[phenixbb] roche.cif
Yuri
yuri.pompeu at ufl.edu
Tue Jul 26 07:01:58 PDT 2011
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
DRG DRG 'DRG ' non-polymer 16 8 .
#
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#
data_comp_DRG
#
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
DRG CAB C CH3 0.094
DRG HAC H HCH3 0.014
DRG HAD H HCH3 0.013
DRG HAE H HCH3 0.013
DRG OAF O O2 -0.092
DRG CAH C C 0.233
DRG OAC O O -0.406
DRG CAG C C 0.004
DRG CAA C C2 0.033
DRG HAB H HC2 0.013
DRG HAA H HC2 0.013
DRG CAE C CH2 0.096
DRG HAF H HCH2 0.013
DRG HAG H HCH2 0.013
DRG OAD O OH1 -0.098
DRG HAH H HOH1 0.044
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
DRG CAB n/a OAF START
DRG HAC CAB . .
DRG HAD CAB . .
DRG HAE CAB . .
DRG OAF CAB CAH .
DRG CAH OAF CAG .
DRG OAC CAH . .
DRG CAG CAH CAE .
DRG CAA CAG HAA .
DRG HAB CAA . .
DRG HAA CAA . .
DRG CAE CAG OAD .
DRG HAF CAE . .
DRG HAG CAE . .
DRG OAD CAE HAH .
DRG HAH OAD . END
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
DRG CAB HAC single 1.090 0.029
DRG CAB HAD single 1.090 0.029
DRG CAB HAE single 1.090 0.029
DRG OAF CAB single 1.430 0.025
DRG CAH OAF single 1.360 0.022
DRG CAH OAC double 1.230 0.017
DRG CAH CAG single 1.530 0.025
DRG CAG CAA double 1.530 0.025
DRG CAG CAE single 1.530 0.025
DRG CAA HAB single 1.090 0.029
DRG CAA HAA single 1.090 0.029
DRG CAE HAF single 1.090 0.029
DRG CAE HAG single 1.090 0.029
DRG CAE OAD single 1.430 0.025
DRG OAD HAH single 1.000 0.027
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
DRG HAC CAB HAD 109.500 3.333
DRG HAC CAB HAE 109.500 3.333
DRG HAC CAB OAF 109.500 3.333
DRG HAD CAB HAE 109.500 3.333
DRG HAD CAB OAF 109.500 3.333
DRG HAE CAB OAF 109.500 3.333
DRG CAB OAF CAH 109.500 3.717
DRG OAF CAH OAC 124.000 2.502
DRG OAF CAH CAG 115.000 2.505
DRG OAC CAH CAG 121.000 2.494
DRG CAH CAG CAA 115.000 2.505
DRG CAH CAG CAE 115.000 2.505
DRG CAA CAG CAE 115.000 2.505
DRG CAG CAA HAB 115.000 2.505
DRG CAG CAA HAA 115.000 2.505
DRG HAB CAA HAA 120.000 2.989
DRG CAG CAE HAF 109.500 3.333
DRG CAG CAE HAG 109.500 3.333
DRG CAG CAE OAD 109.500 2.717
DRG HAF CAE HAG 109.500 3.333
DRG HAF CAE OAD 109.500 3.333
DRG HAG CAE OAD 109.500 3.333
DRG CAE OAD HAH 109.500 3.139
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
DRG var_001 HAC CAB OAF CAH 60.000 4.440 3
DRG var_002 CAG CAH OAF CAB 60.000 4.440 3
DRG CONST_001 CAE CAG CAH OAF 180.000 0.714 2
DRG CONST_002 HAA CAA CAG CAH 180.000 0.714 2
DRG var_003 OAD CAE CAG CAH 30.000 16.736 6
DRG var_004 CAG CAE OAD HAH 60.000 13.289 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
DRG chir_001 CAB HAC HAE HAD positiv
DRG chir_002 CAE CAG HAG HAF 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
DRG plan-01 OAF 0.030
DRG plan-01 CAH 0.030
DRG plan-01 OAC 0.030
DRG plan-01 CAG 0.030
DRG plan-01 CAA 0.030
DRG plan-01 HAB 0.030
DRG plan-01 HAA 0.030
DRG plan-01 CAE 0.030
#
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--
Yuri Pompeu
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