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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
D2X D2X '3-[(4-hydroxy-2-methylpyrimidin-5-yl' non-polymer 41 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_D2X
#
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
D2X OAY O OP -0.500 0.000 0.000 0.000
D2X PAU P P 0.000 -0.350 -0.435 -1.374
D2X OAI O OP -0.500 -0.033 -1.876 -1.531
D2X OAV O O2 0.000 0.499 0.421 -2.440
D2X PAW P P 0.000 2.044 0.865 -2.543
D2X OAX O OP -0.666 2.549 1.254 -1.171
D2X OAZ O OP -0.666 2.866 -0.289 -3.075
D2X OAJ O OP -0.666 2.168 2.046 -3.480
D2X OAT O O2 0.000 -1.922 -0.200 -1.627
D2X CAS C CH2 0.000 -2.937 -0.741 -0.778
D2X HAS H H 0.000 -2.803 -0.360 0.236
D2X HASA H H 0.000 -2.860 -1.830 -0.770
D2X CAR C CH2 0.000 -4.314 -0.329 -1.302
D2X HAR H H 0.000 -4.445 -0.710 -2.317
D2X HARA H H 0.000 -4.388 0.760 -1.311
D2X CAQ C CR5 0.000 -5.383 -0.900 -0.407
D2X SAP S S2 0.000 -6.165 -2.467 -0.595
D2X CAO C CR15 0.000 -7.118 -2.169 0.793
D2X HAO H H 0.000 -7.852 -2.852 1.199
D2X NAG N NR5 1.000 -6.834 -1.009 1.286
D2X CAH C CR5 0.000 -5.911 -0.303 0.667
D2X CAB C CH3 0.000 -5.484 1.065 1.130
D2X HABB H H 0.000 -5.596 1.132 2.181
D2X HABA H H 0.000 -4.469 1.225 0.872
D2X HAB H H 0.000 -6.087 1.800 0.663
D2X CAF C CH2 0.000 -7.512 -0.501 2.481
D2X HAF H H 0.000 -6.810 0.089 3.074
D2X HAFA H H 0.000 -7.877 -1.340 3.077
D2X CAE C CR6 0.000 -8.674 0.366 2.067
D2X CAD C CR6 0.000 -9.914 -0.198 1.769
D2X OAA O OH1 0.000 -10.100 -1.537 1.849
D2X H19 H H 0.000 -9.901 -1.940 0.993
D2X NAC N NRD6 0.000 -10.915 0.600 1.413
D2X CAL C CR6 0.000 -10.739 1.904 1.333
D2X CAK C CH3 0.000 -11.898 2.776 0.921
D2X HAKB H H 0.000 -12.805 2.326 1.231
D2X HAKA H H 0.000 -11.802 3.728 1.375
D2X HAK H H 0.000 -11.900 2.885 -0.132
D2X NAM N NRD6 0.000 -9.579 2.467 1.605
D2X CAN C CR16 0.000 -8.536 1.737 1.972
D2X HAN H H 0.000 -7.587 2.209 2.194
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
D2X OAY n/a PAU START
D2X PAU OAY OAT .
D2X OAI PAU . .
D2X OAV PAU PAW .
D2X PAW OAV OAJ .
D2X OAX PAW . .
D2X OAZ PAW . .
D2X OAJ PAW . .
D2X OAT PAU CAS .
D2X CAS OAT CAR .
D2X HAS CAS . .
D2X HASA CAS . .
D2X CAR CAS CAQ .
D2X HAR CAR . .
D2X HARA CAR . .
D2X CAQ CAR SAP .
D2X SAP CAQ CAO .
D2X CAO SAP NAG .
D2X HAO CAO . .
D2X NAG CAO CAF .
D2X CAH NAG CAB .
D2X CAB CAH HAB .
D2X HABB CAB . .
D2X HABA CAB . .
D2X HAB CAB . .
D2X CAF NAG CAE .
D2X HAF CAF . .
D2X HAFA CAF . .
D2X CAE CAF CAD .
D2X CAD CAE NAC .
D2X OAA CAD H19 .
D2X H19 OAA . .
D2X NAC CAD CAL .
D2X CAL NAC NAM .
D2X CAK CAL HAK .
D2X HAKB CAK . .
D2X HAKA CAK . .
D2X HAK CAK . .
D2X NAM CAL CAN .
D2X CAN NAM HAN .
D2X HAN CAN . END
D2X CAQ CAH . ADD
D2X CAE CAN . 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
D2X OAJ PAW deloc 1.510 0.020
D2X OAZ PAW deloc 1.510 0.020
D2X OAX PAW deloc 1.510 0.020
D2X PAW OAV single 1.610 0.020
D2X OAV PAU single 1.610 0.020
D2X OAI PAU deloc 1.510 0.020
D2X PAU OAY deloc 1.510 0.020
D2X OAT PAU single 1.610 0.020
D2X CAS OAT single 1.426 0.020
D2X CAR CAS single 1.524 0.020
D2X HAS CAS single 1.092 0.020
D2X HASA CAS single 1.092 0.020
D2X HAR CAR single 1.092 0.020
D2X HARA CAR single 1.092 0.020
D2X CAQ CAR single 1.510 0.020
D2X SAP CAQ single 1.745 0.020
D2X CAQ CAH double 1.490 0.020
D2X CAB CAH single 1.506 0.020
D2X HAB CAB single 1.059 0.020
D2X HABA CAB single 1.059 0.020
D2X HABB CAB single 1.059 0.020
D2X CAO SAP single 1.745 0.020
D2X HAO CAO single 1.083 0.020
D2X CAH NAG single 1.337 0.020
D2X NAG CAO double 1.337 0.020
D2X CAF NAG single 1.462 0.020
D2X HAF CAF single 1.092 0.020
D2X HAFA CAF single 1.092 0.020
D2X CAE CAF single 1.511 0.020
D2X CAE CAN double 1.390 0.020
D2X HAN CAN single 1.083 0.020
D2X CAN NAM single 1.337 0.020
D2X NAM CAL double 1.350 0.020
D2X CAK CAL single 1.506 0.020
D2X HAK CAK single 1.059 0.020
D2X HAKA CAK single 1.059 0.020
D2X HAKB CAK single 1.059 0.020
D2X CAL NAC single 1.350 0.020
D2X NAC CAD double 1.350 0.020
D2X CAD CAE single 1.487 0.020
D2X OAA CAD single 1.362 0.020
D2X H19 OAA single 0.967 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
D2X OAY PAU OAI 119.900 3.000
D2X OAY PAU OAV 108.200 3.000
D2X OAY PAU OAT 108.200 3.000
D2X OAI PAU OAV 108.200 3.000
D2X OAI PAU OAT 108.200 3.000
D2X OAV PAU OAT 102.600 3.000
D2X PAU OAV PAW 120.500 3.000
D2X OAV PAW OAX 108.200 3.000
D2X OAV PAW OAZ 108.200 3.000
D2X OAV PAW OAJ 108.200 3.000
D2X OAX PAW OAZ 119.900 3.000
D2X OAX PAW OAJ 119.900 3.000
D2X OAZ PAW OAJ 119.900 3.000
D2X PAU OAT CAS 120.500 3.000
D2X OAT CAS HAS 109.470 3.000
D2X OAT CAS HASA 109.470 3.000
D2X OAT CAS CAR 109.470 3.000
D2X HAS CAS HASA 107.900 3.000
D2X HAS CAS CAR 109.470 3.000
D2X HASA CAS CAR 109.470 3.000
D2X CAS CAR HAR 109.470 3.000
D2X CAS CAR HARA 109.470 3.000
D2X CAS CAR CAQ 109.470 3.000
D2X HAR CAR HARA 107.900 3.000
D2X HAR CAR CAQ 109.470 3.000
D2X HARA CAR CAQ 109.470 3.000
D2X CAR CAQ SAP 108.000 3.000
D2X CAR CAQ CAH 126.000 3.000
D2X SAP CAQ CAH 108.000 3.000
D2X CAQ SAP CAO 90.300 3.000
D2X SAP CAO HAO 108.000 3.000
D2X SAP CAO NAG 108.000 3.000
D2X HAO CAO NAG 126.000 3.000
D2X CAO NAG CAH 108.000 3.000
D2X CAO NAG CAF 126.000 3.000
D2X CAH NAG CAF 126.000 3.000
D2X NAG CAH CAB 126.000 3.000
D2X NAG CAH CAQ 108.000 3.000
D2X CAB CAH CAQ 126.000 3.000
D2X CAH CAB HABB 109.470 3.000
D2X CAH CAB HABA 109.470 3.000
D2X CAH CAB HAB 109.470 3.000
D2X HABB CAB HABA 109.470 3.000
D2X HABB CAB HAB 109.470 3.000
D2X HABA CAB HAB 109.470 3.000
D2X NAG CAF HAF 109.500 3.000
D2X NAG CAF HAFA 109.500 3.000
D2X NAG CAF CAE 109.500 3.000
D2X HAF CAF HAFA 107.900 3.000
D2X HAF CAF CAE 109.470 3.000
D2X HAFA CAF CAE 109.470 3.000
D2X CAF CAE CAD 120.000 3.000
D2X CAF CAE CAN 120.000 3.000
D2X CAD CAE CAN 120.000 3.000
D2X CAE CAD OAA 120.000 3.000
D2X CAE CAD NAC 120.000 3.000
D2X OAA CAD NAC 120.000 3.000
D2X CAD OAA H19 109.470 3.000
D2X CAD NAC CAL 120.000 3.000
D2X NAC CAL CAK 120.000 3.000
D2X NAC CAL NAM 120.000 3.000
D2X CAK CAL NAM 120.000 3.000
D2X CAL CAK HAKB 109.470 3.000
D2X CAL CAK HAKA 109.470 3.000
D2X CAL CAK HAK 109.470 3.000
D2X HAKB CAK HAKA 109.470 3.000
D2X HAKB CAK HAK 109.470 3.000
D2X HAKA CAK HAK 109.470 3.000
D2X CAL NAM CAN 120.000 3.000
D2X NAM CAN HAN 120.000 3.000
D2X NAM CAN CAE 120.000 3.000
D2X HAN CAN CAE 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
D2X var_1 OAY PAU OAV PAW 45.008 20.000 1
D2X var_2 PAU OAV PAW OAJ -160.010 20.000 1
D2X var_3 OAY PAU OAT CAS -55.050 20.000 1
D2X var_4 PAU OAT CAS CAR -179.966 20.000 1
D2X var_5 OAT CAS CAR CAQ -179.989 20.000 3
D2X var_6 CAS CAR CAQ SAP -89.999 20.000 2
D2X CONST_1 CAR CAQ CAH NAG 180.000 0.000 0
D2X CONST_2 CAR CAQ SAP CAO 180.000 0.000 0
D2X CONST_3 CAQ SAP CAO NAG 0.000 0.000 0
D2X CONST_4 SAP CAO NAG CAF 180.000 0.000 0
D2X CONST_5 CAO NAG CAH CAB 180.000 0.000 0
D2X var_7 NAG CAH CAB HAB -89.995 20.000 1
D2X var_8 CAO NAG CAF CAE -94.882 20.000 1
D2X var_9 NAG CAF CAE CAD 84.771 20.000 2
D2X CONST_6 CAF CAE CAN NAM 180.000 0.000 0
D2X CONST_7 CAF CAE CAD NAC 180.000 0.000 0
D2X var_10 CAE CAD OAA H19 -90.461 20.000 1
D2X CONST_8 CAE CAD NAC CAL 0.000 0.000 0
D2X CONST_9 CAD NAC CAL NAM 0.000 0.000 0
D2X var_11 NAC CAL CAK HAK -90.019 20.000 1
D2X CONST_10 NAC CAL NAM CAN 0.000 0.000 0
D2X CONST_11 CAL NAM CAN 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
D2X plan-1 CAQ 0.020
D2X plan-1 CAR 0.020
D2X plan-1 CAH 0.020
D2X plan-1 SAP 0.020
D2X plan-1 CAO 0.020
D2X plan-1 NAG 0.020
D2X plan-1 CAB 0.020
D2X plan-1 HAO 0.020
D2X plan-1 CAF 0.020
D2X plan-2 CAE 0.020
D2X plan-2 CAF 0.020
D2X plan-2 CAN 0.020
D2X plan-2 CAD 0.020
D2X plan-2 NAM 0.020
D2X plan-2 CAL 0.020
D2X plan-2 NAC 0.020
D2X plan-2 HAN 0.020
D2X plan-2 CAK 0.020
D2X plan-2 OAA 0.020
# ------------------------------------------------------
|
