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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
DR0 DR0 'N-(HYDROXYMETHYL)-N,N-DIMETHYLHEXAN-' non-polymer 33 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DR0
#
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
DR0 OAA O OH1 0.000 0.000 0.000 0.000
DR0 HAA H H 0.000 0.777 0.576 0.000
DR0 CAB C CH2 0.000 -1.184 0.799 0.000
DR0 HAB1 H H 0.000 -1.197 1.430 -0.891
DR0 HAB2 H H 0.000 -1.197 1.430 0.891
DR0 NAD N NT 1.000 -2.365 -0.075 0.000
DR0 CAK C CH3 0.000 -2.346 -0.922 -1.199
DR0 HAK3 H H 0.000 -1.468 -1.514 -1.199
DR0 HAK2 H H 0.000 -3.197 -1.552 -1.199
DR0 HAK1 H H 0.000 -2.359 -0.311 -2.064
DR0 CAC C CH3 0.000 -2.346 -0.922 1.199
DR0 HAC3 H H 0.000 -1.468 -1.514 1.199
DR0 HAC2 H H 0.000 -2.359 -0.311 2.064
DR0 HAC1 H H 0.000 -3.197 -1.552 1.199
DR0 CAE C CH2 0.000 -3.582 0.748 0.000
DR0 HAE1 H H 0.000 -3.594 1.378 -0.891
DR0 HAE2 H H 0.000 -3.594 1.378 0.891
DR0 CAF C CH2 0.000 -4.813 -0.163 0.000
DR0 HAF1 H H 0.000 -4.798 -0.794 0.891
DR0 HAF2 H H 0.000 -4.798 -0.794 -0.891
DR0 CAG C CH2 0.000 -6.081 0.693 0.000
DR0 HAG1 H H 0.000 -6.093 1.324 -0.891
DR0 HAG2 H H 0.000 -6.093 1.324 0.891
DR0 CAH C CH2 0.000 -7.310 -0.217 0.000
DR0 HAH1 H H 0.000 -7.296 -0.848 0.891
DR0 HAH2 H H 0.000 -7.296 -0.848 -0.891
DR0 CAI C CH2 0.000 -8.578 0.639 0.000
DR0 HAI1 H H 0.000 -8.591 1.270 -0.891
DR0 HAI2 H H 0.000 -8.591 1.270 0.891
DR0 CAJ C CH3 0.000 -9.808 -0.272 0.000
DR0 HAJ3 H H 0.000 -9.798 -0.886 -0.865
DR0 HAJ2 H H 0.000 -9.798 -0.886 0.865
DR0 HAJ1 H H 0.000 -10.689 0.318 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
DR0 OAA n/a CAB START
DR0 HAA OAA . .
DR0 CAB OAA NAD .
DR0 HAB1 CAB . .
DR0 HAB2 CAB . .
DR0 NAD CAB CAE .
DR0 CAK NAD HAK1 .
DR0 HAK3 CAK . .
DR0 HAK2 CAK . .
DR0 HAK1 CAK . .
DR0 CAC NAD HAC1 .
DR0 HAC3 CAC . .
DR0 HAC2 CAC . .
DR0 HAC1 CAC . .
DR0 CAE NAD CAF .
DR0 HAE1 CAE . .
DR0 HAE2 CAE . .
DR0 CAF CAE CAG .
DR0 HAF1 CAF . .
DR0 HAF2 CAF . .
DR0 CAG CAF CAH .
DR0 HAG1 CAG . .
DR0 HAG2 CAG . .
DR0 CAH CAG CAI .
DR0 HAH1 CAH . .
DR0 HAH2 CAH . .
DR0 CAI CAH CAJ .
DR0 HAI1 CAI . .
DR0 HAI2 CAI . .
DR0 CAJ CAI HAJ1 .
DR0 HAJ3 CAJ . .
DR0 HAJ2 CAJ . .
DR0 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
DR0 CAJ CAI single 1.513 0.020
DR0 HAJ1 CAJ single 1.059 0.020
DR0 HAJ2 CAJ single 1.059 0.020
DR0 HAJ3 CAJ single 1.059 0.020
DR0 CAI CAH single 1.524 0.020
DR0 HAI1 CAI single 1.092 0.020
DR0 HAI2 CAI single 1.092 0.020
DR0 CAH CAG single 1.524 0.020
DR0 HAH1 CAH single 1.092 0.020
DR0 HAH2 CAH single 1.092 0.020
DR0 CAG CAF single 1.524 0.020
DR0 HAG1 CAG single 1.092 0.020
DR0 HAG2 CAG single 1.092 0.020
DR0 CAF CAE single 1.524 0.020
DR0 HAF1 CAF single 1.092 0.020
DR0 HAF2 CAF single 1.092 0.020
DR0 CAE NAD single 1.469 0.020
DR0 HAE1 CAE single 1.092 0.020
DR0 HAE2 CAE single 1.092 0.020
DR0 CAC NAD single 1.469 0.020
DR0 CAK NAD single 1.469 0.020
DR0 NAD CAB single 1.469 0.020
DR0 HAC1 CAC single 1.059 0.020
DR0 HAC2 CAC single 1.059 0.020
DR0 HAC3 CAC single 1.059 0.020
DR0 HAK1 CAK single 1.059 0.020
DR0 HAK2 CAK single 1.059 0.020
DR0 HAK3 CAK single 1.059 0.020
DR0 CAB OAA single 1.432 0.020
DR0 HAB1 CAB single 1.092 0.020
DR0 HAB2 CAB single 1.092 0.020
DR0 HAA OAA 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
DR0 HAA OAA CAB 109.470 3.000
DR0 OAA CAB HAB1 109.470 3.000
DR0 OAA CAB HAB2 109.470 3.000
DR0 OAA CAB NAD 109.500 3.000
DR0 HAB1 CAB HAB2 107.900 3.000
DR0 HAB1 CAB NAD 109.470 3.000
DR0 HAB2 CAB NAD 109.470 3.000
DR0 CAB NAD CAK 109.470 3.000
DR0 CAB NAD CAC 109.470 3.000
DR0 CAB NAD CAE 109.470 3.000
DR0 CAK NAD CAC 109.470 3.000
DR0 CAK NAD CAE 109.470 3.000
DR0 CAC NAD CAE 109.470 3.000
DR0 NAD CAK HAK3 109.470 3.000
DR0 NAD CAK HAK2 109.470 3.000
DR0 NAD CAK HAK1 109.470 3.000
DR0 HAK3 CAK HAK2 109.470 3.000
DR0 HAK3 CAK HAK1 109.470 3.000
DR0 HAK2 CAK HAK1 109.470 3.000
DR0 NAD CAC HAC3 109.470 3.000
DR0 NAD CAC HAC2 109.470 3.000
DR0 NAD CAC HAC1 109.470 3.000
DR0 HAC3 CAC HAC2 109.470 3.000
DR0 HAC3 CAC HAC1 109.470 3.000
DR0 HAC2 CAC HAC1 109.470 3.000
DR0 NAD CAE HAE1 109.470 3.000
DR0 NAD CAE HAE2 109.470 3.000
DR0 NAD CAE CAF 109.470 3.000
DR0 HAE1 CAE HAE2 107.900 3.000
DR0 HAE1 CAE CAF 109.470 3.000
DR0 HAE2 CAE CAF 109.470 3.000
DR0 CAE CAF HAF1 109.470 3.000
DR0 CAE CAF HAF2 109.470 3.000
DR0 CAE CAF CAG 111.000 3.000
DR0 HAF1 CAF HAF2 107.900 3.000
DR0 HAF1 CAF CAG 109.470 3.000
DR0 HAF2 CAF CAG 109.470 3.000
DR0 CAF CAG HAG1 109.470 3.000
DR0 CAF CAG HAG2 109.470 3.000
DR0 CAF CAG CAH 111.000 3.000
DR0 HAG1 CAG HAG2 107.900 3.000
DR0 HAG1 CAG CAH 109.470 3.000
DR0 HAG2 CAG CAH 109.470 3.000
DR0 CAG CAH HAH1 109.470 3.000
DR0 CAG CAH HAH2 109.470 3.000
DR0 CAG CAH CAI 111.000 3.000
DR0 HAH1 CAH HAH2 107.900 3.000
DR0 HAH1 CAH CAI 109.470 3.000
DR0 HAH2 CAH CAI 109.470 3.000
DR0 CAH CAI HAI1 109.470 3.000
DR0 CAH CAI HAI2 109.470 3.000
DR0 CAH CAI CAJ 111.000 3.000
DR0 HAI1 CAI HAI2 107.900 3.000
DR0 HAI1 CAI CAJ 109.470 3.000
DR0 HAI2 CAI CAJ 109.470 3.000
DR0 CAI CAJ HAJ3 109.470 3.000
DR0 CAI CAJ HAJ2 109.470 3.000
DR0 CAI CAJ HAJ1 109.470 3.000
DR0 HAJ3 CAJ HAJ2 109.470 3.000
DR0 HAJ3 CAJ HAJ1 109.470 3.000
DR0 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
DR0 var_1 HAA OAA CAB NAD 180.000 20.000 1
DR0 var_2 OAA CAB NAD CAE 180.000 20.000 1
DR0 var_3 CAB NAD CAK HAK1 -60.008 20.000 1
DR0 var_4 CAB NAD CAC HAC1 -179.996 20.000 1
DR0 var_5 CAB NAD CAE CAF 180.000 20.000 1
DR0 var_6 NAD CAE CAF CAG 180.000 20.000 3
DR0 var_7 CAE CAF CAG CAH 180.000 20.000 3
DR0 var_8 CAF CAG CAH CAI 180.000 20.000 3
DR0 var_9 CAG CAH CAI CAJ 180.000 20.000 3
DR0 var_10 CAH CAI CAJ HAJ1 180.000 20.000 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
DR0 chir_01 NAD CAE CAC CAK negativ
# ------------------------------------------------------
|
