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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
DR8 DR8 'N,N,N-TRIMETHYLHEPTA-1,3,5-TRIYN-1-A' non-polymer 23 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DR8
#
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
DR8 CAB C CH3 0.000 0.000 0.000 0.000
DR8 HAB1 H H 0.000 -0.070 0.986 0.379
DR8 HAB2 H H 0.000 0.929 -0.422 0.283
DR8 HAB3 H H 0.000 -0.071 0.022 -1.056
DR8 NAC N NT 1.000 -1.094 -0.814 0.547
DR8 CAA C CH3 0.000 -0.997 -2.182 0.022
DR8 HAA3 H H 0.000 -0.067 -2.603 0.305
DR8 HAA2 H H 0.000 -1.785 -2.769 0.417
DR8 HAA1 H H 0.000 -1.067 -2.161 -1.034
DR8 CAK C CH3 0.000 -0.997 -0.844 2.013
DR8 HAK3 H H 0.000 -0.068 -1.266 2.296
DR8 HAK2 H H 0.000 -1.066 0.143 2.392
DR8 HAK1 H H 0.000 -1.786 -1.430 2.407
DR8 CAD C CSP 0.000 -2.349 -0.244 0.164
DR8 CAE C CSP 0.000 -3.379 0.223 -0.150
DR8 CAF C CSP 0.000 -4.588 0.771 -0.519
DR8 CAG C CSP 0.000 -5.618 1.238 -0.833
DR8 CAH C CSP 0.000 -6.826 1.786 -1.201
DR8 CAI C CSP 0.000 -7.856 2.254 -1.516
DR8 CAJ C CH3 0.000 -9.148 2.840 -1.910
DR8 HAJ3 H H 0.000 -8.979 3.707 -2.493
DR8 HAJ2 H H 0.000 -9.697 2.134 -2.477
DR8 HAJ1 H H 0.000 -9.697 3.099 -1.042
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
DR8 CAB n/a NAC START
DR8 HAB1 CAB . .
DR8 HAB2 CAB . .
DR8 HAB3 CAB . .
DR8 NAC CAB CAD .
DR8 CAA NAC HAA1 .
DR8 HAA3 CAA . .
DR8 HAA2 CAA . .
DR8 HAA1 CAA . .
DR8 CAK NAC HAK1 .
DR8 HAK3 CAK . .
DR8 HAK2 CAK . .
DR8 HAK1 CAK . .
DR8 CAD NAC CAE .
DR8 CAE CAD CAF .
DR8 CAF CAE CAG .
DR8 CAG CAF CAH .
DR8 CAH CAG CAI .
DR8 CAI CAH CAJ .
DR8 CAJ CAI HAJ1 .
DR8 HAJ3 CAJ . .
DR8 HAJ2 CAJ . .
DR8 HAJ1 CAJ . 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
DR8 CAJ CAI single 1.470 0.020
DR8 HAJ1 CAJ single 1.059 0.020
DR8 HAJ2 CAJ single 1.059 0.020
DR8 HAJ3 CAJ single 1.059 0.020
DR8 CAI CAH triple 1.180 0.020
DR8 CAH CAG single 1.377 0.020
DR8 CAG CAF triple 1.180 0.020
DR8 CAF CAE single 1.377 0.020
DR8 CAE CAD triple 1.180 0.020
DR8 CAD NAC single 1.300 0.020
DR8 CAK NAC single 1.469 0.020
DR8 CAA NAC single 1.469 0.020
DR8 NAC CAB single 1.469 0.020
DR8 HAK1 CAK single 1.059 0.020
DR8 HAK2 CAK single 1.059 0.020
DR8 HAK3 CAK single 1.059 0.020
DR8 HAA1 CAA single 1.059 0.020
DR8 HAA2 CAA single 1.059 0.020
DR8 HAA3 CAA single 1.059 0.020
DR8 HAB1 CAB single 1.059 0.020
DR8 HAB2 CAB single 1.059 0.020
DR8 HAB3 CAB single 1.059 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
DR8 HAB1 CAB HAB2 109.470 3.000
DR8 HAB1 CAB HAB3 109.470 3.000
DR8 HAB2 CAB HAB3 109.470 3.000
DR8 HAB1 CAB NAC 109.470 3.000
DR8 HAB2 CAB NAC 109.470 3.000
DR8 HAB3 CAB NAC 109.470 3.000
DR8 CAB NAC CAA 109.470 3.000
DR8 CAB NAC CAK 109.470 3.000
DR8 CAB NAC CAD 109.500 3.000
DR8 CAA NAC CAK 109.470 3.000
DR8 CAA NAC CAD 109.500 3.000
DR8 CAK NAC CAD 109.500 3.000
DR8 NAC CAA HAA3 109.470 3.000
DR8 NAC CAA HAA2 109.470 3.000
DR8 NAC CAA HAA1 109.470 3.000
DR8 HAA3 CAA HAA2 109.470 3.000
DR8 HAA3 CAA HAA1 109.470 3.000
DR8 HAA2 CAA HAA1 109.470 3.000
DR8 NAC CAK HAK3 109.470 3.000
DR8 NAC CAK HAK2 109.470 3.000
DR8 NAC CAK HAK1 109.470 3.000
DR8 HAK3 CAK HAK2 109.470 3.000
DR8 HAK3 CAK HAK1 109.470 3.000
DR8 HAK2 CAK HAK1 109.470 3.000
DR8 NAC CAD CAE 180.000 3.000
DR8 CAD CAE CAF 180.000 3.000
DR8 CAE CAF CAG 180.000 3.000
DR8 CAF CAG CAH 180.000 3.000
DR8 CAG CAH CAI 180.000 3.000
DR8 CAH CAI CAJ 180.000 3.000
DR8 CAI CAJ HAJ3 109.470 3.000
DR8 CAI CAJ HAJ2 109.470 3.000
DR8 CAI CAJ HAJ1 109.470 3.000
DR8 HAJ3 CAJ HAJ2 109.470 3.000
DR8 HAJ3 CAJ HAJ1 109.470 3.000
DR8 HAJ2 CAJ HAJ1 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
DR8 var_1 HAB3 CAB NAC CAD -59.963 20.000 1
DR8 var_2 CAB NAC CAA HAA1 -60.046 20.000 1
DR8 var_3 CAB NAC CAK HAK1 179.981 20.000 1
DR8 var_4 CAB NAC CAD CAE 0.000 20.000 1
DR8 var_5 NAC CAD CAE CAF 0.000 20.000 1
DR8 var_6 CAD CAE CAF CAG 0.000 20.000 1
DR8 var_7 CAE CAF CAG CAH 0.000 20.000 1
DR8 var_8 CAF CAG CAH CAI 0.000 20.000 1
DR8 var_9 CAG CAH CAI CAJ 0.000 20.000 1
DR8 var_10 CAH CAI CAJ HAJ1 60.012 20.000 1
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
DR8 chir_01 NAC CAD CAK CAA negativ
# ------------------------------------------------------
|
