HE2A 109.500 3.000
CH6 SD CE HE1A 109.500 3.000
CH6 HE3 CE HE2A 109.470 3.000
CH6 HE3 CE HE1A 109.470 3.000
CH6 HE2A CE HE1A 109.470 3.000
CH6 CA1 N1 HN12 120.000 3.000
CH6 CA1 N1 HN11 120.000 3.000
CH6 HN12 N1 HN11 120.000 3.000
CH6 N3 C2 O2 108.000 3.000
CH6 N3 C2 CA2 108.000 3.000
CH6 O2 C2 CA2 108.000 3.000
CH6 C2 CA2 N2 108.000 3.000
CH6 C2 CA2 CB2 117.000 3.000
CH6 N2 CA2 CB2 108.000 3.000
CH6 CA2 N2 C1 108.000 3.000
CH6 CA2 CB2 HB2 120.000 3.000
CH6 CA2 CB2 CG2 120.000 3.000
CH6 HB2 CB2 CG2 120.000 3.000
CH6 CB2 CG2 CD2 120.000 3.000
CH6 CB2 CG2 CD1 120.000 3.000
CH6 CD2 CG2 CD1 120.000 3.000
CH6 CG2 CD2 HD2 120.000 3.000
CH6 CG2 CD2 CE2 120.000 3.000
CH6 HD2 CD2 CE2 120.000 3.000
CH6 CG2 CD1 HD1 120.000 3.000
CH6 CG2 CD1 CE1 120.000 3.000
CH6 HD1 CD1 CE1 120.000 3.000
CH6 CD1 CE1 HE1 120.000 3.000
CH6 CD1 CE1 CZ 120.000 3.000
CH6 HE1 CE1 CZ 120.000 3.000
CH6 CE1 CZ CE2 120.000 3.000
CH6 CE1 CZ OH 120.000 3.000
CH6 CE2 CZ OH 120.000 3.000
CH6 CZ CE2 HE2 120.000 3.000
CH6 CZ CE2 CD2 120.000 3.000
CH6 HE2 CE2 CD2 120.000 3.000
CH6 CZ OH HOH 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
CH6 var_1 OXT C3 CA3 N3 179.989 20.000 3
CH6 var_2 C3 CA3 N3 C2 -89.812 20.000 1
CH6 CONST_1 CA3 N3 C1 CA1 0.000 0.000 0
CH6 CONST_2 N3 C1 N2 CA2 0.000 0.000 0
CH6 var_3 N3 C1 CA1 N1 144.976 20.000 1
CH6 var_4 C1 CA1 CB1 CG1 175.005 20.000 3
CH6 var_5 CA1 CB1 CG1 SD -179.988 20.000 3
CH6 var_6 CB1 CG1 SD CE 179.983 20.000 1
CH6 var_7 CG1 SD CE HE1A -179.999 20.000 1
CH6 var_8 C1 CA1 N1 HN11 -63.931 20.000 1
CH6 CONST_3 CA3 N3 C2 CA2 180.000 0.000 0
CH6 CONST_4 N3 C2 CA2 CB2 180.000 0.000 0
CH6 CONST_5 C2 CA2 N2 C1 0.000 0.000 0
CH6 var_9 C2 CA2 CB2 CG2 -174.934 20.000 1
CH6 var_10 CA2 CB2 CG2 CD1 173.909 20.000 1
CH6 CONST_6 CB2 CG2 CD2 CE2 180.000 0.000 0
CH6 CONST_7 CG2 CD2 CE2 CZ 0.000 0.000 0
CH6 CONST_8 CB2 CG2 CD1 CE1 180.000 0.000 0
CH6 CONST_9 CG2 CD1 CE1 CZ 0.000 0.000 0
CH6 CONST_10 CD1 CE1 CZ OH 180.000 0.000 0
CH6 CONST_11 CE1 CZ CE2 CD2 0.000 0.000 0
CH6 var_11 CE1 CZ OH HOH -89.876 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
CH6 chir_01 CA1 N1 CB1 C1 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
CH6 plan-1 N1 0.020
CH6 plan-1 CA1 0.020
CH6 plan-1 HN11 0.020
CH6 plan-1 HN12 0.020
CH6 plan-2 C1 0.020
CH6 plan-2 CA1 0.020
CH6 plan-2 N2 0.020
CH6 plan-2 N3 0.020
CH6 plan-2 CA2 0.020
CH6 plan-2 C2 0.020
CH6 plan-2 CB2 0.020
CH6 plan-2 O2 0.020
CH6 plan-2 CA3 0.020
CH6 plan-2 HB2 0.020
CH6 plan-3 CD2 0.020
CH6 plan-3 CE2 0.020
CH6 plan-3 CG2 0.020
CH6 plan-3 HD2 0.020
CH6 plan-3 CZ 0.020
CH6 plan-3 CE1 0.020
CH6 plan-3 CD1 0.020
CH6 plan-3 HE2 0.020
CH6 plan-3 OH 0.020
CH6 plan-3 HE1 0.020
CH6 plan-3 HD1 0.020
CH6 plan-3 CB2 0.020
CH6 plan-3 HB2 0.020
CH6 plan-4 CB2 0.020
CH6 plan-4 CG2 0.020
CH6 plan-4 CA2 0.020
CH6 plan-4 HB2 0.020
CH6 plan-5 C3 0.020
CH6 plan-5 CA3 0.020
CH6 plan-5 O3 0.020
CH6 plan-5 OXT 0.020
# ------------------------------------------------------
|
