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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
SP5 SP5 'N-[3-({4-[(3-aminopropyl)amino]butyl' non-polymer 45 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SP5
#
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
SP5 OAA O O 0.000 0.000 0.000 0.000
SP5 CAC C C 0.000 -0.303 -1.174 0.011
SP5 CAB C CH3 0.000 0.772 -2.230 0.020
SP5 HABB H H 0.000 0.418 -3.100 -0.470
SP5 HABA H H 0.000 1.630 -1.867 -0.484
SP5 HAB H H 0.000 1.026 -2.468 1.021
SP5 NAD N NH1 0.000 -1.602 -1.535 0.015
SP5 HNAD H H 0.000 -1.854 -2.513 0.025
SP5 CAE C CH2 0.000 -2.647 -0.508 0.006
SP5 HAE H H 0.000 -2.546 0.106 -0.892
SP5 HAEA H H 0.000 -2.545 0.124 0.891
SP5 CAF C CH2 0.000 -4.022 -1.180 0.013
SP5 HAF H H 0.000 -4.121 -1.794 0.911
SP5 HAFA H H 0.000 -4.122 -1.812 -0.872
SP5 CAG C CH2 0.000 -5.113 -0.108 0.003
SP5 HAG H H 0.000 -5.012 0.505 -0.895
SP5 HAGA H H 0.000 -5.011 0.524 0.887
SP5 NAH N NH1 0.000 -6.433 -0.753 0.010
SP5 HNAH H H 0.000 -6.582 -1.752 0.020
SP5 CAI C CH2 0.000 -7.508 0.247 0.001
SP5 HAI H H 0.000 -7.423 0.864 -0.897
SP5 HAIA H H 0.000 -7.422 0.881 0.886
SP5 CAJ C CH2 0.000 -8.865 -0.461 0.008
SP5 HAJ H H 0.000 -8.948 -1.078 0.905
SP5 HAJA H H 0.000 -8.948 -1.095 -0.877
SP5 CAK C CH2 0.000 -9.985 0.582 -0.002
SP5 HAK H H 0.000 -9.900 1.198 -0.899
SP5 HAKA H H 0.000 -9.899 1.216 0.883
SP5 CAL C CH2 0.000 -11.340 -0.127 0.006
SP5 HAL H H 0.000 -11.423 -0.744 0.903
SP5 HALA H H 0.000 -11.424 -0.760 -0.880
SP5 NAM N NH1 0.000 -12.416 0.874 -0.003
SP5 HNAM H H 0.000 -12.268 1.873 -0.012
SP5 CAN C CH2 0.000 -13.735 0.229 0.004
SP5 HAN H H 0.000 -13.835 -0.386 0.901
SP5 HANA H H 0.000 -13.835 -0.402 -0.882
SP5 CAO C CH2 0.000 -14.827 1.301 -0.006
SP5 HAO H H 0.000 -14.725 1.915 -0.903
SP5 HAOA H H 0.000 -14.724 1.932 0.880
SP5 CAP C CH2 0.000 -16.202 0.629 0.001
SP5 HAP H H 0.000 -16.302 0.014 0.898
SP5 HAPA H H 0.000 -16.302 -0.003 -0.885
SP5 NAQ N NH2 0.000 -17.249 1.658 -0.009
SP5 HNAA H H 0.000 -17.956 1.675 0.717
SP5 HNAQ H H 0.000 -17.272 2.358 -0.741
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
SP5 OAA n/a CAC START
SP5 CAC OAA NAD .
SP5 CAB CAC HAB .
SP5 HABB CAB . .
SP5 HABA CAB . .
SP5 HAB CAB . .
SP5 NAD CAC CAE .
SP5 HNAD NAD . .
SP5 CAE NAD CAF .
SP5 HAE CAE . .
SP5 HAEA CAE . .
SP5 CAF CAE CAG .
SP5 HAF CAF . .
SP5 HAFA CAF . .
SP5 CAG CAF NAH .
SP5 HAG CAG . .
SP5 HAGA CAG . .
SP5 NAH CAG CAI .
SP5 HNAH NAH . .
SP5 CAI NAH CAJ .
SP5 HAI CAI . .
SP5 HAIA CAI . .
SP5 CAJ CAI CAK .
SP5 HAJ CAJ . .
SP5 HAJA CAJ . .
SP5 CAK CAJ CAL .
SP5 HAK CAK . .
SP5 HAKA CAK . .
SP5 CAL CAK NAM .
SP5 HAL CAL . .
SP5 HALA CAL . .
SP5 NAM CAL CAN .
SP5 HNAM NAM . .
SP5 CAN NAM CAO .
SP5 HAN CAN . .
SP5 HANA CAN . .
SP5 CAO CAN CAP .
SP5 HAO CAO . .
SP5 HAOA CAO . .
SP5 CAP CAO NAQ .
SP5 HAP CAP . .
SP5 HAPA CAP . .
SP5 NAQ CAP HNAQ .
SP5 HNAA NAQ . .
SP5 HNAQ NAQ . 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
SP5 CAB CAC single 1.500 0.020
SP5 CAC OAA double 1.220 0.020
SP5 NAD CAC single 1.330 0.020
SP5 CAE NAD single 1.450 0.020
SP5 CAF CAE single 1.524 0.020
SP5 CAG CAF single 1.524 0.020
SP5 NAH CAG single 1.450 0.020
SP5 CAI NAH single 1.450 0.020
SP5 CAJ CAI single 1.524 0.020
SP5 CAK CAJ single 1.524 0.020
SP5 CAL CAK single 1.524 0.020
SP5 NAM CAL single 1.450 0.020
SP5 CAN NAM single 1.450 0.020
SP5 CAO CAN single 1.524 0.020
SP5 CAP CAO single 1.524 0.020
SP5 NAQ CAP single 1.450 0.020
SP5 HAB CAB single 1.059 0.020
SP5 HABA CAB single 1.059 0.020
SP5 HABB CAB single 1.059 0.020
SP5 HNAD NAD single 1.010 0.020
SP5 HAE CAE single 1.092 0.020
SP5 HAEA CAE single 1.092 0.020
SP5 HAF CAF single 1.092 0.020
SP5 HAFA CAF single 1.092 0.020
SP5 HAG CAG single 1.092 0.020
SP5 HAGA CAG single 1.092 0.020
SP5 HNAH NAH single 1.010 0.020
SP5 HAI CAI single 1.092 0.020
SP5 HAIA CAI single 1.092 0.020
SP5 HAJ CAJ single 1.092 0.020
SP5 HAJA CAJ single 1.092 0.020
SP5 HAK CAK single 1.092 0.020
SP5 HAKA CAK single 1.092 0.020
SP5 HAL CAL single 1.092 0.020
SP5 HALA CAL single 1.092 0.020
SP5 HNAM NAM single 1.010 0.020
SP5 HAN CAN single 1.092 0.020
SP5 HANA CAN single 1.092 0.020
SP5 HAO CAO single 1.092 0.020
SP5 HAOA CAO single 1.092 0.020
SP5 HAP CAP single 1.092 0.020
SP5 HAPA CAP single 1.092 0.020
SP5 HNAQ NAQ single 1.010 0.020
SP5 HNAA NAQ single 1.010 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
SP5 OAA CAC CAB 123.000 3.000
SP5 OAA CAC NAD 123.000 3.000
SP5 CAB CAC NAD 116.500 3.000
SP5 CAC CAB HABB 109.470 3.000
SP5 CAC CAB HABA 109.470 3.000
SP5 CAC CAB HAB 109.470 3.000
SP5 HABB CAB HABA 109.470 3.000
SP5 HABB CAB HAB 109.470 3.000
SP5 HABA CAB HAB 109.470 3.000
SP5 CAC NAD HNAD 120.000 3.000
SP5 CAC NAD CAE 121.500 3.000
SP5 HNAD NAD CAE 118.500 3.000
SP5 NAD CAE HAE 109.470 3.000
SP5 NAD CAE HAEA 109.470 3.000
SP5 NAD CAE CAF 112.000 3.000
SP5 HAE CAE HAEA 107.900 3.000
SP5 HAE CAE CAF 109.470 3.000
SP5 HAEA CAE CAF 109.470 3.000
SP5 CAE CAF HAF 109.470 3.000
SP5 CAE CAF HAFA 109.470 3.000
SP5 CAE CAF CAG 111.000 3.000
SP5 HAF CAF HAFA 107.900 3.000
SP5 HAF CAF CAG 109.470 3.000
SP5 HAFA CAF CAG 109.470 3.000
SP5 CAF CAG HAG 109.470 3.000
SP5 CAF CAG HAGA 109.470 3.000
SP5 CAF CAG NAH 112.000 3.000
SP5 HAG CAG HAGA 107.900 3.000
SP5 HAG CAG NAH 109.470 3.000
SP5 HAGA CAG NAH 109.470 3.000
SP5 CAG NAH HNAH 118.500 3.000
SP5 CAG NAH CAI 120.000 3.000
SP5 HNAH NAH CAI 118.500 3.000
SP5 NAH CAI HAI 109.470 3.000
SP5 NAH CAI HAIA 109.470 3.000
SP5 NAH CAI CAJ 112.000 3.000
SP5 HAI CAI HAIA 107.900 3.000
SP5 HAI CAI CAJ 109.470 3.000
SP5 HAIA CAI CAJ 109.470 3.000
SP5 CAI CAJ HAJ 109.470 3.000
SP5 CAI CAJ HAJA 109.470 3.000
SP5 CAI CAJ CAK 111.000 3.000
SP5 HAJ CAJ HAJA 107.900 3.000
SP5 HAJ CAJ CAK 109.470 3.000
SP5 HAJA CAJ CAK 109.470 3.000
SP5 CAJ CAK HAK 109.470 3.000
SP5 CAJ CAK HAKA 109.470 3.000
SP5 CAJ CAK CAL 111.000 3.000
SP5 HAK CAK HAKA 107.900 3.000
SP5 HAK CAK CAL 109.470 3.000
SP5 HAKA CAK CAL 109.470 3.000
SP5 CAK CAL HAL 109.470 3.000
SP5 CAK CAL HALA 109.470 3.000
SP5 CAK CAL NAM 112.000 3.000
SP5 HAL CAL HALA 107.900 3.000
SP5 HAL CAL NAM 109.470 3.000
SP5 HALA CAL NAM 109.470 3.000
SP5 CAL NAM HNAM 118.500 3.000
SP5 CAL NAM CAN 120.000 3.000
SP5 HNAM NAM CAN 118.500 3.000
SP5 NAM CAN HAN 109.470 3.000
SP5 NAM CAN HANA 109.470 3.000
SP5 NAM CAN CAO 112.000 3.000
SP5 HAN CAN HANA 107.900 3.000
SP5 HAN CAN CAO 109.470 3.000
SP5 HANA CAN CAO 109.470 3.000
SP5 CAN CAO HAO 109.470 3.000
SP5 CAN CAO HAOA 109.470 3.000
SP5 CAN CAO CAP 111.000 3.000
SP5 HAO CAO HAOA 107.900 3.000
SP5 HAO CAO CAP 109.470 3.000
SP5 HAOA CAO CAP 109.470 3.000
SP5 CAO CAP HAP 109.470 3.000
SP5 CAO CAP HAPA 109.470 3.000
SP5 CAO CAP NAQ 109.470 3.000
SP5 HAP CAP HAPA 107.900 3.000
SP5 HAP CAP NAQ 109.470 3.000
SP5 HAPA CAP NAQ 109.470 3.000
SP5 CAP NAQ HNAA 120.000 3.000
SP5 CAP NAQ HNAQ 120.000 3.000
SP5 HNAA NAQ HNAQ 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
SP5 var_1 OAA CAC CAB HAB 89.922 20.000 1
SP5 CONST_1 OAA CAC NAD CAE 0.000 0.000 0
SP5 var_2 CAC NAD CAE CAF 179.993 20.000 3
SP5 var_3 NAD CAE CAF CAG -179.974 20.000 3
SP5 var_4 CAE CAF CAG NAH -179.985 20.000 3
SP5 var_5 CAF CAG NAH CAI 179.987 20.000 3
SP5 var_6 CAG NAH CAI CAJ 179.972 20.000 3
SP5 var_7 NAH CAI CAJ CAK 179.987 20.000 3
SP5 var_8 CAI CAJ CAK CAL 180.000 20.000 3
SP5 var_9 CAJ CAK CAL NAM 179.972 20.000 3
SP5 var_10 CAK CAL NAM CAN 179.985 20.000 3
SP5 var_11 CAL NAM CAN CAO -179.984 20.000 3
SP5 var_12 NAM CAN CAO CAP 179.987 20.000 3
SP5 var_13 CAN CAO CAP NAQ -179.987 20.000 3
SP5 var_14 CAO CAP NAQ HNAQ 56.058 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
SP5 plan-1 CAC 0.020
SP5 plan-1 CAB 0.020
SP5 plan-1 OAA 0.020
SP5 plan-1 NAD 0.020
SP5 plan-1 HNAD 0.020
SP5 plan-2 NAD 0.020
SP5 plan-2 CAC 0.020
SP5 plan-2 CAE 0.020
SP5 plan-2 HNAD 0.020
SP5 plan-3 NAH 0.020
SP5 plan-3 CAG 0.020
SP5 plan-3 CAI 0.020
SP5 plan-3 HNAH 0.020
SP5 plan-4 NAM 0.020
SP5 plan-4 CAL 0.020
SP5 plan-4 CAN 0.020
SP5 plan-4 HNAM 0.020
SP5 plan-5 NAQ 0.020
SP5 plan-5 CAP 0.020
SP5 plan-5 HNAQ 0.020
SP5 plan-5 HNAA 0.020
# ------------------------------------------------------
|
