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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
AD8 AD8 '1-(adamantan-1-yl)-2-(1H-imidazol-1-' non-polymer 38 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AD8
#
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
AD8 O O O 0.000 0.000 0.000 0.000
AD8 C C C 0.000 -1.013 -0.558 -0.349
AD8 CA C CH2 0.000 -0.933 -1.834 -1.147
AD8 HA H H 0.000 -1.428 -1.693 -2.110
AD8 HAA H H 0.000 -1.429 -2.637 -0.598
AD8 N N NR5 0.000 0.473 -2.186 -1.366
AD8 CAN C CR15 0.000 1.251 -1.802 -2.424
AD8 HAN H H 0.000 0.945 -1.184 -3.259
AD8 CAO C CR15 0.000 2.470 -2.342 -2.228
AD8 HAO H H 0.000 3.328 -2.229 -2.879
AD8 NAP N NRD5 0.000 2.433 -3.044 -1.086
AD8 CAQ C CR15 0.000 1.240 -2.956 -0.564
AD8 HAQ H H 0.000 0.919 -3.422 0.359
AD8 CAE C CT 0.000 -2.355 0.021 0.012
AD8 CAD C CH2 0.000 -3.138 -0.988 0.853
AD8 HAD H H 0.000 -2.579 -1.212 1.765
AD8 HADA H H 0.000 -3.279 -1.907 0.280
AD8 CAC C CH1 0.000 -4.501 -0.400 1.220
AD8 HAC H H 0.000 -5.063 -1.126 1.824
AD8 CAH C CH2 0.000 -4.302 0.887 2.024
AD8 HAH H H 0.000 -3.746 0.663 2.937
AD8 HAHA H H 0.000 -5.275 1.306 2.286
AD8 CAJ C CH1 0.000 -3.519 1.897 1.183
AD8 HAJ H H 0.000 -3.375 2.822 1.760
AD8 CAI C CH2 0.000 -2.156 1.309 0.816
AD8 HAIA H H 0.000 -1.598 1.087 1.729
AD8 HAI H H 0.000 -1.597 2.031 0.217
AD8 CAG C CH2 0.000 -4.300 2.210 -0.095
AD8 HAG H H 0.000 -3.742 2.932 -0.694
AD8 HAGA H H 0.000 -5.272 2.631 0.168
AD8 CAA C CH1 0.000 -4.500 0.924 -0.898
AD8 HAAA H H 0.000 -5.060 1.149 -1.816
AD8 CAB C CH2 0.000 -5.282 -0.087 -0.058
AD8 HABA H H 0.000 -5.425 -1.005 -0.632
AD8 HAB H H 0.000 -6.256 0.333 0.203
AD8 CAF C CH2 0.000 -3.136 0.335 -1.265
AD8 HAFA H H 0.000 -2.578 1.056 -1.866
AD8 HAF H H 0.000 -3.279 -0.582 -1.840
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
AD8 O n/a C START
AD8 C O CAE .
AD8 CA C N .
AD8 HA CA . .
AD8 HAA CA . .
AD8 N CA CAN .
AD8 CAN N CAO .
AD8 HAN CAN . .
AD8 CAO CAN NAP .
AD8 HAO CAO . .
AD8 NAP CAO CAQ .
AD8 CAQ NAP HAQ .
AD8 HAQ CAQ . .
AD8 CAE C CAD .
AD8 CAD CAE CAC .
AD8 HAD CAD . .
AD8 HADA CAD . .
AD8 CAC CAD CAH .
AD8 HAC CAC . .
AD8 CAH CAC CAJ .
AD8 HAH CAH . .
AD8 HAHA CAH . .
AD8 CAJ CAH CAG .
AD8 HAJ CAJ . .
AD8 CAI CAJ HAI .
AD8 HAIA CAI . .
AD8 HAI CAI . .
AD8 CAG CAJ CAA .
AD8 HAG CAG . .
AD8 HAGA CAG . .
AD8 CAA CAG CAF .
AD8 HAAA CAA . .
AD8 CAB CAA HAB .
AD8 HABA CAB . .
AD8 HAB CAB . .
AD8 CAF CAA HAF .
AD8 HAFA CAF . .
AD8 HAF CAF . END
AD8 N CAQ . ADD
AD8 CAE CAF . ADD
AD8 CAE CAI . ADD
AD8 CAC CAB . 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
AD8 N CAQ single 1.337 0.020
AD8 CAN N single 1.337 0.020
AD8 N CA single 1.462 0.020
AD8 CAQ NAP double 1.350 0.020
AD8 HAQ CAQ single 1.083 0.020
AD8 NAP CAO single 1.350 0.020
AD8 CAO CAN double 1.380 0.020
AD8 HAO CAO single 1.083 0.020
AD8 HAN CAN single 1.083 0.020
AD8 CA C single 1.510 0.020
AD8 HA CA single 1.092 0.020
AD8 HAA CA single 1.092 0.020
AD8 C O double 1.220 0.020
AD8 CAE C single 1.507 0.020
AD8 CAE CAF single 1.524 0.020
AD8 CAE CAI single 1.524 0.020
AD8 CAD CAE single 1.524 0.020
AD8 CAF CAA single 1.524 0.020
AD8 HAF CAF single 1.092 0.020
AD8 HAFA CAF single 1.092 0.020
AD8 CAI CAJ single 1.524 0.020
AD8 HAI CAI single 1.092 0.020
AD8 HAIA CAI single 1.092 0.020
AD8 CAC CAD single 1.524 0.020
AD8 HAD CAD single 1.092 0.020
AD8 HADA CAD single 1.092 0.020
AD8 CAC CAB single 1.524 0.020
AD8 CAH CAC single 1.524 0.020
AD8 HAC CAC single 1.099 0.020
AD8 CAB CAA single 1.524 0.020
AD8 HAB CAB single 1.092 0.020
AD8 HABA CAB single 1.092 0.020
AD8 CAJ CAH single 1.524 0.020
AD8 HAH CAH single 1.092 0.020
AD8 HAHA CAH single 1.092 0.020
AD8 CAG CAJ single 1.524 0.020
AD8 HAJ CAJ single 1.099 0.020
AD8 CAA CAG single 1.524 0.020
AD8 HAG CAG single 1.092 0.020
AD8 HAGA CAG single 1.092 0.020
AD8 HAAA CAA single 1.099 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
AD8 O C CA 120.500 3.000
AD8 O C CAE 120.500 3.000
AD8 CA C CAE 120.000 3.000
AD8 C CA HA 109.470 3.000
AD8 C CA HAA 109.470 3.000
AD8 C CA N 109.500 3.000
AD8 HA CA HAA 107.900 3.000
AD8 HA CA N 109.500 3.000
AD8 HAA CA N 109.500 3.000
AD8 CA N CAN 126.000 3.000
AD8 CA N CAQ 126.000 3.000
AD8 CAN N CAQ 108.000 3.000
AD8 N CAN HAN 126.000 3.000
AD8 N CAN CAO 108.000 3.000
AD8 HAN CAN CAO 126.000 3.000
AD8 CAN CAO HAO 126.000 3.000
AD8 CAN CAO NAP 108.000 3.000
AD8 HAO CAO NAP 126.000 3.000
AD8 CAO NAP CAQ 108.000 3.000
AD8 NAP CAQ HAQ 126.000 3.000
AD8 NAP CAQ N 108.000 3.000
AD8 HAQ CAQ N 126.000 3.000
AD8 C CAE CAD 109.470 3.000
AD8 C CAE CAF 109.470 3.000
AD8 C CAE CAI 109.470 3.000
AD8 CAF CAE CAI 111.000 3.000
AD8 CAD CAE CAF 111.000 3.000
AD8 CAD CAE CAI 111.000 3.000
AD8 CAE CAD HAD 109.470 3.000
AD8 CAE CAD HADA 109.470 3.000
AD8 CAE CAD CAC 111.000 3.000
AD8 HAD CAD HADA 107.900 3.000
AD8 HAD CAD CAC 109.470 3.000
AD8 HADA CAD CAC 109.470 3.000
AD8 CAD CAC HAC 108.340 3.000
AD8 CAD CAC CAH 109.470 3.000
AD8 CAD CAC CAB 109.470 3.000
AD8 HAC CAC CAH 108.340 3.000
AD8 HAC CAC CAB 108.340 3.000
AD8 CAH CAC CAB 109.470 3.000
AD8 CAC CAH HAH 109.470 3.000
AD8 CAC CAH HAHA 109.470 3.000
AD8 CAC CAH CAJ 111.000 3.000
AD8 HAH CAH HAHA 107.900 3.000
AD8 HAH CAH CAJ 109.470 3.000
AD8 HAHA CAH CAJ 109.470 3.000
AD8 CAH CAJ HAJ 108.340 3.000
AD8 CAH CAJ CAI 109.470 3.000
AD8 CAH CAJ CAG 109.470 3.000
AD8 HAJ CAJ CAI 108.340 3.000
AD8 HAJ CAJ CAG 108.340 3.000
AD8 CAI CAJ CAG 109.470 3.000
AD8 CAJ CAI HAIA 109.470 3.000
AD8 CAJ CAI HAI 109.470 3.000
AD8 CAJ CAI CAE 111.000 3.000
AD8 HAIA CAI HAI 107.900 3.000
AD8 HAIA CAI CAE 109.470 3.000
AD8 HAI CAI CAE 109.470 3.000
AD8 CAJ CAG HAG 109.470 3.000
AD8 CAJ CAG HAGA 109.470 3.000
AD8 CAJ CAG CAA 111.000 3.000
AD8 HAG CAG HAGA 107.900 3.000
AD8 HAG CAG CAA 109.470 3.000
AD8 HAGA CAG CAA 109.470 3.000
AD8 CAG CAA HAAA 108.340 3.000
AD8 CAG CAA CAB 109.470 3.000
AD8 CAG CAA CAF 109.470 3.000
AD8 HAAA CAA CAB 108.340 3.000
AD8 HAAA CAA CAF 108.340 3.000
AD8 CAB CAA CAF 109.470 3.000
AD8 CAA CAB HABA 109.470 3.000
AD8 CAA CAB HAB 109.470 3.000
AD8 CAA CAB CAC 111.000 3.000
AD8 HABA CAB HAB 107.900 3.000
AD8 HABA CAB CAC 109.470 3.000
AD8 HAB CAB CAC 109.470 3.000
AD8 CAA CAF HAFA 109.470 3.000
AD8 CAA CAF HAF 109.470 3.000
AD8 CAA CAF CAE 111.000 3.000
AD8 HAFA CAF HAF 107.900 3.000
AD8 HAFA CAF CAE 109.470 3.000
AD8 HAF CAF CAE 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
AD8 var_1 O C CA N -0.005 20.000 3
AD8 var_2 C CA N CAN -90.294 20.000 1
AD8 CONST_1 CA N CAQ NAP 180.000 0.000 0
AD8 CONST_2 CA N CAN CAO 180.000 0.000 0
AD8 CONST_3 N CAN CAO NAP 0.000 0.000 0
AD8 CONST_4 CAN CAO NAP CAQ 0.000 0.000 0
AD8 CONST_5 CAO NAP CAQ N 0.000 0.000 0
AD8 var_3 O C CAE CAD -119.972 20.000 1
AD8 var_4 C CAE CAF CAA 180.000 20.000 1
AD8 var_5 C CAE CAI CAJ 179.966 20.000 1
AD8 var_6 C CAE CAD CAC 180.000 20.000 1
AD8 var_7 CAE CAD CAC CAH -60.000 20.000 3
AD8 var_8 CAD CAC CAB CAA -60.000 20.000 3
AD8 var_9 CAD CAC CAH CAJ 59.972 20.000 3
AD8 var_10 CAC CAH CAJ CAG 60.034 20.000 3
AD8 var_11 CAH CAJ CAI CAE 59.978 20.000 3
AD8 var_12 CAH CAJ CAG CAA -60.015 20.000 3
AD8 var_13 CAJ CAG CAA CAF -59.980 20.000 3
AD8 var_14 CAG CAA CAB CAC -60.000 20.000 3
AD8 var_15 CAG CAA CAF CAE 60.000 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
AD8 chir_01 CAE C CAF CAI positiv
AD8 chir_02 CAC CAD CAB CAH positiv
AD8 chir_03 CAJ CAI CAH CAG positiv
AD8 chir_04 CAA CAF 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
AD8 plan-1 N 0.020
AD8 plan-1 CAQ 0.020
AD8 plan-1 CAN 0.020
AD8 plan-1 CA 0.020
AD8 plan-1 NAP 0.020
AD8 plan-1 CAO 0.020
AD8 plan-1 HAQ 0.020
AD8 plan-1 HAO 0.020
AD8 plan-1 HAN 0.020
AD8 plan-2 C 0.020
AD8 plan-2 CA 0.020
AD8 plan-2 O 0.020
AD8 plan-2 CAE 0.020
# ------------------------------------------------------
|
