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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
MOG MOG '5-AMINO-2-METHYL-6H-OXAZOLO[5,4-D]PY' non-polymer 18 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MOG
#
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
MOG O6 O O 0.000 0.000 0.000 0.000
MOG C6 C CR6 0.000 -1.072 0.000 0.580
MOG N1 N NR16 0.000 -1.129 0.000 1.931
MOG HN1 H H 0.000 -0.250 -0.001 2.487
MOG C5 C CR56 0.000 -2.287 0.000 -0.142
MOG N7 N NRD5 0.000 -2.608 -0.004 -1.461
MOG C8 C CR5 0.000 -3.902 0.001 -1.573
MOG C10 C CH3 0.000 -4.655 0.002 -2.878
MOG H103 H H 0.000 -4.399 0.866 -3.434
MOG H102 H H 0.000 -4.400 -0.863 -3.434
MOG H101 H H 0.000 -5.697 0.002 -2.684
MOG O9 O O2 0.000 -4.470 0.002 -0.355
MOG C4 C CR56 0.000 -3.490 0.001 0.567
MOG N3 N NRD6 0.000 -3.470 0.001 1.902
MOG C2 C CR6 0.000 -2.334 0.000 2.565
MOG N2 N NH2 0.000 -2.364 0.000 3.937
MOG HN22 H H 0.000 -1.501 0.000 4.467
MOG HN21 H H 0.000 -3.250 0.001 4.429
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
MOG O6 n/a C6 START
MOG C6 O6 C5 .
MOG N1 C6 HN1 .
MOG HN1 N1 . .
MOG C5 C6 N7 .
MOG N7 C5 C8 .
MOG C8 N7 O9 .
MOG C10 C8 H101 .
MOG H103 C10 . .
MOG H102 C10 . .
MOG H101 C10 . .
MOG O9 C8 C4 .
MOG C4 O9 N3 .
MOG N3 C4 C2 .
MOG C2 N3 N2 .
MOG N2 C2 HN21 .
MOG HN22 N2 . .
MOG HN21 N2 . END
MOG N1 C2 . ADD
MOG C4 C5 . 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
MOG N1 C2 single 1.337 0.020
MOG N1 C6 single 1.337 0.020
MOG HN1 N1 single 1.040 0.020
MOG C2 N3 double 1.350 0.020
MOG N2 C2 single 1.355 0.020
MOG N3 C4 single 1.355 0.020
MOG C4 C5 double 1.490 0.020
MOG C4 O9 single 1.329 0.020
MOG C5 C6 single 1.490 0.020
MOG N7 C5 single 1.350 0.020
MOG C6 O6 double 1.250 0.020
MOG C8 N7 double 1.350 0.020
MOG O9 C8 single 1.370 0.020
MOG C10 C8 single 1.506 0.020
MOG H101 C10 single 1.059 0.020
MOG H102 C10 single 1.059 0.020
MOG H103 C10 single 1.059 0.020
MOG HN21 N2 single 1.010 0.020
MOG HN22 N2 single 1.010 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
MOG O6 C6 N1 120.000 3.000
MOG O6 C6 C5 120.000 3.000
MOG N1 C6 C5 120.000 3.000
MOG C6 N1 HN1 120.000 3.000
MOG C6 N1 C2 120.000 3.000
MOG HN1 N1 C2 120.000 3.000
MOG C6 C5 N7 132.000 3.000
MOG C6 C5 C4 120.000 3.000
MOG N7 C5 C4 108.000 3.000
MOG C5 N7 C8 108.000 3.000
MOG N7 C8 C10 126.000 3.000
MOG N7 C8 O9 108.000 3.000
MOG C10 C8 O9 108.000 3.000
MOG C8 C10 H103 109.470 3.000
MOG C8 C10 H102 109.470 3.000
MOG C8 C10 H101 109.470 3.000
MOG H103 C10 H102 109.470 3.000
MOG H103 C10 H101 109.470 3.000
MOG H102 C10 H101 109.470 3.000
MOG C8 O9 C4 120.000 3.000
MOG O9 C4 N3 120.000 3.000
MOG O9 C4 C5 120.000 3.000
MOG N3 C4 C5 120.000 3.000
MOG C4 N3 C2 120.000 3.000
MOG N3 C2 N2 120.000 3.000
MOG N3 C2 N1 120.000 3.000
MOG N2 C2 N1 120.000 3.000
MOG C2 N2 HN22 120.000 3.000
MOG C2 N2 HN21 120.000 3.000
MOG HN22 N2 HN21 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
MOG CONST_1 O6 C6 N1 C2 180.000 0.000 0
MOG CONST_2 C6 N1 C2 N3 0.000 0.000 0
MOG CONST_3 O6 C6 C5 N7 0.000 0.000 0
MOG CONST_4 C6 C5 N7 C8 180.000 0.000 0
MOG CONST_5 C5 N7 C8 O9 0.000 0.000 0
MOG var_1 N7 C8 C10 H101 179.785 20.000 1
MOG CONST_6 N7 C8 O9 C4 0.000 0.000 0
MOG CONST_7 C8 O9 C4 N3 180.000 0.000 0
MOG CONST_8 O9 C4 C5 C6 180.000 0.000 0
MOG CONST_9 O9 C4 N3 C2 180.000 0.000 0
MOG CONST_10 C4 N3 C2 N2 180.000 0.000 0
MOG CONST_11 N3 C2 N2 HN21 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
MOG plan-1 N1 0.020
MOG plan-1 C2 0.020
MOG plan-1 C6 0.020
MOG plan-1 HN1 0.020
MOG plan-1 N3 0.020
MOG plan-1 N2 0.020
MOG plan-1 C4 0.020
MOG plan-1 C5 0.020
MOG plan-1 O9 0.020
MOG plan-1 N7 0.020
MOG plan-1 C8 0.020
MOG plan-1 O6 0.020
MOG plan-1 C10 0.020
MOG plan-1 HN22 0.020
MOG plan-1 HN21 0.020
MOG plan-2 N2 0.020
MOG plan-2 C2 0.020
MOG plan-2 HN21 0.020
MOG plan-2 HN22 0.020
# ------------------------------------------------------
|
