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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
SSV SSV '(3E,5E,7E,9E,11E,13E)-pentadeca-3,5,' non-polymer 34 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SSV
#
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
SSV OAC O O 0.000 0.000 0.000 0.000
SSV CAP C C 0.000 -0.241 -1.193 0.000
SSV CAB C CH3 0.000 0.889 -2.189 0.000
SSV HAB3 H H 0.000 0.583 -3.072 -0.500
SSV HAB2 H H 0.000 1.727 -1.775 -0.499
SSV HAB1 H H 0.000 1.155 -2.424 0.998
SSV CAO C C1 0.000 -1.565 -1.637 0.000
SSV HAO H H 0.000 -1.779 -2.693 0.000
SSV CAN C C1 0.000 -2.601 -0.723 0.000
SSV HAN H H 0.000 -2.387 0.332 0.000
SSV CAM C C1 0.000 -3.925 -1.168 0.000
SSV HAM H H 0.000 -4.138 -2.224 0.000
SSV CAL C C1 0.000 -4.960 -0.255 0.000
SSV HAL H H 0.000 -4.746 0.800 0.000
SSV CAK C C1 0.000 -6.285 -0.700 0.000
SSV HAK H H 0.000 -6.499 -1.756 0.000
SSV CAJ C C1 0.000 -7.319 0.212 0.000
SSV HAJ H H 0.000 -7.106 1.267 0.000
SSV CAI C C1 0.000 -8.647 -0.235 0.000
SSV HAI H H 0.000 -8.860 -1.290 0.000
SSV CAH C C1 0.000 -9.670 0.669 0.000
SSV HAH H H 0.000 -9.457 1.725 0.000
SSV CAG C C1 0.000 -11.002 0.222 0.000
SSV HAG H H 0.000 -11.216 -0.834 0.000
SSV CAF C C1 0.000 -12.022 1.122 0.000
SSV HAF H H 0.000 -11.809 2.177 0.000
SSV CAE C C1 0.000 -13.365 0.670 0.000
SSV HAE H H 0.000 -13.578 -0.386 0.000
SSV CAD C C1 0.000 -14.368 1.555 0.000
SSV HAD H H 0.000 -14.154 2.611 0.000
SSV CAA C CH3 0.000 -15.796 1.075 0.000
SSV HAA3 H H 0.000 -16.448 1.909 0.000
SSV HAA2 H H 0.000 -15.971 0.489 -0.864
SSV HAA1 H H 0.000 -15.971 0.490 0.865
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
SSV OAC n/a CAP START
SSV CAP OAC CAO .
SSV CAB CAP HAB1 .
SSV HAB3 CAB . .
SSV HAB2 CAB . .
SSV HAB1 CAB . .
SSV CAO CAP CAN .
SSV HAO CAO . .
SSV CAN CAO CAM .
SSV HAN CAN . .
SSV CAM CAN CAL .
SSV HAM CAM . .
SSV CAL CAM CAK .
SSV HAL CAL . .
SSV CAK CAL CAJ .
SSV HAK CAK . .
SSV CAJ CAK CAI .
SSV HAJ CAJ . .
SSV CAI CAJ CAH .
SSV HAI CAI . .
SSV CAH CAI CAG .
SSV HAH CAH . .
SSV CAG CAH CAF .
SSV HAG CAG . .
SSV CAF CAG CAE .
SSV HAF CAF . .
SSV CAE CAF CAD .
SSV HAE CAE . .
SSV CAD CAE CAA .
SSV HAD CAD . .
SSV CAA CAD HAA1 .
SSV HAA3 CAA . .
SSV HAA2 CAA . .
SSV HAA1 CAA . END
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
SSV CAB CAP single 1.500 0.020
SSV CAP OAC double 1.220 0.020
SSV CAO CAP single 1.475 0.020
SSV CAN CAO double 1.330 0.020
SSV CAM CAN single 1.460 0.020
SSV CAL CAM double 1.330 0.020
SSV CAK CAL single 1.460 0.020
SSV CAJ CAK double 1.330 0.020
SSV CAI CAJ single 1.460 0.020
SSV CAH CAI double 1.330 0.020
SSV CAG CAH single 1.460 0.020
SSV CAF CAG double 1.330 0.020
SSV CAE CAF single 1.460 0.020
SSV CAD CAE double 1.330 0.020
SSV CAA CAD single 1.510 0.020
SSV HAB1 CAB single 1.059 0.020
SSV HAB2 CAB single 1.059 0.020
SSV HAB3 CAB single 1.059 0.020
SSV HAO CAO single 1.077 0.020
SSV HAN CAN single 1.077 0.020
SSV HAM CAM single 1.077 0.020
SSV HAL CAL single 1.077 0.020
SSV HAK CAK single 1.077 0.020
SSV HAJ CAJ single 1.077 0.020
SSV HAI CAI single 1.077 0.020
SSV HAH CAH single 1.077 0.020
SSV HAG CAG single 1.077 0.020
SSV HAF CAF single 1.077 0.020
SSV HAE CAE single 1.077 0.020
SSV HAD CAD single 1.077 0.020
SSV HAA1 CAA single 1.059 0.020
SSV HAA2 CAA single 1.059 0.020
SSV HAA3 CAA 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
SSV OAC CAP CAB 123.000 3.000
SSV OAC CAP CAO 120.500 3.000
SSV CAB CAP CAO 120.000 3.000
SSV CAP CAB HAB3 109.470 3.000
SSV CAP CAB HAB2 109.470 3.000
SSV CAP CAB HAB1 109.470 3.000
SSV HAB3 CAB HAB2 109.470 3.000
SSV HAB3 CAB HAB1 109.470 3.000
SSV HAB2 CAB HAB1 109.470 3.000
SSV CAP CAO HAO 120.000 3.000
SSV CAP CAO CAN 120.000 3.000
SSV HAO CAO CAN 120.000 3.000
SSV CAO CAN HAN 120.000 3.000
SSV CAO CAN CAM 120.000 3.000
SSV HAN CAN CAM 120.000 3.000
SSV CAN CAM HAM 120.000 3.000
SSV CAN CAM CAL 120.000 3.000
SSV HAM CAM CAL 120.000 3.000
SSV CAM CAL HAL 120.000 3.000
SSV CAM CAL CAK 120.000 3.000
SSV HAL CAL CAK 120.000 3.000
SSV CAL CAK HAK 120.000 3.000
SSV CAL CAK CAJ 120.000 3.000
SSV HAK CAK CAJ 120.000 3.000
SSV CAK CAJ HAJ 120.000 3.000
SSV CAK CAJ CAI 120.000 3.000
SSV HAJ CAJ CAI 120.000 3.000
SSV CAJ CAI HAI 120.000 3.000
SSV CAJ CAI CAH 120.000 3.000
SSV HAI CAI CAH 120.000 3.000
SSV CAI CAH HAH 120.000 3.000
SSV CAI CAH CAG 120.000 3.000
SSV HAH CAH CAG 120.000 3.000
SSV CAH CAG HAG 120.000 3.000
SSV CAH CAG CAF 120.000 3.000
SSV HAG CAG CAF 120.000 3.000
SSV CAG CAF HAF 120.000 3.000
SSV CAG CAF CAE 120.000 3.000
SSV HAF CAF CAE 120.000 3.000
SSV CAF CAE HAE 120.000 3.000
SSV CAF CAE CAD 120.000 3.000
SSV HAE CAE CAD 120.000 3.000
SSV CAE CAD HAD 120.000 3.000
SSV CAE CAD CAA 120.000 3.000
SSV HAD CAD CAA 120.000 3.000
SSV CAD CAA HAA3 109.470 3.000
SSV CAD CAA HAA2 109.470 3.000
SSV CAD CAA HAA1 109.470 3.000
SSV HAA3 CAA HAA2 109.470 3.000
SSV HAA3 CAA HAA1 109.470 3.000
SSV HAA2 CAA HAA1 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
SSV var_1 OAC CAP CAB HAB1 90.033 20.000 1
SSV var_2 OAC CAP CAO CAN 0.000 20.000 1
SSV CONST_1 CAP CAO CAN CAM 180.000 0.000 0
SSV var_3 CAO CAN CAM CAL 180.000 20.000 1
SSV CONST_2 CAN CAM CAL CAK 180.000 0.000 0
SSV var_4 CAM CAL CAK CAJ 180.000 20.000 1
SSV CONST_3 CAL CAK CAJ CAI 180.000 0.000 0
SSV var_5 CAK CAJ CAI CAH 180.000 20.000 1
SSV CONST_4 CAJ CAI CAH CAG 180.000 0.000 0
SSV var_6 CAI CAH CAG CAF 180.000 20.000 1
SSV CONST_5 CAH CAG CAF CAE 180.000 0.000 0
SSV var_7 CAG CAF CAE CAD 180.000 20.000 1
SSV CONST_6 CAF CAE CAD CAA 180.000 0.000 0
SSV var_8 CAE CAD CAA HAA1 60.021 20.000 1
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
SSV plan-1 CAP 0.020
SSV plan-1 CAB 0.020
SSV plan-1 OAC 0.020
SSV plan-1 CAO 0.020
SSV plan-1 HAO 0.020
SSV plan-2 CAO 0.020
SSV plan-2 CAP 0.020
SSV plan-2 CAN 0.020
SSV plan-2 HAO 0.020
SSV plan-2 CAM 0.020
SSV plan-2 HAN 0.020
SSV plan-2 HAM 0.020
SSV plan-3 CAM 0.020
SSV plan-3 CAN 0.020
SSV plan-3 CAL 0.020
SSV plan-3 HAM 0.020
SSV plan-3 CAK 0.020
SSV plan-3 HAL 0.020
SSV plan-3 HAN 0.020
SSV plan-3 HAK 0.020
SSV plan-4 CAK 0.020
SSV plan-4 CAL 0.020
SSV plan-4 CAJ 0.020
SSV plan-4 HAK 0.020
SSV plan-4 CAI 0.020
SSV plan-4 HAJ 0.020
SSV plan-4 HAL 0.020
SSV plan-4 HAI 0.020
SSV plan-5 CAI 0.020
SSV plan-5 CAJ 0.020
SSV plan-5 CAH 0.020
SSV plan-5 HAI 0.020
SSV plan-5 CAG 0.020
SSV plan-5 HAH 0.020
SSV plan-5 HAJ 0.020
SSV plan-5 HAG 0.020
SSV plan-6 CAG 0.020
SSV plan-6 CAH 0.020
SSV plan-6 CAF 0.020
SSV plan-6 HAG 0.020
SSV plan-6 CAE 0.020
SSV plan-6 HAF 0.020
SSV plan-6 HAH 0.020
SSV plan-6 HAE 0.020
SSV plan-7 CAE 0.020
SSV plan-7 CAF 0.020
SSV plan-7 CAD 0.020
SSV plan-7 HAE 0.020
SSV plan-7 CAA 0.020
SSV plan-7 HAD 0.020
SSV plan-7 HAF 0.020
# ------------------------------------------------------
|
