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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
MB3 MB3 '1-methylpyrrolidin-2-one ' non-polymer 16 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MB3
#
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
MB3 OAB O O 0.000 0.000 0.000 0.000
MB3 CAF C C 0.000 -1.199 0.170 -0.056
MB3 CAD C CH2 0.000 -2.230 -0.936 -0.121
MB3 HADA H H 0.000 -2.024 -1.730 0.600
MB3 HAD H H 0.000 -2.306 -1.367 -1.122
MB3 NAG N N 0.000 -1.808 1.369 -0.069
MB3 CAA C CH3 0.000 -1.104 2.653 -0.008
MB3 HAAB H H 0.000 -0.149 2.556 -0.457
MB3 HAAA H H 0.000 -1.662 3.389 -0.526
MB3 HAA H H 0.000 -0.988 2.947 1.004
MB3 CAE C CH2 0.000 -3.266 1.227 -0.150
MB3 HAE H H 0.000 -3.628 1.411 -1.164
MB3 HAEA H H 0.000 -3.772 1.900 0.544
MB3 CAC C CH2 0.000 -3.559 -0.237 0.244
MB3 HACA H H 0.000 -4.375 -0.681 -0.330
MB3 HAC H H 0.000 -3.756 -0.363 1.311
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
MB3 OAB n/a CAF START
MB3 CAF OAB NAG .
MB3 CAD CAF HAD .
MB3 HADA CAD . .
MB3 HAD CAD . .
MB3 NAG CAF CAE .
MB3 CAA NAG HAA .
MB3 HAAB CAA . .
MB3 HAAA CAA . .
MB3 HAA CAA . .
MB3 CAE NAG CAC .
MB3 HAE CAE . .
MB3 HAEA CAE . .
MB3 CAC CAE HAC .
MB3 HACA CAC . .
MB3 HAC CAC . END
MB3 CAC 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
MB3 CAA NAG single 1.455 0.020
MB3 HAA CAA single 1.059 0.020
MB3 HAAA CAA single 1.059 0.020
MB3 HAAB CAA single 1.059 0.020
MB3 CAF OAB double 1.220 0.020
MB3 CAC CAE single 1.524 0.020
MB3 CAC CAD single 1.524 0.020
MB3 HAC CAC single 1.092 0.020
MB3 HACA CAC single 1.092 0.020
MB3 CAD CAF single 1.510 0.020
MB3 HAD CAD single 1.092 0.020
MB3 HADA CAD single 1.092 0.020
MB3 CAE NAG single 1.455 0.020
MB3 HAE CAE single 1.092 0.020
MB3 HAEA CAE single 1.092 0.020
MB3 NAG CAF single 1.330 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
MB3 OAB CAF CAD 120.500 3.000
MB3 OAB CAF NAG 123.000 3.000
MB3 CAD CAF NAG 116.500 3.000
MB3 CAF CAD HADA 109.470 3.000
MB3 CAF CAD HAD 109.470 3.000
MB3 CAF CAD CAC 109.470 3.000
MB3 HADA CAD HAD 107.900 3.000
MB3 HADA CAD CAC 109.470 3.000
MB3 HAD CAD CAC 109.470 3.000
MB3 CAF NAG CAA 127.000 3.000
MB3 CAF NAG CAE 127.000 3.000
MB3 CAA NAG CAE 120.000 3.000
MB3 NAG CAA HAAB 109.470 3.000
MB3 NAG CAA HAAA 109.470 3.000
MB3 NAG CAA HAA 109.470 3.000
MB3 HAAB CAA HAAA 109.470 3.000
MB3 HAAB CAA HAA 109.470 3.000
MB3 HAAA CAA HAA 109.470 3.000
MB3 NAG CAE HAE 109.470 3.000
MB3 NAG CAE HAEA 109.470 3.000
MB3 NAG CAE CAC 105.000 3.000
MB3 HAE CAE HAEA 107.900 3.000
MB3 HAE CAE CAC 109.470 3.000
MB3 HAEA CAE CAC 109.470 3.000
MB3 CAE CAC HACA 109.470 3.000
MB3 CAE CAC HAC 109.470 3.000
MB3 CAE CAC CAD 111.000 3.000
MB3 HACA CAC HAC 107.900 3.000
MB3 HACA CAC CAD 109.470 3.000
MB3 HAC CAC CAD 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
MB3 var_1 OAB CAF CAD CAC 150.000 20.000 3
MB3 CONST_1 OAB CAF NAG CAE 180.000 0.000 0
MB3 var_2 CAF NAG CAA HAA -90.046 20.000 1
MB3 var_3 CAF NAG CAE CAC 30.000 20.000 1
MB3 var_4 NAG CAE CAC CAD -30.000 20.000 3
MB3 var_5 CAE CAC CAD CAF 30.000 20.000 3
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
MB3 plan-1 CAF 0.020
MB3 plan-1 OAB 0.020
MB3 plan-1 CAD 0.020
MB3 plan-1 NAG 0.020
MB3 plan-2 NAG 0.020
MB3 plan-2 CAA 0.020
MB3 plan-2 CAE 0.020
MB3 plan-2 CAF 0.020
# ------------------------------------------------------
|
