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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
CAV CAV '5-AMINO-6-CYCLOHEXYL-3,4-DIHYDROXY-2' non-polymer 48 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CAV
#
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
CAV OXT O OC -0.500 0.000 0.000 0.000
CAV C C C 0.000 0.281 0.235 -1.196
CAV O O OC -0.500 1.235 0.993 -1.478
CAV "CA'" C CH1 0.000 -0.532 -0.392 -2.298
CAV "HA'" H H 0.000 -0.469 -1.487 -2.221
CAV "CB'" C CH1 0.000 0.015 0.055 -3.654
CAV "HB'" H H 0.000 -0.569 -0.415 -4.458
CAV CG2 C CH3 0.000 1.481 -0.364 -3.777
CAV HG23 H H 0.000 1.572 -1.400 -3.575
CAV HG22 H H 0.000 1.825 -0.166 -4.759
CAV HG21 H H 0.000 2.065 0.183 -3.082
CAV CG1 C CH3 0.000 -0.091 1.577 -3.770
CAV HG13 H H 0.000 -1.106 1.869 -3.685
CAV HG12 H H 0.000 0.472 2.031 -2.996
CAV HG11 H H 0.000 0.288 1.888 -4.709
CAV CB1 C CH1 0.000 -1.993 0.044 -2.167
CAV HB1 H H 0.000 -2.045 1.141 -2.133
CAV OB1 O OH1 0.000 -2.735 -0.434 -3.290
CAV HOB1 H H 0.000 -2.688 -1.399 -3.320
CAV CH C CH1 0.000 -2.585 -0.534 -0.881
CAV HH H H 0.000 -2.014 -0.166 -0.017
CAV OH O OH1 0.000 -2.516 -1.960 -0.925
CAV HO H H 0.000 -3.019 -2.284 -1.685
CAV CA C CH1 0.000 -4.045 -0.097 -0.750
CAV HA H H 0.000 -4.097 1.000 -0.717
CAV N N NH2 0.000 -4.808 -0.589 -1.905
CAV H2 H H 0.000 -4.334 -1.047 -2.675
CAV H H H 0.000 -5.815 -0.474 -1.940
CAV CB C CH2 0.000 -4.637 -0.676 0.536
CAV HB2 H H 0.000 -4.069 -0.311 1.394
CAV HB3 H H 0.000 -4.584 -1.766 0.502
CAV CG C CH1 0.000 -6.097 -0.239 0.666
CAV HG H H 0.000 -6.668 -0.606 -0.198
CAV CD2 C CH2 0.000 -6.170 1.288 0.714
CAV HD23 H H 0.000 -5.746 1.701 -0.204
CAV HD22 H H 0.000 -5.602 1.653 1.572
CAV CE2 C CH2 0.000 -7.631 1.725 0.844
CAV HE23 H H 0.000 -8.197 1.360 -0.016
CAV HE22 H H 0.000 -7.683 2.815 0.876
CAV CZ C CH2 0.000 -8.224 1.146 2.130
CAV HZ2 H H 0.000 -9.266 1.459 2.223
CAV HZ3 H H 0.000 -7.657 1.513 2.988
CAV CE1 C CH2 0.000 -8.151 -0.381 2.083
CAV HE12 H H 0.000 -8.719 -0.745 1.224
CAV HE13 H H 0.000 -8.575 -0.793 3.000
CAV CD1 C CH2 0.000 -6.690 -0.817 1.953
CAV HD13 H H 0.000 -6.638 -1.908 1.920
CAV HD12 H H 0.000 -6.123 -0.452 2.812
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
CAV OXT n/a C START
CAV C OXT "CA'" .
CAV O C . .
CAV "CA'" C CB1 .
CAV "HA'" "CA'" . .
CAV "CB'" "CA'" CG1 .
CAV "HB'" "CB'" . .
CAV CG2 "CB'" HG21 .
CAV HG23 CG2 . .
CAV HG22 CG2 . .
CAV HG21 CG2 . .
CAV CG1 "CB'" HG11 .
CAV HG13 CG1 . .
CAV HG12 CG1 . .
CAV HG11 CG1 . .
CAV CB1 "CA'" CH .
CAV HB1 CB1 . .
CAV OB1 CB1 HOB1 .
CAV HOB1 OB1 . .
CAV CH CB1 CA .
CAV HH CH . .
CAV OH CH HO .
CAV HO OH . .
CAV CA CH CB .
CAV HA CA . .
CAV N CA H .
CAV H2 N . .
CAV H N . .
CAV CB CA CG .
CAV HB2 CB . .
CAV HB3 CB . .
CAV CG CB CD2 .
CAV HG CG . .
CAV CD2 CG CE2 .
CAV HD23 CD2 . .
CAV HD22 CD2 . .
CAV CE2 CD2 CZ .
CAV HE23 CE2 . .
CAV HE22 CE2 . .
CAV CZ CE2 CE1 .
CAV HZ2 CZ . .
CAV HZ3 CZ . .
CAV CE1 CZ CD1 .
CAV HE12 CE1 . .
CAV HE13 CE1 . .
CAV CD1 CE1 HD12 .
CAV HD13 CD1 . .
CAV HD12 CD1 . END
CAV 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
CAV N CA single 1.450 0.020
CAV H N single 1.010 0.020
CAV H2 N single 1.010 0.020
CAV CB CA single 1.524 0.020
CAV CA CH single 1.524 0.020
CAV HA CA single 1.099 0.020
CAV CG CB single 1.524 0.020
CAV HB2 CB single 1.092 0.020
CAV HB3 CB single 1.092 0.020
CAV CG CD1 single 1.524 0.020
CAV CD2 CG single 1.524 0.020
CAV HG CG single 1.099 0.020
CAV CD1 CE1 single 1.524 0.020
CAV HD12 CD1 single 1.092 0.020
CAV HD13 CD1 single 1.092 0.020
CAV CE2 CD2 single 1.524 0.020
CAV HD23 CD2 single 1.092 0.020
CAV HD22 CD2 single 1.092 0.020
CAV CE1 CZ single 1.524 0.020
CAV HE12 CE1 single 1.092 0.020
CAV HE13 CE1 single 1.092 0.020
CAV CZ CE2 single 1.524 0.020
CAV HE23 CE2 single 1.092 0.020
CAV HE22 CE2 single 1.092 0.020
CAV HZ2 CZ single 1.092 0.020
CAV HZ3 CZ single 1.092 0.020
CAV OH CH single 1.432 0.020
CAV CH CB1 single 1.524 0.020
CAV HH CH single 1.099 0.020
CAV HO OH single 0.967 0.020
CAV CB1 "CA'" single 1.524 0.020
CAV OB1 CB1 single 1.432 0.020
CAV HB1 CB1 single 1.099 0.020
CAV "CB'" "CA'" single 1.524 0.020
CAV "CA'" C single 1.500 0.020
CAV "HA'" "CA'" single 1.099 0.020
CAV CG1 "CB'" single 1.524 0.020
CAV CG2 "CB'" single 1.524 0.020
CAV "HB'" "CB'" single 1.099 0.020
CAV HG11 CG1 single 1.059 0.020
CAV HG12 CG1 single 1.059 0.020
CAV HG13 CG1 single 1.059 0.020
CAV HG21 CG2 single 1.059 0.020
CAV HG22 CG2 single 1.059 0.020
CAV HG23 CG2 single 1.059 0.020
CAV HOB1 OB1 single 0.967 0.020
CAV O C deloc 1.250 0.020
CAV C OXT 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
CAV OXT C O 123.000 3.000
CAV OXT C "CA'" 118.500 3.000
CAV O C "CA'" 118.500 3.000
CAV C "CA'" "HA'" 108.810 3.000
CAV C "CA'" "CB'" 109.470 3.000
CAV C "CA'" CB1 109.470 3.000
CAV "HA'" "CA'" "CB'" 108.340 3.000
CAV "HA'" "CA'" CB1 108.340 3.000
CAV "CB'" "CA'" CB1 111.000 3.000
CAV "CA'" "CB'" "HB'" 108.340 3.000
CAV "CA'" "CB'" CG2 111.000 3.000
CAV "CA'" "CB'" CG1 111.000 3.000
CAV "HB'" "CB'" CG2 108.340 3.000
CAV "HB'" "CB'" CG1 108.340 3.000
CAV CG2 "CB'" CG1 111.000 3.000
CAV "CB'" CG2 HG23 109.470 3.000
CAV "CB'" CG2 HG22 109.470 3.000
CAV "CB'" CG2 HG21 109.470 3.000
CAV HG23 CG2 HG22 109.470 3.000
CAV HG23 CG2 HG21 109.470 3.000
CAV HG22 CG2 HG21 109.470 3.000
CAV "CB'" CG1 HG13 109.470 3.000
CAV "CB'" CG1 HG12 109.470 3.000
CAV "CB'" CG1 HG11 109.470 3.000
CAV HG13 CG1 HG12 109.470 3.000
CAV HG13 CG1 HG11 109.470 3.000
CAV HG12 CG1 HG11 109.470 3.000
CAV "CA'" CB1 HB1 108.340 3.000
CAV "CA'" CB1 OB1 109.470 3.000
CAV "CA'" CB1 CH 111.000 3.000
CAV HB1 CB1 OB1 109.470 3.000
CAV HB1 CB1 CH 108.340 3.000
CAV OB1 CB1 CH 109.470 3.000
CAV CB1 OB1 HOB1 109.470 3.000
CAV CB1 CH HH 108.340 3.000
CAV CB1 CH OH 109.470 3.000
CAV CB1 CH CA 111.000 3.000
CAV HH CH OH 109.470 3.000
CAV HH CH CA 108.340 3.000
CAV OH CH CA 109.470 3.000
CAV CH OH HO 109.470 3.000
CAV CH CA HA 108.340 3.000
CAV CH CA N 109.470 3.000
CAV CH CA CB 111.000 3.000
CAV HA CA N 109.470 3.000
CAV HA CA CB 108.340 3.000
CAV N CA CB 109.470 3.000
CAV CA N H2 120.000 3.000
CAV CA N H 120.000 3.000
CAV H2 N H 120.000 3.000
CAV CA CB HB2 109.470 3.000
CAV CA CB HB3 109.470 3.000
CAV CA CB CG 111.000 3.000
CAV HB2 CB HB3 107.900 3.000
CAV HB2 CB CG 109.470 3.000
CAV HB3 CB CG 109.470 3.000
CAV CB CG HG 108.340 3.000
CAV CB CG CD2 109.470 3.000
CAV CB CG CD1 109.470 3.000
CAV HG CG CD2 108.340 3.000
CAV HG CG CD1 108.340 3.000
CAV CD2 CG CD1 109.470 3.000
CAV CG CD2 HD23 109.470 3.000
CAV CG CD2 HD22 109.470 3.000
CAV CG CD2 CE2 111.000 3.000
CAV HD23 CD2 HD22 107.900 3.000
CAV HD23 CD2 CE2 109.470 3.000
CAV HD22 CD2 CE2 109.470 3.000
CAV CD2 CE2 HE23 109.470 3.000
CAV CD2 CE2 HE22 109.470 3.000
CAV CD2 CE2 CZ 111.000 3.000
CAV HE23 CE2 HE22 107.900 3.000
CAV HE23 CE2 CZ 109.470 3.000
CAV HE22 CE2 CZ 109.470 3.000
CAV CE2 CZ HZ2 109.470 3.000
CAV CE2 CZ HZ3 109.470 3.000
CAV CE2 CZ CE1 111.000 3.000
CAV HZ2 CZ HZ3 107.900 3.000
CAV HZ2 CZ CE1 109.470 3.000
CAV HZ3 CZ CE1 109.470 3.000
CAV CZ CE1 HE12 109.470 3.000
CAV CZ CE1 HE13 109.470 3.000
CAV CZ CE1 CD1 111.000 3.000
CAV HE12 CE1 HE13 107.900 3.000
CAV HE12 CE1 CD1 109.470 3.000
CAV HE13 CE1 CD1 109.470 3.000
CAV CE1 CD1 HD13 109.470 3.000
CAV CE1 CD1 HD12 109.470 3.000
CAV CE1 CD1 CG 111.000 3.000
CAV HD13 CD1 HD12 107.900 3.000
CAV HD13 CD1 CG 109.470 3.000
CAV HD12 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
CAV var_1 OXT C "CA'" CB1 59.874 20.000 3
CAV var_2 C "CA'" "CB'" CG1 -60.845 20.000 3
CAV var_3 "CA'" "CB'" CG2 HG21 -67.159 20.000 3
CAV var_4 "CA'" "CB'" CG1 HG11 -179.987 20.000 3
CAV var_5 C "CA'" CB1 CH -66.050 20.000 3
CAV var_6 "CA'" CB1 OB1 HOB1 60.012 20.000 1
CAV var_7 "CA'" CB1 CH CA 179.967 20.000 3
CAV var_8 CB1 CH OH HO -60.055 20.000 1
CAV var_9 CB1 CH CA CB 179.967 20.000 3
CAV var_10 CH CA N H 173.760 20.000 1
CAV var_11 CH CA CB CG 180.000 20.000 3
CAV var_12 CA CB CG CD2 -60.000 20.000 3
CAV var_13 CB CG CD1 CE1 180.000 20.000 3
CAV var_14 CB CG CD2 CE2 180.000 20.000 3
CAV var_15 CG CD2 CE2 CZ 60.000 20.000 3
CAV var_16 CD2 CE2 CZ CE1 -60.000 20.000 3
CAV var_17 CE2 CZ CE1 CD1 60.000 20.000 3
CAV var_18 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
CAV chir_01 CA N CB CH negativ
CAV chir_02 CG CB CD1 CD2 negativ
CAV chir_03 CH CA OH CB1 negativ
CAV chir_04 CB1 CH "CA'" OB1 negativ
CAV chir_05 "CA'" CB1 "CB'" C negativ
CAV chir_06 "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
CAV plan-1 N 0.020
CAV plan-1 CA 0.020
CAV plan-1 H 0.020
CAV plan-1 H2 0.020
CAV plan-2 C 0.020
CAV plan-2 "CA'" 0.020
CAV plan-2 O 0.020
CAV plan-2 OXT 0.020
# ------------------------------------------------------
|
