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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
P4L P4L '2-pyridin-2-yl-7,8-dihydro-5H-thiopy' non-polymer 28 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P4L
#
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
P4L O6 O OH1 0.000 0.000 0.000 0.000
P4L HO6 H H 0.000 0.303 0.116 0.911
P4L C6 C CR6 0.000 -1.293 -0.408 0.004
P4L N1 N NRD6 0.000 -2.267 0.485 -0.019
P4L C5 C CR6 0.000 -1.596 -1.780 0.031
P4L CAH C CH2 0.000 -0.413 -2.713 0.014
P4L HAH H H 0.000 0.367 -2.310 0.662
P4L HAHA H H 0.000 -0.033 -2.787 -1.008
P4L SAL S S2 0.000 -0.900 -4.359 0.602
P4L CAF C CH2 0.000 -2.447 -4.611 -0.323
P4L HAF H H 0.000 -2.849 -5.607 -0.121
P4L HAFA H H 0.000 -2.268 -4.503 -1.394
P4L CAG C CH2 0.000 -3.445 -3.557 0.135
P4L HAG H H 0.000 -3.711 -3.785 1.170
P4L HAGA H H 0.000 -4.331 -3.648 -0.496
P4L C4 C CR6 0.000 -2.911 -2.158 0.052
P4L N3 N NRD6 0.000 -3.844 -1.195 0.017
P4L C2 C CR6 0.000 -3.532 0.085 -0.018
P4L CAN C CR6 0.000 -4.615 1.098 -0.054
P4L CAE C CR16 0.000 -4.294 2.452 -0.091
P4L HAE H H 0.000 -3.258 2.770 -0.093
P4L CAC C CR16 0.000 -5.315 3.386 -0.125
P4L HAC H H 0.000 -5.096 4.446 -0.153
P4L NAI N NRD6 0.000 -5.882 0.706 -0.052
P4L CAD C CR16 0.000 -6.873 1.572 -0.085
P4L HAD H H 0.000 -7.896 1.214 -0.083
P4L CAB C CR16 0.000 -6.626 2.933 -0.122
P4L HAB H H 0.000 -7.449 3.637 -0.148
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
P4L O6 n/a C6 START
P4L HO6 O6 . .
P4L C6 O6 C5 .
P4L N1 C6 . .
P4L C5 C6 CAH .
P4L CAH C5 SAL .
P4L HAH CAH . .
P4L HAHA CAH . .
P4L SAL CAH CAF .
P4L CAF SAL CAG .
P4L HAF CAF . .
P4L HAFA CAF . .
P4L CAG CAF C4 .
P4L HAG CAG . .
P4L HAGA CAG . .
P4L C4 CAG N3 .
P4L N3 C4 C2 .
P4L C2 N3 CAN .
P4L CAN C2 NAI .
P4L CAE CAN CAC .
P4L HAE CAE . .
P4L CAC CAE HAC .
P4L HAC CAC . .
P4L NAI CAN CAD .
P4L CAD NAI CAB .
P4L HAD CAD . .
P4L CAB CAD HAB .
P4L HAB CAB . END
P4L N1 C2 . ADD
P4L C4 C5 . ADD
P4L CAB CAC . 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
P4L N1 C2 double 1.350 0.020
P4L N1 C6 single 1.350 0.020
P4L C2 N3 single 1.350 0.020
P4L CAN C2 single 1.487 0.020
P4L N3 C4 double 1.350 0.020
P4L C4 C5 single 1.487 0.020
P4L C4 CAG single 1.511 0.020
P4L C5 C6 double 1.487 0.020
P4L CAH C5 single 1.511 0.020
P4L C6 O6 single 1.362 0.020
P4L CAB CAC double 1.390 0.020
P4L CAB CAD single 1.390 0.020
P4L CAC CAE single 1.390 0.020
P4L CAD NAI double 1.337 0.020
P4L CAE CAN double 1.390 0.020
P4L CAG CAF single 1.524 0.020
P4L CAF SAL single 1.762 0.020
P4L SAL CAH single 1.762 0.020
P4L NAI CAN single 1.350 0.020
P4L HO6 O6 single 0.967 0.020
P4L HAB CAB single 1.083 0.020
P4L HAC CAC single 1.083 0.020
P4L HAD CAD single 1.083 0.020
P4L HAE CAE single 1.083 0.020
P4L HAF CAF single 1.092 0.020
P4L HAFA CAF single 1.092 0.020
P4L HAG CAG single 1.092 0.020
P4L HAGA CAG single 1.092 0.020
P4L HAH CAH single 1.092 0.020
P4L HAHA CAH single 1.092 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
P4L HO6 O6 C6 109.470 3.000
P4L O6 C6 N1 120.000 3.000
P4L O6 C6 C5 120.000 3.000
P4L N1 C6 C5 120.000 3.000
P4L C6 N1 C2 120.000 3.000
P4L C6 C5 CAH 120.000 3.000
P4L C6 C5 C4 120.000 3.000
P4L CAH C5 C4 120.000 3.000
P4L C5 CAH HAH 109.470 3.000
P4L C5 CAH HAHA 109.470 3.000
P4L C5 CAH SAL 109.500 3.000
P4L HAH CAH HAHA 107.900 3.000
P4L HAH CAH SAL 109.500 3.000
P4L HAHA CAH SAL 109.500 3.000
P4L CAH SAL CAF 100.934 3.000
P4L SAL CAF HAF 109.500 3.000
P4L SAL CAF HAFA 109.500 3.000
P4L SAL CAF CAG 109.500 3.000
P4L HAF CAF HAFA 107.900 3.000
P4L HAF CAF CAG 109.470 3.000
P4L HAFA CAF CAG 109.470 3.000
P4L CAF CAG HAG 109.470 3.000
P4L CAF CAG HAGA 109.470 3.000
P4L CAF CAG C4 109.470 3.000
P4L HAG CAG HAGA 107.900 3.000
P4L HAG CAG C4 109.470 3.000
P4L HAGA CAG C4 109.470 3.000
P4L CAG C4 N3 120.000 3.000
P4L CAG C4 C5 120.000 3.000
P4L N3 C4 C5 120.000 3.000
P4L C4 N3 C2 120.000 3.000
P4L N3 C2 CAN 120.000 3.000
P4L N3 C2 N1 120.000 3.000
P4L CAN C2 N1 120.000 3.000
P4L C2 CAN CAE 120.000 3.000
P4L C2 CAN NAI 120.000 3.000
P4L CAE CAN NAI 120.000 3.000
P4L CAN CAE HAE 120.000 3.000
P4L CAN CAE CAC 120.000 3.000
P4L HAE CAE CAC 120.000 3.000
P4L CAE CAC HAC 120.000 3.000
P4L CAE CAC CAB 120.000 3.000
P4L HAC CAC CAB 120.000 3.000
P4L CAN NAI CAD 120.000 3.000
P4L NAI CAD HAD 120.000 3.000
P4L NAI CAD CAB 120.000 3.000
P4L HAD CAD CAB 120.000 3.000
P4L CAD CAB HAB 120.000 3.000
P4L CAD CAB CAC 120.000 3.000
P4L HAB CAB CAC 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
P4L var_1 HO6 O6 C6 C5 -90.060 20.000 1
P4L CONST_1 O6 C6 N1 C2 180.000 0.000 0
P4L CONST_2 C6 N1 C2 N3 0.000 0.000 0
P4L CONST_3 O6 C6 C5 CAH 0.000 0.000 0
P4L var_2 C6 C5 CAH SAL 150.000 20.000 2
P4L var_3 C5 CAH SAL CAF 60.000 20.000 1
P4L var_4 CAH SAL CAF CAG -60.000 20.000 1
P4L var_5 SAL CAF CAG C4 60.000 20.000 3
P4L var_6 CAF CAG C4 N3 150.000 20.000 2
P4L CONST_4 CAG C4 C5 C6 180.000 0.000 0
P4L CONST_5 CAG C4 N3 C2 180.000 0.000 0
P4L CONST_6 C4 N3 C2 CAN 180.000 0.000 0
P4L CONST_7 N3 C2 CAN NAI 0.000 0.000 0
P4L CONST_8 C2 CAN CAE CAC 180.000 0.000 0
P4L CONST_9 CAN CAE CAC CAB 0.000 0.000 0
P4L CONST_10 C2 CAN NAI CAD 180.000 0.000 0
P4L CONST_11 CAN NAI CAD CAB 0.000 0.000 0
P4L CONST_12 NAI CAD CAB CAC 0.000 0.000 0
P4L CONST_13 CAD CAB CAC CAE 0.000 0.000 0
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
P4L plan-1 N1 0.020
P4L plan-1 C2 0.020
P4L plan-1 C6 0.020
P4L plan-1 N3 0.020
P4L plan-1 C4 0.020
P4L plan-1 C5 0.020
P4L plan-1 CAN 0.020
P4L plan-1 CAG 0.020
P4L plan-1 CAH 0.020
P4L plan-1 O6 0.020
P4L plan-2 CAB 0.020
P4L plan-2 CAC 0.020
P4L plan-2 CAD 0.020
P4L plan-2 HAB 0.020
P4L plan-2 CAE 0.020
P4L plan-2 NAI 0.020
P4L plan-2 CAN 0.020
P4L plan-2 HAC 0.020
P4L plan-2 HAD 0.020
P4L plan-2 HAE 0.020
P4L plan-2 C2 0.020
# ------------------------------------------------------
|
