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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
SP7 SP7 'N-{(1S)-3-[(4-aminobutyl)amino]-1-me' non-polymer 37 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SP7
#
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
SP7 OAA O O 0.000 0.000 0.000 0.000
SP7 CAD C C 0.000 -0.736 0.426 0.864
SP7 CAC C CH3 0.000 -0.335 1.639 1.664
SP7 HACB H H 0.000 -0.755 1.579 2.635
SP7 HACA H H 0.000 0.721 1.681 1.740
SP7 HAC H H 0.000 -0.688 2.515 1.182
SP7 NAE N NH1 0.000 -1.912 -0.185 1.109
SP7 HNAE H H 0.000 -2.525 0.169 1.829
SP7 CAF C CH1 0.000 -2.300 -1.364 0.331
SP7 HAF H H 0.000 -1.939 -1.258 -0.701
SP7 CAB C CH3 0.000 -1.686 -2.616 0.961
SP7 HABB H H 0.000 -0.630 -2.529 0.966
SP7 HABA H H 0.000 -2.034 -2.720 1.957
SP7 HAB H H 0.000 -1.966 -3.470 0.400
SP7 CAG C CH2 0.000 -3.825 -1.492 0.327
SP7 HAG H H 0.000 -4.191 -1.509 1.356
SP7 HAGA H H 0.000 -4.111 -2.419 -0.175
SP7 CAH C CH2 0.000 -4.435 -0.299 -0.413
SP7 HAH H H 0.000 -4.066 -0.283 -1.441
SP7 HAHA H H 0.000 -4.147 0.626 0.090
SP7 NAI N NH1 0.000 -5.898 -0.421 -0.418
SP7 HNAI H H 0.000 -6.410 -1.181 0.006
SP7 CAJ C CH2 0.000 -6.519 0.709 -1.122
SP7 HAJ H H 0.000 -6.165 0.732 -2.155
SP7 HAJA H H 0.000 -6.246 1.641 -0.624
SP7 CAK C CH2 0.000 -8.040 0.546 -1.106
SP7 HAK H H 0.000 -8.392 0.522 -0.072
SP7 HAKA H H 0.000 -8.311 -0.387 -1.603
SP7 CAL C CH2 0.000 -8.687 1.723 -1.839
SP7 HAL H H 0.000 -8.333 1.747 -2.872
SP7 HALA H H 0.000 -8.414 2.656 -1.340
SP7 CAM C CH2 0.000 -10.208 1.561 -1.823
SP7 HAM H H 0.000 -10.560 1.537 -0.789
SP7 HAMA H H 0.000 -10.479 0.627 -2.320
SP7 NAN N NH2 0.000 -10.828 2.691 -2.527
SP7 HNAA H H 0.000 -11.520 3.266 -2.062
SP7 HNAN H H 0.000 -10.568 2.902 -3.483
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
SP7 OAA n/a CAD START
SP7 CAD OAA NAE .
SP7 CAC CAD HAC .
SP7 HACB CAC . .
SP7 HACA CAC . .
SP7 HAC CAC . .
SP7 NAE CAD CAF .
SP7 HNAE NAE . .
SP7 CAF NAE CAG .
SP7 HAF CAF . .
SP7 CAB CAF HAB .
SP7 HABB CAB . .
SP7 HABA CAB . .
SP7 HAB CAB . .
SP7 CAG CAF CAH .
SP7 HAG CAG . .
SP7 HAGA CAG . .
SP7 CAH CAG NAI .
SP7 HAH CAH . .
SP7 HAHA CAH . .
SP7 NAI CAH CAJ .
SP7 HNAI NAI . .
SP7 CAJ NAI CAK .
SP7 HAJ CAJ . .
SP7 HAJA CAJ . .
SP7 CAK CAJ CAL .
SP7 HAK CAK . .
SP7 HAKA CAK . .
SP7 CAL CAK CAM .
SP7 HAL CAL . .
SP7 HALA CAL . .
SP7 CAM CAL NAN .
SP7 HAM CAM . .
SP7 HAMA CAM . .
SP7 NAN CAM HNAN .
SP7 HNAA NAN . .
SP7 HNAN NAN . 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
SP7 CAC CAD single 1.500 0.020
SP7 CAD OAA double 1.220 0.020
SP7 NAE CAD single 1.330 0.020
SP7 CAF NAE single 1.450 0.020
SP7 CAB CAF single 1.524 0.020
SP7 CAG CAF single 1.524 0.020
SP7 CAH CAG single 1.524 0.020
SP7 NAI CAH single 1.450 0.020
SP7 CAJ NAI single 1.450 0.020
SP7 CAK CAJ single 1.524 0.020
SP7 CAL CAK single 1.524 0.020
SP7 CAM CAL single 1.524 0.020
SP7 NAN CAM single 1.450 0.020
SP7 HAC CAC single 1.059 0.020
SP7 HACA CAC single 1.059 0.020
SP7 HACB CAC single 1.059 0.020
SP7 HNAE NAE single 1.010 0.020
SP7 HAF CAF single 1.099 0.020
SP7 HAB CAB single 1.059 0.020
SP7 HABA CAB single 1.059 0.020
SP7 HABB CAB single 1.059 0.020
SP7 HAG CAG single 1.092 0.020
SP7 HAGA CAG single 1.092 0.020
SP7 HAH CAH single 1.092 0.020
SP7 HAHA CAH single 1.092 0.020
SP7 HNAI NAI single 1.010 0.020
SP7 HAJ CAJ single 1.092 0.020
SP7 HAJA CAJ single 1.092 0.020
SP7 HAK CAK single 1.092 0.020
SP7 HAKA CAK single 1.092 0.020
SP7 HAL CAL single 1.092 0.020
SP7 HALA CAL single 1.092 0.020
SP7 HAM CAM single 1.092 0.020
SP7 HAMA CAM single 1.092 0.020
SP7 HNAN NAN single 1.010 0.020
SP7 HNAA NAN 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
SP7 OAA CAD CAC 123.000 3.000
SP7 OAA CAD NAE 123.000 3.000
SP7 CAC CAD NAE 116.500 3.000
SP7 CAD CAC HACB 109.470 3.000
SP7 CAD CAC HACA 109.470 3.000
SP7 CAD CAC HAC 109.470 3.000
SP7 HACB CAC HACA 109.470 3.000
SP7 HACB CAC HAC 109.470 3.000
SP7 HACA CAC HAC 109.470 3.000
SP7 CAD NAE HNAE 120.000 3.000
SP7 CAD NAE CAF 121.500 3.000
SP7 HNAE NAE CAF 118.500 3.000
SP7 NAE CAF HAF 108.550 3.000
SP7 NAE CAF CAB 110.000 3.000
SP7 NAE CAF CAG 110.000 3.000
SP7 HAF CAF CAB 108.340 3.000
SP7 HAF CAF CAG 108.340 3.000
SP7 CAB CAF CAG 111.000 3.000
SP7 CAF CAB HABB 109.470 3.000
SP7 CAF CAB HABA 109.470 3.000
SP7 CAF CAB HAB 109.470 3.000
SP7 HABB CAB HABA 109.470 3.000
SP7 HABB CAB HAB 109.470 3.000
SP7 HABA CAB HAB 109.470 3.000
SP7 CAF CAG HAG 109.470 3.000
SP7 CAF CAG HAGA 109.470 3.000
SP7 CAF CAG CAH 111.000 3.000
SP7 HAG CAG HAGA 107.900 3.000
SP7 HAG CAG CAH 109.470 3.000
SP7 HAGA CAG CAH 109.470 3.000
SP7 CAG CAH HAH 109.470 3.000
SP7 CAG CAH HAHA 109.470 3.000
SP7 CAG CAH NAI 112.000 3.000
SP7 HAH CAH HAHA 107.900 3.000
SP7 HAH CAH NAI 109.470 3.000
SP7 HAHA CAH NAI 109.470 3.000
SP7 CAH NAI HNAI 118.500 3.000
SP7 CAH NAI CAJ 120.000 3.000
SP7 HNAI NAI CAJ 118.500 3.000
SP7 NAI CAJ HAJ 109.470 3.000
SP7 NAI CAJ HAJA 109.470 3.000
SP7 NAI CAJ CAK 112.000 3.000
SP7 HAJ CAJ HAJA 107.900 3.000
SP7 HAJ CAJ CAK 109.470 3.000
SP7 HAJA CAJ CAK 109.470 3.000
SP7 CAJ CAK HAK 109.470 3.000
SP7 CAJ CAK HAKA 109.470 3.000
SP7 CAJ CAK CAL 111.000 3.000
SP7 HAK CAK HAKA 107.900 3.000
SP7 HAK CAK CAL 109.470 3.000
SP7 HAKA CAK CAL 109.470 3.000
SP7 CAK CAL HAL 109.470 3.000
SP7 CAK CAL HALA 109.470 3.000
SP7 CAK CAL CAM 111.000 3.000
SP7 HAL CAL HALA 107.900 3.000
SP7 HAL CAL CAM 109.470 3.000
SP7 HALA CAL CAM 109.470 3.000
SP7 CAL CAM HAM 109.470 3.000
SP7 CAL CAM HAMA 109.470 3.000
SP7 CAL CAM NAN 109.470 3.000
SP7 HAM CAM HAMA 107.900 3.000
SP7 HAM CAM NAN 109.470 3.000
SP7 HAMA CAM NAN 109.470 3.000
SP7 CAM NAN HNAA 120.000 3.000
SP7 CAM NAN HNAN 120.000 3.000
SP7 HNAA NAN HNAN 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
SP7 var_1 OAA CAD CAC HAC 90.060 20.000 1
SP7 CONST_1 OAA CAD NAE CAF 0.000 0.000 0
SP7 var_2 CAD NAE CAF CAG -155.022 20.000 3
SP7 var_3 NAE CAF CAB HAB -179.994 20.000 3
SP7 var_4 NAE CAF CAG CAH 65.013 20.000 3
SP7 var_5 CAF CAG CAH NAI 179.988 20.000 3
SP7 var_6 CAG CAH NAI CAJ -180.000 20.000 3
SP7 var_7 CAH NAI CAJ CAK 179.997 20.000 3
SP7 var_8 NAI CAJ CAK CAL 179.994 20.000 3
SP7 var_9 CAJ CAK CAL CAM 180.000 20.000 3
SP7 var_10 CAK CAL CAM NAN -179.958 20.000 3
SP7 var_11 CAL CAM NAN HNAN 56.003 20.000 1
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
SP7 chir_01 CAF NAE CAB CAG 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
SP7 plan-1 CAD 0.020
SP7 plan-1 CAC 0.020
SP7 plan-1 OAA 0.020
SP7 plan-1 NAE 0.020
SP7 plan-1 HNAE 0.020
SP7 plan-2 NAE 0.020
SP7 plan-2 CAD 0.020
SP7 plan-2 CAF 0.020
SP7 plan-2 HNAE 0.020
SP7 plan-3 NAI 0.020
SP7 plan-3 CAH 0.020
SP7 plan-3 CAJ 0.020
SP7 plan-3 HNAI 0.020
SP7 plan-4 NAN 0.020
SP7 plan-4 CAM 0.020
SP7 plan-4 HNAN 0.020
SP7 plan-4 HNAA 0.020
# ------------------------------------------------------
|
