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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
N24 N24 '(2S)-2-(3-bromophenyl)-3-(5-chloro-2' non-polymer 32 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_N24
#
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
N24 CL CL CL 0.000 0.000 0.000 0.000
N24 CAM C CR6 0.000 -1.239 -0.400 -1.148
N24 CAG C CR16 0.000 -2.197 -1.346 -0.831
N24 HAG H H 0.000 -2.173 -1.838 0.134
N24 CAO C CR16 0.000 -1.267 0.230 -2.380
N24 HAO H H 0.000 -0.516 0.971 -2.625
N24 CAL C CR16 0.000 -2.253 -0.083 -3.299
N24 HAL H H 0.000 -2.275 0.415 -4.260
N24 CAI C CR6 0.000 -3.211 -1.034 -2.989
N24 OAQ O OH1 0.000 -4.176 -1.348 -3.894
N24 HOAQ H H 0.000 -4.939 -0.767 -3.766
N24 CAC C CR6 0.000 -3.187 -1.665 -1.748
N24 NAA N N 0.000 -4.158 -2.624 -1.427
N24 CAE C C 0.000 -3.915 -3.920 -1.583
N24 OAK O O 0.000 -2.855 -4.327 -2.011
N24 CAH C CH2 0.000 -5.036 -4.865 -1.197
N24 HAHA H H 0.000 -4.693 -5.706 -0.590
N24 HAH H H 0.000 -5.590 -5.243 -2.059
N24 SAD S S2 0.000 -6.128 -3.784 -0.190
N24 CAB C CH1 0.000 -5.475 -2.225 -0.911
N24 HAB H H 0.000 -6.122 -1.873 -1.726
N24 CAF C CR6 0.000 -5.331 -1.166 0.152
N24 CAJ C CR16 0.000 -6.078 -0.005 0.074
N24 HAJ H H 0.000 -6.765 0.144 -0.749
N24 CAS C CR16 0.000 -4.455 -1.355 1.203
N24 HAS H H 0.000 -3.870 -2.265 1.263
N24 CAT C CR16 0.000 -4.323 -0.384 2.178
N24 HAT H H 0.000 -3.637 -0.533 3.002
N24 CAU C CR16 0.000 -5.068 0.777 2.101
N24 HAU H H 0.000 -4.965 1.538 2.865
N24 CAN C CR6 0.000 -5.947 0.968 1.049
N24 BRAR BR BR 0.000 -6.967 2.556 0.944
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
N24 CL n/a CAM START
N24 CAM CL CAO .
N24 CAG CAM HAG .
N24 HAG CAG . .
N24 CAO CAM CAL .
N24 HAO CAO . .
N24 CAL CAO CAI .
N24 HAL CAL . .
N24 CAI CAL CAC .
N24 OAQ CAI HOAQ .
N24 HOAQ OAQ . .
N24 CAC CAI NAA .
N24 NAA CAC CAB .
N24 CAE NAA CAH .
N24 OAK CAE . .
N24 CAH CAE SAD .
N24 HAHA CAH . .
N24 HAH CAH . .
N24 SAD CAH . .
N24 CAB NAA CAF .
N24 HAB CAB . .
N24 CAF CAB CAS .
N24 CAJ CAF HAJ .
N24 HAJ CAJ . .
N24 CAS CAF CAT .
N24 HAS CAS . .
N24 CAT CAS CAU .
N24 HAT CAT . .
N24 CAU CAT CAN .
N24 HAU CAU . .
N24 CAN CAU BRAR .
N24 BRAR CAN . END
N24 CAJ CAN . ADD
N24 CAB SAD . ADD
N24 CAC CAG . 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
N24 CAJ CAN double 1.390 0.020
N24 CAJ CAF single 1.390 0.020
N24 BRAR CAN single 1.890 0.020
N24 CAN CAU single 1.390 0.020
N24 CAU CAT double 1.390 0.020
N24 CAT CAS single 1.390 0.020
N24 CAS CAF double 1.390 0.020
N24 CAF CAB single 1.480 0.020
N24 CAB SAD single 1.765 0.020
N24 CAB NAA single 1.455 0.020
N24 SAD CAH single 1.762 0.020
N24 CAH CAE single 1.510 0.020
N24 OAK CAE double 1.220 0.020
N24 CAE NAA single 1.330 0.020
N24 NAA CAC single 1.400 0.020
N24 CAC CAG double 1.390 0.020
N24 CAC CAI single 1.487 0.020
N24 CAG CAM single 1.390 0.020
N24 CAO CAM double 1.390 0.020
N24 CAM CL single 1.795 0.020
N24 CAL CAO single 1.390 0.020
N24 CAI CAL double 1.390 0.020
N24 OAQ CAI single 1.362 0.020
N24 HAJ CAJ single 1.083 0.020
N24 HAU CAU single 1.083 0.020
N24 HAT CAT single 1.083 0.020
N24 HAS CAS single 1.083 0.020
N24 HAB CAB single 1.099 0.020
N24 HAH CAH single 1.092 0.020
N24 HAHA CAH single 1.092 0.020
N24 HAG CAG single 1.083 0.020
N24 HAO CAO single 1.083 0.020
N24 HAL CAL single 1.083 0.020
N24 HOAQ OAQ 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
N24 CL CAM CAG 120.000 3.000
N24 CL CAM CAO 120.000 3.000
N24 CAG CAM CAO 120.000 3.000
N24 CAM CAG HAG 120.000 3.000
N24 CAM CAG CAC 120.000 3.000
N24 HAG CAG CAC 120.000 3.000
N24 CAM CAO HAO 120.000 3.000
N24 CAM CAO CAL 120.000 3.000
N24 HAO CAO CAL 120.000 3.000
N24 CAO CAL HAL 120.000 3.000
N24 CAO CAL CAI 120.000 3.000
N24 HAL CAL CAI 120.000 3.000
N24 CAL CAI OAQ 120.000 3.000
N24 CAL CAI CAC 120.000 3.000
N24 OAQ CAI CAC 120.000 3.000
N24 CAI OAQ HOAQ 109.470 3.000
N24 CAI CAC NAA 120.000 3.000
N24 CAI CAC CAG 120.000 3.000
N24 NAA CAC CAG 120.000 3.000
N24 CAC NAA CAE 120.000 3.000
N24 CAC NAA CAB 120.000 3.000
N24 CAE NAA CAB 121.000 3.000
N24 NAA CAE OAK 123.000 3.000
N24 NAA CAE CAH 116.500 3.000
N24 OAK CAE CAH 120.500 3.000
N24 CAE CAH HAHA 109.470 3.000
N24 CAE CAH HAH 109.470 3.000
N24 CAE CAH SAD 109.500 3.000
N24 HAHA CAH HAH 107.900 3.000
N24 HAHA CAH SAD 109.500 3.000
N24 HAH CAH SAD 109.500 3.000
N24 CAH SAD CAB 94.182 3.000
N24 NAA CAB HAB 109.470 3.000
N24 NAA CAB CAF 109.500 3.000
N24 NAA CAB SAD 109.500 3.000
N24 HAB CAB CAF 109.470 3.000
N24 HAB CAB SAD 109.500 3.000
N24 CAF CAB SAD 109.500 3.000
N24 CAB CAF CAJ 120.000 3.000
N24 CAB CAF CAS 120.000 3.000
N24 CAJ CAF CAS 120.000 3.000
N24 CAF CAJ HAJ 120.000 3.000
N24 CAF CAJ CAN 120.000 3.000
N24 HAJ CAJ CAN 120.000 3.000
N24 CAF CAS HAS 120.000 3.000
N24 CAF CAS CAT 120.000 3.000
N24 HAS CAS CAT 120.000 3.000
N24 CAS CAT HAT 120.000 3.000
N24 CAS CAT CAU 120.000 3.000
N24 HAT CAT CAU 120.000 3.000
N24 CAT CAU HAU 120.000 3.000
N24 CAT CAU CAN 120.000 3.000
N24 HAU CAU CAN 120.000 3.000
N24 CAU CAN BRAR 120.000 3.000
N24 CAU CAN CAJ 120.000 3.000
N24 BRAR CAN CAJ 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
N24 CONST_1 CL CAM CAG CAC 180.000 0.000 0
N24 CONST_2 CL CAM CAO CAL 180.000 0.000 0
N24 CONST_3 CAM CAO CAL CAI 0.000 0.000 0
N24 CONST_4 CAO CAL CAI CAC 0.000 0.000 0
N24 var_1 CAL CAI OAQ HOAQ -89.743 20.000 1
N24 CONST_5 CAL CAI CAC NAA 180.000 0.000 0
N24 CONST_6 CAI CAC CAG CAM 0.000 0.000 0
N24 var_2 CAI CAC NAA CAB -83.520 20.000 1
N24 CONST_7 CAC NAA CAE CAH 180.000 0.000 0
N24 var_3 NAA CAE CAH SAD -30.000 20.000 3
N24 var_4 CAE CAH SAD CAB 30.000 20.000 1
N24 var_5 CAC NAA CAB CAF -30.000 20.000 3
N24 var_6 NAA CAB SAD CAH -30.000 20.000 1
N24 var_7 NAA CAB CAF CAS -50.528 20.000 1
N24 CONST_8 CAB CAF CAJ CAN 180.000 0.000 0
N24 CONST_9 CAF CAJ CAN CAU 0.000 0.000 0
N24 CONST_10 CAB CAF CAS CAT 180.000 0.000 0
N24 CONST_11 CAF CAS CAT CAU 0.000 0.000 0
N24 CONST_12 CAS CAT CAU CAN 0.000 0.000 0
N24 CONST_13 CAT CAU CAN BRAR 180.000 0.000 0
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
N24 chir_01 CAB CAF SAD NAA positiv
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
N24 plan-1 CAJ 0.020
N24 plan-1 CAN 0.020
N24 plan-1 CAF 0.020
N24 plan-1 HAJ 0.020
N24 plan-1 CAU 0.020
N24 plan-1 CAT 0.020
N24 plan-1 CAS 0.020
N24 plan-1 BRAR 0.020
N24 plan-1 HAU 0.020
N24 plan-1 HAT 0.020
N24 plan-1 HAS 0.020
N24 plan-1 CAB 0.020
N24 plan-2 CAE 0.020
N24 plan-2 CAH 0.020
N24 plan-2 OAK 0.020
N24 plan-2 NAA 0.020
N24 plan-3 NAA 0.020
N24 plan-3 CAB 0.020
N24 plan-3 CAE 0.020
N24 plan-3 CAC 0.020
N24 plan-4 CAC 0.020
N24 plan-4 NAA 0.020
N24 plan-4 CAG 0.020
N24 plan-4 CAI 0.020
N24 plan-4 CAM 0.020
N24 plan-4 CAO 0.020
N24 plan-4 CAL 0.020
N24 plan-4 HAG 0.020
N24 plan-4 CL 0.020
N24 plan-4 HAO 0.020
N24 plan-4 HAL 0.020
N24 plan-4 OAQ 0.020
# ------------------------------------------------------
|
