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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
264 264 '(phenylamino)acetonitrile ' non-polymer 18 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_264
#
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
264 NAA N NS 0.000 0.000 0.000 0.000
264 CAB C CSP 0.000 -1.084 0.343 0.000
264 CAH C CH2 0.000 -2.487 0.786 0.000
264 HAH1 H H 0.000 -2.678 1.388 -0.891
264 HAH2 H H 0.000 -2.678 1.388 0.891
264 NAI N NH1 0.000 -3.369 -0.383 0.000
264 HAI H H 0.000 -2.975 -1.313 0.000
264 CAJ C CR6 0.000 -4.755 -0.213 0.000
264 CAF C CR16 0.000 -5.593 -1.320 0.000
264 HAF H H 0.000 -5.173 -2.319 0.000
264 CAG C CR16 0.000 -5.299 1.065 0.000
264 HAG H H 0.000 -4.648 1.931 0.000
264 CAE C CR16 0.000 -6.670 1.231 0.000
264 HAE H H 0.000 -7.094 2.228 0.000
264 CAC C CR16 0.000 -7.501 0.126 0.000
264 HAC H H 0.000 -8.576 0.258 0.000
264 CAD C CR16 0.000 -6.963 -1.147 0.000
264 HAD H H 0.000 -7.617 -2.011 0.000
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
264 NAA n/a CAB START
264 CAB NAA CAH .
264 CAH CAB NAI .
264 HAH1 CAH . .
264 HAH2 CAH . .
264 NAI CAH CAJ .
264 HAI NAI . .
264 CAJ NAI CAG .
264 CAF CAJ HAF .
264 HAF CAF . .
264 CAG CAJ CAE .
264 HAG CAG . .
264 CAE CAG CAC .
264 HAE CAE . .
264 CAC CAE CAD .
264 HAC CAC . .
264 CAD CAC HAD .
264 HAD CAD . END
264 CAF 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
264 CAF CAD double 1.390 0.020
264 CAF CAJ single 1.390 0.020
264 CAD CAC single 1.390 0.020
264 CAC CAE double 1.390 0.020
264 CAE CAG single 1.390 0.020
264 CAG CAJ double 1.390 0.020
264 CAJ NAI single 1.350 0.020
264 NAI CAH single 1.450 0.020
264 CAH CAB single 1.470 0.020
264 CAB NAA triple 1.158 0.020
264 HAF CAF single 1.083 0.020
264 HAD CAD single 1.083 0.020
264 HAC CAC single 1.083 0.020
264 HAE CAE single 1.083 0.020
264 HAG CAG single 1.083 0.020
264 HAI NAI single 1.010 0.020
264 HAH1 CAH single 1.092 0.020
264 HAH2 CAH 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
264 NAA CAB CAH 180.000 3.000
264 CAB CAH HAH1 109.500 3.000
264 CAB CAH HAH2 109.500 3.000
264 CAB CAH NAI 109.500 3.000
264 HAH1 CAH HAH2 107.900 3.000
264 HAH1 CAH NAI 109.470 3.000
264 HAH2 CAH NAI 109.470 3.000
264 CAH NAI HAI 118.500 3.000
264 CAH NAI CAJ 120.000 3.000
264 HAI NAI CAJ 120.000 3.000
264 NAI CAJ CAF 120.000 3.000
264 NAI CAJ CAG 120.000 3.000
264 CAF CAJ CAG 120.000 3.000
264 CAJ CAF HAF 120.000 3.000
264 CAJ CAF CAD 120.000 3.000
264 HAF CAF CAD 120.000 3.000
264 CAJ CAG HAG 120.000 3.000
264 CAJ CAG CAE 120.000 3.000
264 HAG CAG CAE 120.000 3.000
264 CAG CAE HAE 120.000 3.000
264 CAG CAE CAC 120.000 3.000
264 HAE CAE CAC 120.000 3.000
264 CAE CAC HAC 120.000 3.000
264 CAE CAC CAD 120.000 3.000
264 HAC CAC CAD 120.000 3.000
264 CAC CAD HAD 120.000 3.000
264 CAC CAD CAF 120.000 3.000
264 HAD CAD CAF 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
264 var_1 NAA CAB CAH NAI 0.000 20.000 1
264 var_2 CAB CAH NAI CAJ 180.000 20.000 3
264 var_3 CAH NAI CAJ CAG 0.000 20.000 1
264 CONST_1 NAI CAJ CAF CAD 180.000 0.000 0
264 CONST_2 CAJ CAF CAD CAC 0.000 0.000 0
264 CONST_3 NAI CAJ CAG CAE 180.000 0.000 0
264 CONST_4 CAJ CAG CAE CAC 0.000 0.000 0
264 CONST_5 CAG CAE CAC CAD 0.000 0.000 0
264 CONST_6 CAE CAC CAD CAF 0.000 0.000 0
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
264 plan-1 CAF 0.020
264 plan-1 CAD 0.020
264 plan-1 CAJ 0.020
264 plan-1 HAF 0.020
264 plan-1 CAC 0.020
264 plan-1 CAE 0.020
264 plan-1 CAG 0.020
264 plan-1 HAD 0.020
264 plan-1 HAC 0.020
264 plan-1 HAE 0.020
264 plan-1 HAG 0.020
264 plan-1 NAI 0.020
264 plan-1 HAI 0.020
264 plan-2 NAI 0.020
264 plan-2 CAJ 0.020
264 plan-2 CAH 0.020
264 plan-2 HAI 0.020
# ------------------------------------------------------
|
