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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
CPV CPV '5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISO' non-polymer 47 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CPV
#
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
CPV OXT O OC -0.500 0.000 0.000 0.000
CPV C C C 0.000 -1.226 0.069 -0.238
CPV O O OC -0.500 -1.747 1.169 -0.524
CPV "CA'" C CH1 0.000 -2.074 -1.175 -0.184
CPV "HA'" H H 0.000 -2.026 -1.608 0.825
CPV "CB'" C CH1 0.000 -1.553 -2.193 -1.201
CPV H12 H H 0.000 -1.500 -1.724 -2.194
CPV CG2 C CH3 0.000 -2.499 -3.393 -1.253
CPV HG2B H H 0.000 -2.079 -4.149 -1.865
CPV HG2A H H 0.000 -2.645 -3.772 -0.275
CPV HG2 H H 0.000 -3.431 -3.092 -1.657
CPV CG1 C CH3 0.000 -0.157 -2.661 -0.782
CPV H25 H H 0.000 0.207 -3.366 -1.486
CPV HG1A H H 0.000 0.500 -1.831 -0.745
CPV HG1 H H 0.000 -0.206 -3.113 0.174
CPV CB1 C CH2 0.000 -3.525 -0.819 -0.519
CPV HB1 H H 0.000 -4.117 -1.734 -0.591
CPV HB1A H H 0.000 -3.558 -0.289 -1.473
CPV CH C CH1 0.000 -4.097 0.075 0.583
CPV HH H H 0.000 -3.439 0.943 0.729
CPV OH O OH1 0.000 -4.184 -0.666 1.801
CPV HOH H H 0.000 -4.803 -1.400 1.687
CPV CA C CH1 0.000 -5.492 0.556 0.178
CPV H3 H H 0.000 -5.424 1.127 -0.759
CPV N N NH2 0.000 -6.371 -0.604 -0.018
CPV H2 H H 0.000 -6.806 -0.770 -0.918
CPV HN H H 0.000 -6.549 -1.246 0.746
CPV CB C CH2 0.000 -6.063 1.450 1.279
CPV HB H H 0.000 -5.364 2.263 1.486
CPV HBA H H 0.000 -6.212 0.860 2.185
CPV CG C CH1 0.000 -7.403 2.031 0.821
CPV HG H H 0.000 -8.075 1.213 0.527
CPV CD2 C CH2 0.000 -8.035 2.823 1.967
CPV HD2 H H 0.000 -7.365 3.635 2.259
CPV HD2A H H 0.000 -8.196 2.161 2.820
CPV CE2 C CH2 0.000 -9.373 3.404 1.509
CPV HE2 H H 0.000 -9.824 3.968 2.328
CPV HE2A H H 0.000 -10.041 2.590 1.218
CPV CZ C CH2 0.000 -9.146 4.331 0.312
CPV HZ H H 0.000 -8.478 5.144 0.605
CPV HZA H H 0.000 -10.102 4.745 -0.014
CPV CE1 C CH2 0.000 -8.514 3.538 -0.833
CPV HE1 H H 0.000 -8.353 4.199 -1.687
CPV HE1A H H 0.000 -9.184 2.726 -1.125
CPV CD1 C CH2 0.000 -7.175 2.957 -0.375
CPV HD1A H H 0.000 -6.506 3.770 -0.086
CPV HD1 H H 0.000 -6.725 2.391 -1.194
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
CPV OXT n/a C START
CPV C OXT "CA'" .
CPV O C . .
CPV "CA'" C CB1 .
CPV "HA'" "CA'" . .
CPV "CB'" "CA'" CG1 .
CPV H12 "CB'" . .
CPV CG2 "CB'" HG2 .
CPV HG2B CG2 . .
CPV HG2A CG2 . .
CPV HG2 CG2 . .
CPV CG1 "CB'" HG1 .
CPV H25 CG1 . .
CPV HG1A CG1 . .
CPV HG1 CG1 . .
CPV CB1 "CA'" CH .
CPV HB1 CB1 . .
CPV HB1A CB1 . .
CPV CH CB1 CA .
CPV HH CH . .
CPV OH CH HOH .
CPV HOH OH . .
CPV CA CH CB .
CPV H3 CA . .
CPV N CA HN .
CPV H2 N . .
CPV HN N . .
CPV CB CA CG .
CPV HB CB . .
CPV HBA CB . .
CPV CG CB CD2 .
CPV HG CG . .
CPV CD2 CG CE2 .
CPV HD2 CD2 . .
CPV HD2A CD2 . .
CPV CE2 CD2 CZ .
CPV HE2 CE2 . .
CPV HE2A CE2 . .
CPV CZ CE2 CE1 .
CPV HZ CZ . .
CPV HZA CZ . .
CPV CE1 CZ CD1 .
CPV HE1 CE1 . .
CPV HE1A CE1 . .
CPV CD1 CE1 HD1 .
CPV HD1A CD1 . .
CPV HD1 CD1 . END
CPV 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
CPV O C deloc 1.250 0.020
CPV "CA'" C single 1.500 0.020
CPV N CA single 1.450 0.020
CPV CB CA single 1.524 0.020
CPV CG CB single 1.524 0.020
CPV CD2 CG single 1.524 0.020
CPV CG CD1 single 1.524 0.020
CPV CA CH single 1.524 0.020
CPV OH CH single 1.432 0.020
CPV CH CB1 single 1.524 0.020
CPV CB1 "CA'" single 1.524 0.020
CPV "CB'" "CA'" single 1.524 0.020
CPV CG2 "CB'" single 1.524 0.020
CPV CE1 CZ single 1.524 0.020
CPV CD1 CE1 single 1.524 0.020
CPV CZ CE2 single 1.524 0.020
CPV CE2 CD2 single 1.524 0.020
CPV CG1 "CB'" single 1.524 0.020
CPV C OXT deloc 1.250 0.020
CPV HN N single 1.010 0.020
CPV H2 N single 1.010 0.020
CPV H3 CA single 1.099 0.020
CPV HB CB single 1.092 0.020
CPV HBA CB single 1.092 0.020
CPV HG CG single 1.099 0.020
CPV HH CH single 1.099 0.020
CPV HOH OH single 0.967 0.020
CPV HZ CZ single 1.092 0.020
CPV HZA CZ single 1.092 0.020
CPV "HA'" "CA'" single 1.099 0.020
CPV H12 "CB'" single 1.099 0.020
CPV HB1 CB1 single 1.092 0.020
CPV HB1A CB1 single 1.092 0.020
CPV HD1 CD1 single 1.092 0.020
CPV HD1A CD1 single 1.092 0.020
CPV HD2 CD2 single 1.092 0.020
CPV HD2A CD2 single 1.092 0.020
CPV HE1 CE1 single 1.092 0.020
CPV HE1A CE1 single 1.092 0.020
CPV HE2 CE2 single 1.092 0.020
CPV HE2A CE2 single 1.092 0.020
CPV HG1 CG1 single 1.059 0.020
CPV HG1A CG1 single 1.059 0.020
CPV H25 CG1 single 1.059 0.020
CPV HG2 CG2 single 1.059 0.020
CPV HG2A CG2 single 1.059 0.020
CPV HG2B CG2 single 1.059 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
CPV OXT C O 123.000 3.000
CPV OXT C "CA'" 118.500 3.000
CPV O C "CA'" 118.500 3.000
CPV C "CA'" "HA'" 108.810 3.000
CPV C "CA'" "CB'" 109.470 3.000
CPV C "CA'" CB1 109.470 3.000
CPV "HA'" "CA'" "CB'" 108.340 3.000
CPV "HA'" "CA'" CB1 108.340 3.000
CPV "CB'" "CA'" CB1 111.000 3.000
CPV "CA'" "CB'" H12 108.340 3.000
CPV "CA'" "CB'" CG2 111.000 3.000
CPV "CA'" "CB'" CG1 111.000 3.000
CPV H12 "CB'" CG2 108.340 3.000
CPV H12 "CB'" CG1 108.340 3.000
CPV CG2 "CB'" CG1 111.000 3.000
CPV "CB'" CG2 HG2B 109.470 3.000
CPV "CB'" CG2 HG2A 109.470 3.000
CPV "CB'" CG2 HG2 109.470 3.000
CPV HG2B CG2 HG2A 109.470 3.000
CPV HG2B CG2 HG2 109.470 3.000
CPV HG2A CG2 HG2 109.470 3.000
CPV "CB'" CG1 H25 109.470 3.000
CPV "CB'" CG1 HG1A 109.470 3.000
CPV "CB'" CG1 HG1 109.470 3.000
CPV H25 CG1 HG1A 109.470 3.000
CPV H25 CG1 HG1 109.470 3.000
CPV HG1A CG1 HG1 109.470 3.000
CPV "CA'" CB1 HB1 109.470 3.000
CPV "CA'" CB1 HB1A 109.470 3.000
CPV "CA'" CB1 CH 111.000 3.000
CPV HB1 CB1 HB1A 107.900 3.000
CPV HB1 CB1 CH 109.470 3.000
CPV HB1A CB1 CH 109.470 3.000
CPV CB1 CH HH 108.340 3.000
CPV CB1 CH OH 109.470 3.000
CPV CB1 CH CA 111.000 3.000
CPV HH CH OH 109.470 3.000
CPV HH CH CA 108.340 3.000
CPV OH CH CA 109.470 3.000
CPV CH OH HOH 109.470 3.000
CPV CH CA H3 108.340 3.000
CPV CH CA N 109.470 3.000
CPV CH CA CB 111.000 3.000
CPV H3 CA N 109.470 3.000
CPV H3 CA CB 108.340 3.000
CPV N CA CB 109.470 3.000
CPV CA N H2 120.000 3.000
CPV CA N HN 120.000 3.000
CPV H2 N HN 120.000 3.000
CPV CA CB HB 109.470 3.000
CPV CA CB HBA 109.470 3.000
CPV CA CB CG 111.000 3.000
CPV HB CB HBA 107.900 3.000
CPV HB CB CG 109.470 3.000
CPV HBA CB CG 109.470 3.000
CPV CB CG HG 108.340 3.000
CPV CB CG CD2 109.470 3.000
CPV CB CG CD1 109.470 3.000
CPV HG CG CD2 108.340 3.000
CPV HG CG CD1 108.340 3.000
CPV CD2 CG CD1 109.470 3.000
CPV CG CD2 HD2 109.470 3.000
CPV CG CD2 HD2A 109.470 3.000
CPV CG CD2 CE2 111.000 3.000
CPV HD2 CD2 HD2A 107.900 3.000
CPV HD2 CD2 CE2 109.470 3.000
CPV HD2A CD2 CE2 109.470 3.000
CPV CD2 CE2 HE2 109.470 3.000
CPV CD2 CE2 HE2A 109.470 3.000
CPV CD2 CE2 CZ 111.000 3.000
CPV HE2 CE2 HE2A 107.900 3.000
CPV HE2 CE2 CZ 109.470 3.000
CPV HE2A CE2 CZ 109.470 3.000
CPV CE2 CZ HZ 109.470 3.000
CPV CE2 CZ HZA 109.470 3.000
CPV CE2 CZ CE1 111.000 3.000
CPV HZ CZ HZA 107.900 3.000
CPV HZ CZ CE1 109.470 3.000
CPV HZA CZ CE1 109.470 3.000
CPV CZ CE1 HE1 109.470 3.000
CPV CZ CE1 HE1A 109.470 3.000
CPV CZ CE1 CD1 111.000 3.000
CPV HE1 CE1 HE1A 107.900 3.000
CPV HE1 CE1 CD1 109.470 3.000
CPV HE1A CE1 CD1 109.470 3.000
CPV CE1 CD1 HD1A 109.470 3.000
CPV CE1 CD1 HD1 109.470 3.000
CPV CE1 CD1 CG 111.000 3.000
CPV HD1A CD1 HD1 107.900 3.000
CPV HD1A CD1 CG 109.470 3.000
CPV HD1 CD1 CG 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
CPV var_1 OXT C "CA'" CB1 -179.734 20.000 3
CPV var_2 C "CA'" "CB'" CG1 65.987 20.000 3
CPV var_3 "CA'" "CB'" CG2 HG2 66.953 20.000 3
CPV var_4 "CA'" "CB'" CG1 HG1 60.040 20.000 3
CPV var_5 C "CA'" CB1 CH -66.283 20.000 3
CPV var_6 "CA'" CB1 CH CA 173.890 20.000 3
CPV var_7 CB1 CH OH HOH -63.284 20.000 1
CPV var_8 CB1 CH CA CB -179.983 20.000 3
CPV var_9 CH CA N HN 59.985 20.000 1
CPV var_10 CH CA CB CG 175.004 20.000 3
CPV var_11 CA CB CG CD2 174.979 20.000 3
CPV var_12 CB CG CD1 CE1 180.000 20.000 3
CPV var_13 CB CG CD2 CE2 180.000 20.000 3
CPV var_14 CG CD2 CE2 CZ -60.000 20.000 3
CPV var_15 CD2 CE2 CZ CE1 60.000 20.000 3
CPV var_16 CE2 CZ CE1 CD1 -60.000 20.000 3
CPV var_17 CZ CE1 CD1 CG 60.000 20.000 3
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
CPV chir_01 CA N CB CH negativ
CPV chir_02 CG CB CD1 CD2 positiv
CPV chir_03 CH CA OH CB1 negativ
CPV chir_04 "CA'" C "CB'" CB1 positiv
CPV chir_05 "CB'" "CA'" CG1 CG2 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
CPV plan-1 C 0.020
CPV plan-1 O 0.020
CPV plan-1 "CA'" 0.020
CPV plan-1 OXT 0.020
CPV plan-2 N 0.020
CPV plan-2 CA 0.020
CPV plan-2 HN 0.020
CPV plan-2 H2 0.020
# ------------------------------------------------------
|
