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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
P34 P34 'N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-D' non-polymer 39 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P34
#
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
P34 OAD O O 0.000 0.000 0.000 0.000
P34 CAQ C CR6 0.000 -1.211 0.102 0.056
P34 CAS C CR66 0.000 -2.041 -1.102 0.203
P34 CAH C CR16 0.000 -1.472 -2.373 0.279
P34 HAH H H 0.000 -0.397 -2.492 0.231
P34 CAE C CR16 0.000 -2.286 -3.478 0.416
P34 HAE H H 0.000 -1.845 -4.465 0.475
P34 CAF C CR16 0.000 -3.664 -3.337 0.477
P34 HAF H H 0.000 -4.289 -4.215 0.585
P34 CAI C CR16 0.000 -4.246 -2.088 0.404
P34 HAI H H 0.000 -5.323 -1.986 0.452
P34 CAT C CR66 0.000 -3.443 -0.961 0.266
P34 NAN N NR16 0.000 -1.783 1.319 -0.015
P34 HAN H H 0.000 -1.174 2.155 -0.118
P34 CAR C CR66 0.000 -3.156 1.494 0.043
P34 CAU C CR66 0.000 -4.017 0.395 0.183
P34 CAK C CR16 0.000 -5.394 0.589 0.246
P34 HAK H H 0.000 -6.058 -0.259 0.364
P34 CAJ C CR16 0.000 -3.695 2.776 -0.037
P34 HAJ H H 0.000 -3.039 3.631 -0.145
P34 CAG C CR16 0.000 -5.059 2.959 0.022
P34 HAG H H 0.000 -5.470 3.960 -0.041
P34 CAP C CR6 0.000 -5.914 1.870 0.160
P34 NAM N NH1 0.000 -7.299 2.069 0.217
P34 HAM H H 0.000 -7.671 2.902 0.649
P34 C C C 0.000 -8.134 1.149 -0.303
P34 O O O 0.000 -7.687 0.198 -0.910
P34 CA C CH2 0.000 -9.623 1.301 -0.133
P34 HA1 H H 0.000 -9.947 2.240 -0.587
P34 HA2 H H 0.000 -9.869 1.309 0.931
P34 N N NT 0.000 -10.309 0.177 -0.787
P34 CAB C CH3 0.000 -10.270 0.442 -2.231
P34 HAB3 H H 0.000 -10.846 -0.287 -2.739
P34 HAB2 H H 0.000 -10.668 1.404 -2.425
P34 HAB1 H H 0.000 -9.268 0.399 -2.571
P34 CAA C CH3 0.000 -11.719 0.251 -0.382
P34 HAA3 H H 0.000 -11.789 0.173 0.672
P34 HAA2 H H 0.000 -12.129 1.175 -0.696
P34 HAA1 H H 0.000 -12.257 -0.544 -0.831
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
P34 OAD n/a CAQ START
P34 CAQ OAD NAN .
P34 CAS CAQ CAT .
P34 CAH CAS CAE .
P34 HAH CAH . .
P34 CAE CAH CAF .
P34 HAE CAE . .
P34 CAF CAE CAI .
P34 HAF CAF . .
P34 CAI CAF HAI .
P34 HAI CAI . .
P34 CAT CAS . .
P34 NAN CAQ CAR .
P34 HAN NAN . .
P34 CAR NAN CAJ .
P34 CAU CAR CAK .
P34 CAK CAU HAK .
P34 HAK CAK . .
P34 CAJ CAR CAG .
P34 HAJ CAJ . .
P34 CAG CAJ CAP .
P34 HAG CAG . .
P34 CAP CAG NAM .
P34 NAM CAP C .
P34 HAM NAM . .
P34 C NAM CA .
P34 O C . .
P34 CA C N .
P34 HA1 CA . .
P34 HA2 CA . .
P34 N CA CAA .
P34 CAB N HAB1 .
P34 HAB3 CAB . .
P34 HAB2 CAB . .
P34 HAB1 CAB . .
P34 CAA N HAA1 .
P34 HAA3 CAA . .
P34 HAA2 CAA . .
P34 HAA1 CAA . END
P34 CAP CAK . ADD
P34 CAU CAT . ADD
P34 CAT CAI . 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
P34 CAA N single 1.469 0.020
P34 HAA1 CAA single 1.059 0.020
P34 HAA2 CAA single 1.059 0.020
P34 HAA3 CAA single 1.059 0.020
P34 CAB N single 1.469 0.020
P34 N CA single 1.469 0.020
P34 HAB1 CAB single 1.059 0.020
P34 HAB2 CAB single 1.059 0.020
P34 HAB3 CAB single 1.059 0.020
P34 CA C single 1.510 0.020
P34 HA1 CA single 1.092 0.020
P34 HA2 CA single 1.092 0.020
P34 O C double 1.220 0.020
P34 C NAM single 1.330 0.020
P34 NAM CAP single 1.350 0.020
P34 HAM NAM single 1.010 0.020
P34 CAP CAK single 1.390 0.020
P34 CAP CAG double 1.390 0.020
P34 CAK CAU double 1.390 0.020
P34 HAK CAK single 1.083 0.020
P34 CAU CAT single 1.490 0.020
P34 CAU CAR single 1.490 0.020
P34 CAT CAI single 1.390 0.020
P34 CAT CAS double 1.490 0.020
P34 CAI CAF double 1.390 0.020
P34 HAI CAI single 1.083 0.020
P34 CAF CAE single 1.390 0.020
P34 HAF CAF single 1.083 0.020
P34 CAE CAH double 1.390 0.020
P34 HAE CAE single 1.083 0.020
P34 CAH CAS single 1.390 0.020
P34 HAH CAH single 1.083 0.020
P34 CAS CAQ single 1.490 0.020
P34 CAQ OAD double 1.250 0.020
P34 NAN CAQ single 1.337 0.020
P34 CAR NAN single 1.337 0.020
P34 HAN NAN single 1.040 0.020
P34 CAJ CAR double 1.390 0.020
P34 CAG CAJ single 1.390 0.020
P34 HAJ CAJ single 1.083 0.020
P34 HAG CAG single 1.083 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
P34 OAD CAQ CAS 120.000 3.000
P34 OAD CAQ NAN 120.000 3.000
P34 CAS CAQ NAN 120.000 3.000
P34 CAQ CAS CAH 120.000 3.000
P34 CAQ CAS CAT 120.000 3.000
P34 CAH CAS CAT 120.000 3.000
P34 CAS CAH HAH 120.000 3.000
P34 CAS CAH CAE 120.000 3.000
P34 HAH CAH CAE 120.000 3.000
P34 CAH CAE HAE 120.000 3.000
P34 CAH CAE CAF 120.000 3.000
P34 HAE CAE CAF 120.000 3.000
P34 CAE CAF HAF 120.000 3.000
P34 CAE CAF CAI 120.000 3.000
P34 HAF CAF CAI 120.000 3.000
P34 CAF CAI HAI 120.000 3.000
P34 CAF CAI CAT 120.000 3.000
P34 HAI CAI CAT 120.000 3.000
P34 CAS CAT CAU 120.000 3.000
P34 CAS CAT CAI 120.000 3.000
P34 CAU CAT CAI 120.000 3.000
P34 CAQ NAN HAN 120.000 3.000
P34 CAQ NAN CAR 120.000 3.000
P34 HAN NAN CAR 120.000 3.000
P34 NAN CAR CAU 120.000 3.000
P34 NAN CAR CAJ 120.000 3.000
P34 CAU CAR CAJ 120.000 3.000
P34 CAR CAU CAK 120.000 3.000
P34 CAR CAU CAT 120.000 3.000
P34 CAK CAU CAT 120.000 3.000
P34 CAU CAK HAK 120.000 3.000
P34 CAU CAK CAP 120.000 3.000
P34 HAK CAK CAP 120.000 3.000
P34 CAR CAJ HAJ 120.000 3.000
P34 CAR CAJ CAG 120.000 3.000
P34 HAJ CAJ CAG 120.000 3.000
P34 CAJ CAG HAG 120.000 3.000
P34 CAJ CAG CAP 120.000 3.000
P34 HAG CAG CAP 120.000 3.000
P34 CAG CAP NAM 120.000 3.000
P34 CAG CAP CAK 120.000 3.000
P34 NAM CAP CAK 120.000 3.000
P34 CAP NAM HAM 120.000 3.000
P34 CAP NAM C 120.000 3.000
P34 HAM NAM C 120.000 3.000
P34 NAM C O 123.000 3.000
P34 NAM C CA 116.500 3.000
P34 O C CA 120.500 3.000
P34 C CA HA1 109.470 3.000
P34 C CA HA2 109.470 3.000
P34 C CA N 109.500 3.000
P34 HA1 CA HA2 107.900 3.000
P34 HA1 CA N 109.470 3.000
P34 HA2 CA N 109.470 3.000
P34 CA N CAB 109.470 3.000
P34 CA N CAA 109.470 3.000
P34 CAB N CAA 109.470 3.000
P34 N CAB HAB3 109.470 3.000
P34 N CAB HAB2 109.470 3.000
P34 N CAB HAB1 109.470 3.000
P34 HAB3 CAB HAB2 109.470 3.000
P34 HAB3 CAB HAB1 109.470 3.000
P34 HAB2 CAB HAB1 109.470 3.000
P34 N CAA HAA3 109.470 3.000
P34 N CAA HAA2 109.470 3.000
P34 N CAA HAA1 109.470 3.000
P34 HAA3 CAA HAA2 109.470 3.000
P34 HAA3 CAA HAA1 109.470 3.000
P34 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
P34 CONST_1 OAD CAQ CAS CAT 180.000 0.000 0
P34 CONST_2 CAQ CAS CAH CAE 180.000 0.000 0
P34 CONST_3 CAS CAH CAE CAF 0.000 0.000 0
P34 CONST_4 CAH CAE CAF CAI 0.000 0.000 0
P34 CONST_5 CAE CAF CAI CAT 0.000 0.000 0
P34 CONST_6 CAQ CAS CAT CAU 0.000 0.000 0
P34 CONST_7 CAS CAT CAI CAF 0.000 0.000 0
P34 CONST_8 OAD CAQ NAN CAR 180.000 0.000 0
P34 CONST_9 CAQ NAN CAR CAJ 180.000 0.000 0
P34 CONST_10 NAN CAR CAU CAK 180.000 0.000 0
P34 CONST_11 CAR CAU CAT CAS 0.000 0.000 0
P34 CONST_12 CAR CAU CAK CAP 0.000 0.000 0
P34 CONST_13 NAN CAR CAJ CAG 180.000 0.000 0
P34 CONST_14 CAR CAJ CAG CAP 0.000 0.000 0
P34 CONST_15 CAJ CAG CAP NAM 180.000 0.000 0
P34 CONST_16 CAG CAP CAK CAU 0.000 0.000 0
P34 var_1 CAG CAP NAM C 146.717 20.000 1
P34 CONST_17 CAP NAM C CA 180.000 0.000 0
P34 var_2 NAM C CA N 179.987 20.000 3
P34 var_3 C CA N CAA 169.993 20.000 1
P34 var_4 CA N CAB HAB1 66.261 20.000 1
P34 var_5 CA N CAA HAA1 -179.983 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
P34 chir_01 N CAA CAB CA 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
P34 plan-1 C 0.020
P34 plan-1 CA 0.020
P34 plan-1 O 0.020
P34 plan-1 NAM 0.020
P34 plan-1 HAM 0.020
P34 plan-2 NAM 0.020
P34 plan-2 C 0.020
P34 plan-2 CAP 0.020
P34 plan-2 HAM 0.020
P34 plan-3 CAP 0.020
P34 plan-3 NAM 0.020
P34 plan-3 CAK 0.020
P34 plan-3 CAG 0.020
P34 plan-3 CAJ 0.020
P34 plan-3 CAU 0.020
P34 plan-3 HAK 0.020
P34 plan-3 CAT 0.020
P34 plan-3 CAR 0.020
P34 plan-3 CAQ 0.020
P34 plan-3 NAN 0.020
P34 plan-3 CAI 0.020
P34 plan-3 CAS 0.020
P34 plan-3 CAF 0.020
P34 plan-3 CAE 0.020
P34 plan-3 CAH 0.020
P34 plan-3 HAI 0.020
P34 plan-3 HAF 0.020
P34 plan-3 HAE 0.020
P34 plan-3 HAH 0.020
P34 plan-3 OAD 0.020
P34 plan-3 HAN 0.020
P34 plan-3 HAJ 0.020
P34 plan-3 HAG 0.020
P34 plan-3 HAM 0.020
# ------------------------------------------------------
|
