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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
247 247 '(3R)-3-amino-2,2-difluoro-3-(4-hydro' non-polymer 23 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_247
#
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
247 F2 F F 0.000 0.000 0.000 0.000
247 CAH C CT 0.000 -1.300 -0.515 -0.013
247 F1 F F 0.000 -1.667 -0.822 -1.328
247 CAI C C 0.000 -1.354 -1.763 0.828
247 OAL O OC -0.500 -0.373 -2.539 0.863
247 OAM O OC -0.500 -2.381 -2.025 1.493
247 CAG C CH1 0.000 -2.266 0.526 0.556
247 HAG H H 0.000 -1.978 0.767 1.589
247 NAJ N NH2 0.000 -3.633 -0.015 0.543
247 HAJ2 H H 0.000 -3.820 -0.924 0.137
247 HAJ1 H H 0.000 -4.398 0.518 0.940
247 CAA C CR6 0.000 -2.212 1.775 -0.286
247 CAB C CR16 0.000 -2.897 1.830 -1.485
247 HAB H H 0.000 -3.472 0.975 -1.818
247 CAC C CR16 0.000 -1.468 2.860 0.138
247 HAC H H 0.000 -0.925 2.812 1.073
247 CAF C CR16 0.000 -1.417 4.007 -0.632
247 HAF H H 0.000 -0.837 4.858 -0.298
247 CAE C CR6 0.000 -2.109 4.066 -1.833
247 OAK O OH1 0.000 -2.060 5.192 -2.591
247 HOAK H H 0.000 -2.779 5.785 -2.334
247 CAD C CR16 0.000 -2.850 2.973 -2.258
247 HAD H H 0.000 -3.391 3.016 -3.195
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
247 F2 n/a CAH START
247 CAH F2 CAG .
247 F1 CAH . .
247 CAI CAH OAM .
247 OAL CAI . .
247 OAM CAI . .
247 CAG CAH CAA .
247 HAG CAG . .
247 NAJ CAG HAJ1 .
247 HAJ2 NAJ . .
247 HAJ1 NAJ . .
247 CAA CAG CAC .
247 CAB CAA HAB .
247 HAB CAB . .
247 CAC CAA CAF .
247 HAC CAC . .
247 CAF CAC CAE .
247 HAF CAF . .
247 CAE CAF CAD .
247 OAK CAE HOAK .
247 HOAK OAK . .
247 CAD CAE HAD .
247 HAD CAD . END
247 CAB CAD . 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
247 CAF CAC double 1.390 0.020
247 CAE CAF single 1.390 0.020
247 CAC CAA single 1.390 0.020
247 OAK CAE single 1.362 0.020
247 CAD CAE double 1.390 0.020
247 CAA CAG single 1.480 0.020
247 CAB CAA double 1.390 0.020
247 NAJ CAG single 1.450 0.020
247 CAG CAH single 1.524 0.020
247 CAB CAD single 1.390 0.020
247 OAM CAI deloc 1.250 0.020
247 F1 CAH single 1.320 0.020
247 CAI CAH single 1.507 0.020
247 CAH F2 single 1.320 0.020
247 OAL CAI deloc 1.250 0.020
247 HAB CAB single 1.083 0.020
247 HAD CAD single 1.083 0.020
247 HOAK OAK single 0.967 0.020
247 HAF CAF single 1.083 0.020
247 HAC CAC single 1.083 0.020
247 HAG CAG single 1.099 0.020
247 HAJ1 NAJ single 1.010 0.020
247 HAJ2 NAJ single 1.010 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
247 F2 CAH F1 109.470 3.000
247 F2 CAH CAI 109.470 3.000
247 F2 CAH CAG 109.470 3.000
247 F1 CAH CAI 109.470 3.000
247 F1 CAH CAG 109.470 3.000
247 CAI CAH CAG 109.470 3.000
247 CAH CAI OAL 118.500 3.000
247 CAH CAI OAM 118.500 3.000
247 OAL CAI OAM 123.000 3.000
247 CAH CAG HAG 108.340 3.000
247 CAH CAG NAJ 109.500 3.000
247 CAH CAG CAA 109.470 3.000
247 HAG CAG NAJ 109.470 3.000
247 HAG CAG CAA 109.470 3.000
247 NAJ CAG CAA 109.470 3.000
247 CAG NAJ HAJ2 120.000 3.000
247 CAG NAJ HAJ1 120.000 3.000
247 HAJ2 NAJ HAJ1 120.000 3.000
247 CAG CAA CAB 120.000 3.000
247 CAG CAA CAC 120.000 3.000
247 CAB CAA CAC 120.000 3.000
247 CAA CAB HAB 120.000 3.000
247 CAA CAB CAD 120.000 3.000
247 HAB CAB CAD 120.000 3.000
247 CAA CAC HAC 120.000 3.000
247 CAA CAC CAF 120.000 3.000
247 HAC CAC CAF 120.000 3.000
247 CAC CAF HAF 120.000 3.000
247 CAC CAF CAE 120.000 3.000
247 HAF CAF CAE 120.000 3.000
247 CAF CAE OAK 120.000 3.000
247 CAF CAE CAD 120.000 3.000
247 OAK CAE CAD 120.000 3.000
247 CAE OAK HOAK 109.470 3.000
247 CAE CAD HAD 120.000 3.000
247 CAE CAD CAB 120.000 3.000
247 HAD CAD CAB 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
247 var_1 F2 CAH CAI OAM 144.987 20.000 1
247 var_2 F2 CAH CAG CAA 60.032 20.000 1
247 var_3 CAH CAG NAJ HAJ1 176.096 20.000 1
247 var_4 CAH CAG CAA CAC -99.997 20.000 1
247 CONST_1 CAG CAA CAB CAD 180.000 0.000 0
247 CONST_2 CAA CAB CAD CAE 0.000 0.000 0
247 CONST_3 CAG CAA CAC CAF 180.000 0.000 0
247 CONST_4 CAA CAC CAF CAE 0.000 0.000 0
247 CONST_5 CAC CAF CAE CAD 0.000 0.000 0
247 var_5 CAF CAE OAK HOAK -90.009 20.000 1
247 CONST_6 CAF CAE CAD CAB 0.000 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
247 chir_01 CAG CAA NAJ CAH negativ
247 chir_02 CAH CAG CAI F1 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
247 plan-1 CAB 0.020
247 plan-1 CAD 0.020
247 plan-1 CAA 0.020
247 plan-1 HAB 0.020
247 plan-1 CAE 0.020
247 plan-1 CAF 0.020
247 plan-1 CAC 0.020
247 plan-1 HAD 0.020
247 plan-1 OAK 0.020
247 plan-1 HAF 0.020
247 plan-1 HAC 0.020
247 plan-1 CAG 0.020
247 plan-2 NAJ 0.020
247 plan-2 CAG 0.020
247 plan-2 HAJ1 0.020
247 plan-2 HAJ2 0.020
247 plan-3 CAI 0.020
247 plan-3 CAH 0.020
247 plan-3 OAM 0.020
247 plan-3 OAL 0.020
# ------------------------------------------------------
|
