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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
C12 C12 '"2-(1-AMINO-2-HYDROXYPROPYL)-4-(4-HY' non-polymer 40 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C12
#
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
C12 O3 O O 0.000 0.000 0.000 0.000
C12 C3 C C1 0.000 -1.001 -0.531 0.418
C12 H3 H H 0.000 -1.486 -1.299 -0.162
C12 CA3 C CH2 0.000 -1.572 -0.120 1.750
C12 HA31 H H 0.000 -1.002 0.724 2.145
C12 HA32 H H 0.000 -1.510 -0.958 2.447
C12 N3 N NR5 0.000 -2.973 0.273 1.581
C12 C1 C CR5 0.000 -3.435 1.524 1.312
C12 CA1 C CH1 0.000 -2.585 2.754 1.129
C12 HA1 H H 0.000 -1.537 2.457 0.984
C12 N1 N NH2 0.000 -3.050 3.500 -0.048
C12 HN12 H H 0.000 -3.289 4.482 0.030
C12 HN11 H H 0.000 -3.135 3.038 -0.946
C12 CB1 C CH1 0.000 -2.697 3.640 2.371
C12 HB1 H H 0.000 -2.267 3.115 3.236
C12 OG1 O OH1 0.000 -4.072 3.931 2.627
C12 HG1 H H 0.000 -4.450 4.393 1.866
C12 CG1 C CH3 0.000 -1.934 4.946 2.136
C12 HG13 H H 0.000 -0.914 4.732 1.946
C12 HG12 H H 0.000 -2.349 5.454 1.303
C12 HG11 H H 0.000 -2.011 5.561 2.996
C12 C2 C CR5 0.000 -4.066 -0.549 1.673
C12 O2 O O -1.000 -4.056 -1.882 1.933
C12 CA2 C CR5 0.000 -5.153 0.222 1.449
C12 N2 N NRD5 0.000 -4.737 1.479 1.232
C12 CB2 C CH2 0.000 -6.585 -0.248 1.443
C12 HB21 H H 0.000 -7.237 0.566 1.766
C12 HB22 H H 0.000 -6.694 -1.093 2.127
C12 CG2 C CR6 0.000 -6.967 -0.676 0.050
C12 CD2 C CR16 0.000 -6.776 -1.987 -0.347
C12 HD2 H H 0.000 -6.353 -2.706 0.344
C12 CE2 C CR16 0.000 -7.126 -2.382 -1.624
C12 HE2 H H 0.000 -6.975 -3.408 -1.934
C12 CZ C CR6 0.000 -7.670 -1.461 -2.508
C12 OH O OH1 0.000 -8.014 -1.847 -3.765
C12 HOH H H 0.000 -8.933 -2.149 -3.768
C12 CE1 C CR16 0.000 -7.860 -0.147 -2.108
C12 HE1 H H 0.000 -8.279 0.575 -2.798
C12 CD1 C CR16 0.000 -7.513 0.242 -0.828
C12 HD1 H H 0.000 -7.669 1.266 -0.513
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
C12 O3 n/a C3 START
C12 C3 O3 CA3 .
C12 H3 C3 . .
C12 CA3 C3 N3 .
C12 HA31 CA3 . .
C12 HA32 CA3 . .
C12 N3 CA3 C2 .
C12 C1 N3 CA1 .
C12 CA1 C1 CB1 .
C12 HA1 CA1 . .
C12 N1 CA1 HN11 .
C12 HN12 N1 . .
C12 HN11 N1 . .
C12 CB1 CA1 CG1 .
C12 HB1 CB1 . .
C12 OG1 CB1 HG1 .
C12 HG1 OG1 . .
C12 CG1 CB1 HG11 .
C12 HG13 CG1 . .
C12 HG12 CG1 . .
C12 HG11 CG1 . .
C12 C2 N3 CA2 .
C12 O2 C2 . .
C12 CA2 C2 CB2 .
C12 N2 CA2 . .
C12 CB2 CA2 CG2 .
C12 HB21 CB2 . .
C12 HB22 CB2 . .
C12 CG2 CB2 CD2 .
C12 CD2 CG2 CE2 .
C12 HD2 CD2 . .
C12 CE2 CD2 CZ .
C12 HE2 CE2 . .
C12 CZ CE2 CE1 .
C12 OH CZ HOH .
C12 HOH OH . .
C12 CE1 CZ CD1 .
C12 HE1 CE1 . .
C12 CD1 CE1 HD1 .
C12 HD1 CD1 . END
C12 C1 N2 . ADD
C12 CG2 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
C12 C1 N2 double 1.350 0.020
C12 C1 N3 single 1.337 0.020
C12 CA1 C1 single 1.480 0.020
C12 N2 CA2 single 1.350 0.020
C12 CA2 C2 double 1.490 0.020
C12 CB2 CA2 single 1.510 0.020
C12 CG1 CB1 single 1.524 0.020
C12 HG11 CG1 single 1.059 0.020
C12 HG12 CG1 single 1.059 0.020
C12 HG13 CG1 single 1.059 0.020
C12 OG1 CB1 single 1.432 0.020
C12 HG1 OG1 single 0.967 0.020
C12 O2 C2 single 1.285 0.020
C12 C2 N3 single 1.337 0.020
C12 N3 CA3 single 1.462 0.020
C12 N1 CA1 single 1.450 0.020
C12 CB1 CA1 single 1.524 0.020
C12 HA1 CA1 single 1.099 0.020
C12 HN11 N1 single 1.010 0.020
C12 HN12 N1 single 1.010 0.020
C12 HB1 CB1 single 1.099 0.020
C12 CA3 C3 single 1.510 0.020
C12 HA31 CA3 single 1.092 0.020
C12 HA32 CA3 single 1.092 0.020
C12 C3 O3 double 1.220 0.020
C12 H3 C3 single 1.077 0.020
C12 CG2 CB2 single 1.511 0.020
C12 HB21 CB2 single 1.092 0.020
C12 HB22 CB2 single 1.092 0.020
C12 CG2 CD1 single 1.390 0.020
C12 CD2 CG2 double 1.390 0.020
C12 CD1 CE1 double 1.390 0.020
C12 HD1 CD1 single 1.083 0.020
C12 CE1 CZ single 1.390 0.020
C12 HE1 CE1 single 1.083 0.020
C12 CE2 CD2 single 1.390 0.020
C12 HD2 CD2 single 1.083 0.020
C12 CZ CE2 double 1.390 0.020
C12 HE2 CE2 single 1.083 0.020
C12 OH CZ single 1.362 0.020
C12 HOH OH 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
C12 O3 C3 H3 123.000 3.000
C12 O3 C3 CA3 120.500 3.000
C12 H3 C3 CA3 120.000 3.000
C12 C3 CA3 HA31 109.470 3.000
C12 C3 CA3 HA32 109.470 3.000
C12 C3 CA3 N3 109.500 3.000
C12 HA31 CA3 HA32 107.900 3.000
C12 HA31 CA3 N3 109.500 3.000
C12 HA32 CA3 N3 109.500 3.000
C12 CA3 N3 C1 126.000 3.000
C12 CA3 N3 C2 126.000 3.000
C12 C1 N3 C2 108.000 3.000
C12 N3 C1 CA1 126.000 3.000
C12 N3 C1 N2 108.000 3.000
C12 CA1 C1 N2 126.000 3.000
C12 C1 CA1 HA1 109.470 3.000
C12 C1 CA1 N1 109.470 3.000
C12 C1 CA1 CB1 109.470 3.000
C12 HA1 CA1 N1 109.470 3.000
C12 HA1 CA1 CB1 108.340 3.000
C12 N1 CA1 CB1 109.470 3.000
C12 CA1 N1 HN12 120.000 3.000
C12 CA1 N1 HN11 120.000 3.000
C12 HN12 N1 HN11 120.000 3.000
C12 CA1 CB1 HB1 108.340 3.000
C12 CA1 CB1 OG1 109.470 3.000
C12 CA1 CB1 CG1 111.000 3.000
C12 HB1 CB1 OG1 109.470 3.000
C12 HB1 CB1 CG1 108.340 3.000
C12 OG1 CB1 CG1 109.470 3.000
C12 CB1 OG1 HG1 109.470 3.000
C12 CB1 CG1 HG13 109.470 3.000
C12 CB1 CG1 HG12 109.470 3.000
C12 CB1 CG1 HG11 109.470 3.000
C12 HG13 CG1 HG12 109.470 3.000
C12 HG13 CG1 HG11 109.470 3.000
C12 HG12 CG1 HG11 109.470 3.000
C12 N3 C2 O2 108.000 3.000
C12 N3 C2 CA2 108.000 3.000
C12 O2 C2 CA2 108.000 3.000
C12 C2 CA2 N2 108.000 3.000
C12 C2 CA2 CB2 126.000 3.000
C12 N2 CA2 CB2 126.000 3.000
C12 CA2 N2 C1 108.000 3.000
C12 CA2 CB2 HB21 109.470 3.000
C12 CA2 CB2 HB22 109.470 3.000
C12 CA2 CB2 CG2 109.500 3.000
C12 HB21 CB2 HB22 107.900 3.000
C12 HB21 CB2 CG2 109.470 3.000
C12 HB22 CB2 CG2 109.470 3.000
C12 CB2 CG2 CD2 120.000 3.000
C12 CB2 CG2 CD1 120.000 3.000
C12 CD2 CG2 CD1 120.000 3.000
C12 CG2 CD2 HD2 120.000 3.000
C12 CG2 CD2 CE2 120.000 3.000
C12 HD2 CD2 CE2 120.000 3.000
C12 CD2 CE2 HE2 120.000 3.000
C12 CD2 CE2 CZ 120.000 3.000
C12 HE2 CE2 CZ 120.000 3.000
C12 CE2 CZ OH 120.000 3.000
C12 CE2 CZ CE1 120.000 3.000
C12 OH CZ CE1 120.000 3.000
C12 CZ OH HOH 109.470 3.000
C12 CZ CE1 HE1 120.000 3.000
C12 CZ CE1 CD1 120.000 3.000
C12 HE1 CE1 CD1 120.000 3.000
C12 CE1 CD1 HD1 120.000 3.000
C12 CE1 CD1 CG2 120.000 3.000
C12 HD1 CD1 CG2 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
C12 var_1 O3 C3 CA3 N3 124.993 20.000 1
C12 var_2 C3 CA3 N3 C2 89.960 20.000 1
C12 CONST_1 CA3 N3 C1 CA1 0.000 0.000 0
C12 CONST_2 N3 C1 N2 CA2 0.000 0.000 0
C12 var_3 N3 C1 CA1 CB1 -105.307 20.000 1
C12 var_4 C1 CA1 N1 HN11 -53.800 20.000 1
C12 var_5 C1 CA1 CB1 CG1 -175.024 20.000 3
C12 var_6 CA1 CB1 OG1 HG1 -59.995 20.000 1
C12 var_7 CA1 CB1 CG1 HG11 179.996 20.000 3
C12 CONST_3 CA3 N3 C2 CA2 180.000 0.000 0
C12 CONST_4 N3 C2 CA2 CB2 180.000 0.000 0
C12 CONST_5 C2 CA2 N2 C1 0.000 0.000 0
C12 var_8 C2 CA2 CB2 CG2 -89.943 20.000 2
C12 var_9 CA2 CB2 CG2 CD2 89.951 20.000 2
C12 CONST_6 CB2 CG2 CD1 CE1 180.000 0.000 0
C12 CONST_7 CB2 CG2 CD2 CE2 180.000 0.000 0
C12 CONST_8 CG2 CD2 CE2 CZ 0.000 0.000 0
C12 CONST_9 CD2 CE2 CZ CE1 0.000 0.000 0
C12 var_10 CE2 CZ OH HOH 90.083 20.000 1
C12 CONST_10 CE2 CZ CE1 CD1 0.000 0.000 0
C12 CONST_11 CZ CE1 CD1 CG2 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
C12 chir_01 CA1 C1 N1 CB1 negativ
C12 chir_02 CB1 CG1 OG1 CA1 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
C12 plan-1 C1 0.020
C12 plan-1 N2 0.020
C12 plan-1 N3 0.020
C12 plan-1 CA1 0.020
C12 plan-1 CA2 0.020
C12 plan-1 C2 0.020
C12 plan-1 CB2 0.020
C12 plan-1 O2 0.020
C12 plan-1 CA3 0.020
C12 plan-2 N1 0.020
C12 plan-2 CA1 0.020
C12 plan-2 HN11 0.020
C12 plan-2 HN12 0.020
C12 plan-3 C3 0.020
C12 plan-3 CA3 0.020
C12 plan-3 O3 0.020
C12 plan-3 H3 0.020
C12 plan-4 CG2 0.020
C12 plan-4 CB2 0.020
C12 plan-4 CD1 0.020
C12 plan-4 CD2 0.020
C12 plan-4 CE1 0.020
C12 plan-4 CE2 0.020
C12 plan-4 CZ 0.020
C12 plan-4 HD1 0.020
C12 plan-4 HE1 0.020
C12 plan-4 HD2 0.020
C12 plan-4 HE2 0.020
C12 plan-4 OH 0.020
# ------------------------------------------------------
|
