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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
DI9 DI9 'DICYCLOPENTYL PHOSPHORAMIDATE ' non-polymer 35 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DI9
#
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
DI9 OAA O O 0.000 0.000 0.000 0.000
DI9 PAE P P 0.000 -1.194 0.523 -0.701
DI9 NAM N NH2 0.000 -1.393 2.152 -0.332
DI9 HAM2 H H 0.000 -0.738 2.595 0.282
DI9 HAM1 H H 0.000 -2.162 2.651 -0.733
DI9 OAD O O2 0.000 -2.496 -0.297 -0.229
DI9 CAC C CH1 0.000 -2.482 -0.306 1.201
DI9 HAC H H 0.000 -1.590 0.217 1.572
DI9 CAL C CH2 0.000 -2.497 -1.759 1.720
DI9 HAL1 H H 0.000 -1.499 -2.107 1.993
DI9 HAL2 H H 0.000 -2.935 -2.449 0.995
DI9 CAK C CH2 0.000 -3.390 -1.701 2.985
DI9 HAK1 H H 0.000 -2.858 -1.320 3.859
DI9 HAK2 H H 0.000 -3.842 -2.665 3.227
DI9 CAJ C CH2 0.000 -4.497 -0.698 2.575
DI9 HAJ2 H H 0.000 -4.963 -0.226 3.442
DI9 HAJ1 H H 0.000 -5.268 -1.168 1.960
DI9 CAB C CH2 0.000 -3.753 0.368 1.744
DI9 HAB2 H H 0.000 -4.393 0.707 0.927
DI9 HAB1 H H 0.000 -3.500 1.217 2.382
DI9 OAF O O2 0.000 -1.001 0.353 -2.291
DI9 CAG C CH1 0.000 0.327 0.786 -2.594
DI9 HAG H H 0.000 0.828 1.132 -1.679
DI9 CAN C CH2 0.000 0.287 1.921 -3.637
DI9 HAN1 H H 0.000 0.379 2.906 -3.174
DI9 HAN2 H H 0.000 -0.621 1.889 -4.243
DI9 CAO C CH2 0.000 1.520 1.654 -4.536
DI9 HAO1 H H 0.000 2.452 2.005 -4.089
DI9 HAO2 H H 0.000 1.413 2.083 -5.535
DI9 CAI C CH2 0.000 1.542 0.109 -4.635
DI9 HAI1 H H 0.000 2.539 -0.271 -4.869
DI9 HAI2 H H 0.000 0.830 -0.264 -5.374
DI9 CAH C CH2 0.000 1.125 -0.366 -3.229
DI9 HAH2 H H 0.000 2.002 -0.584 -2.616
DI9 HAH1 H H 0.000 0.495 -1.256 -3.291
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
DI9 OAA n/a PAE START
DI9 PAE OAA OAF .
DI9 NAM PAE HAM1 .
DI9 HAM2 NAM . .
DI9 HAM1 NAM . .
DI9 OAD PAE CAC .
DI9 CAC OAD CAB .
DI9 HAC CAC . .
DI9 CAL CAC CAK .
DI9 HAL1 CAL . .
DI9 HAL2 CAL . .
DI9 CAK CAL CAJ .
DI9 HAK1 CAK . .
DI9 HAK2 CAK . .
DI9 CAJ CAK HAJ1 .
DI9 HAJ2 CAJ . .
DI9 HAJ1 CAJ . .
DI9 CAB CAC HAB1 .
DI9 HAB2 CAB . .
DI9 HAB1 CAB . .
DI9 OAF PAE CAG .
DI9 CAG OAF CAN .
DI9 HAG CAG . .
DI9 CAN CAG CAO .
DI9 HAN1 CAN . .
DI9 HAN2 CAN . .
DI9 CAO CAN CAI .
DI9 HAO1 CAO . .
DI9 HAO2 CAO . .
DI9 CAI CAO CAH .
DI9 HAI1 CAI . .
DI9 HAI2 CAI . .
DI9 CAH CAI HAH1 .
DI9 HAH2 CAH . .
DI9 HAH1 CAH . END
DI9 CAB CAJ . ADD
DI9 CAG CAH . 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
DI9 CAB CAJ single 1.524 0.020
DI9 CAB CAC single 1.524 0.020
DI9 HAB1 CAB single 1.092 0.020
DI9 HAB2 CAB single 1.092 0.020
DI9 CAJ CAK single 1.524 0.020
DI9 HAJ1 CAJ single 1.092 0.020
DI9 HAJ2 CAJ single 1.092 0.020
DI9 CAK CAL single 1.524 0.020
DI9 HAK1 CAK single 1.092 0.020
DI9 HAK2 CAK single 1.092 0.020
DI9 CAL CAC single 1.524 0.020
DI9 HAL1 CAL single 1.092 0.020
DI9 HAL2 CAL single 1.092 0.020
DI9 CAC OAD single 1.426 0.020
DI9 HAC CAC single 1.099 0.020
DI9 OAD PAE single 1.610 0.020
DI9 NAM PAE single 1.750 0.020
DI9 PAE OAA double 1.480 0.020
DI9 OAF PAE single 1.610 0.020
DI9 HAM1 NAM single 1.010 0.020
DI9 HAM2 NAM single 1.010 0.020
DI9 CAG OAF single 1.426 0.020
DI9 CAG CAH single 1.524 0.020
DI9 CAN CAG single 1.524 0.020
DI9 HAG CAG single 1.099 0.020
DI9 CAH CAI single 1.524 0.020
DI9 HAH1 CAH single 1.092 0.020
DI9 HAH2 CAH single 1.092 0.020
DI9 CAI CAO single 1.524 0.020
DI9 HAI1 CAI single 1.092 0.020
DI9 HAI2 CAI single 1.092 0.020
DI9 CAO CAN single 1.524 0.020
DI9 HAO1 CAO single 1.092 0.020
DI9 HAO2 CAO single 1.092 0.020
DI9 HAN1 CAN single 1.092 0.020
DI9 HAN2 CAN 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
DI9 OAA PAE OAD 109.500 3.000
DI9 OAA PAE NAM 109.500 3.000
DI9 OAA PAE OAF 109.500 3.000
DI9 OAD PAE NAM 109.500 3.000
DI9 OAD PAE OAF 102.600 3.000
DI9 NAM PAE OAF 109.500 3.000
DI9 PAE OAD CAC 120.500 3.000
DI9 OAD CAC HAC 109.470 3.000
DI9 OAD CAC CAL 109.470 3.000
DI9 OAD CAC CAB 109.470 3.000
DI9 HAC CAC CAL 108.340 3.000
DI9 HAC CAC CAB 108.340 3.000
DI9 CAL CAC CAB 109.470 3.000
DI9 CAC CAL HAL1 109.470 3.000
DI9 CAC CAL HAL2 109.470 3.000
DI9 CAC CAL CAK 111.000 3.000
DI9 HAL1 CAL HAL2 107.900 3.000
DI9 HAL1 CAL CAK 109.470 3.000
DI9 HAL2 CAL CAK 109.470 3.000
DI9 CAL CAK HAK1 109.470 3.000
DI9 CAL CAK HAK2 109.470 3.000
DI9 CAL CAK CAJ 111.000 3.000
DI9 HAK1 CAK HAK2 107.900 3.000
DI9 HAK1 CAK CAJ 109.470 3.000
DI9 HAK2 CAK CAJ 109.470 3.000
DI9 CAK CAJ HAJ2 109.470 3.000
DI9 CAK CAJ HAJ1 109.470 3.000
DI9 CAK CAJ CAB 111.000 3.000
DI9 HAJ2 CAJ HAJ1 107.900 3.000
DI9 HAJ2 CAJ CAB 109.470 3.000
DI9 HAJ1 CAJ CAB 109.470 3.000
DI9 CAC CAB HAB2 109.470 3.000
DI9 CAC CAB HAB1 109.470 3.000
DI9 CAC CAB CAJ 111.000 3.000
DI9 HAB2 CAB HAB1 107.900 3.000
DI9 HAB2 CAB CAJ 109.470 3.000
DI9 HAB1 CAB CAJ 109.470 3.000
DI9 PAE NAM HAM2 120.000 3.000
DI9 PAE NAM HAM1 120.000 3.000
DI9 HAM2 NAM HAM1 120.000 3.000
DI9 PAE OAF CAG 120.500 3.000
DI9 OAF CAG HAG 109.470 3.000
DI9 OAF CAG CAN 109.470 3.000
DI9 OAF CAG CAH 109.470 3.000
DI9 HAG CAG CAN 108.340 3.000
DI9 HAG CAG CAH 108.340 3.000
DI9 CAN CAG CAH 109.470 3.000
DI9 CAG CAN HAN1 109.470 3.000
DI9 CAG CAN HAN2 109.470 3.000
DI9 CAG CAN CAO 111.000 3.000
DI9 HAN1 CAN HAN2 107.900 3.000
DI9 HAN1 CAN CAO 109.470 3.000
DI9 HAN2 CAN CAO 109.470 3.000
DI9 CAN CAO HAO1 109.470 3.000
DI9 CAN CAO HAO2 109.470 3.000
DI9 CAN CAO CAI 111.000 3.000
DI9 HAO1 CAO HAO2 107.900 3.000
DI9 HAO1 CAO CAI 109.470 3.000
DI9 HAO2 CAO CAI 109.470 3.000
DI9 CAO CAI HAI1 109.470 3.000
DI9 CAO CAI HAI2 109.470 3.000
DI9 CAO CAI CAH 111.000 3.000
DI9 HAI1 CAI HAI2 107.900 3.000
DI9 HAI1 CAI CAH 109.470 3.000
DI9 HAI2 CAI CAH 109.470 3.000
DI9 CAI CAH HAH2 109.470 3.000
DI9 CAI CAH HAH1 109.470 3.000
DI9 CAI CAH CAG 111.000 3.000
DI9 HAH2 CAH HAH1 107.900 3.000
DI9 HAH2 CAH CAG 109.470 3.000
DI9 HAH1 CAH CAG 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
DI9 var_1 OAA PAE OAD CAC 50.030 20.000 1
DI9 var_2 PAE OAD CAC CAB 119.978 20.000 1
DI9 var_3 OAD CAC CAL CAK -150.000 20.000 3
DI9 var_4 CAC CAL CAK CAJ 30.000 20.000 3
DI9 var_5 CAL CAK CAJ CAB -30.000 20.000 3
DI9 var_6 OAD CAC CAB CAJ 120.000 20.000 3
DI9 var_7 CAC CAB CAJ CAK 30.000 20.000 3
DI9 var_8 OAA PAE NAM HAM1 -179.988 20.000 1
DI9 var_9 OAA PAE OAF CAG -44.990 20.000 1
DI9 var_10 PAE OAF CAG CAN -122.845 20.000 1
DI9 var_11 OAF CAG CAH CAI 120.000 20.000 3
DI9 var_12 OAF CAG CAN CAO -150.000 20.000 3
DI9 var_13 CAG CAN CAO CAI 30.000 20.000 3
DI9 var_14 CAN CAO CAI CAH -30.000 20.000 3
DI9 var_15 CAO CAI CAH CAG 30.000 20.000 3
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
DI9 chir_01 CAC CAB CAL OAD negativ
DI9 chir_02 CAG OAF CAH CAN 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
DI9 plan-1 NAM 0.020
DI9 plan-1 PAE 0.000
DI9 plan-1 HAM1 0.000
DI9 plan-1 HAM2 0.000
# ------------------------------------------------------
|
