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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
OA1 OA1 '(2-AMINO-1,3-OXAZOL-5-YL)-(3-BROMOPH' non-polymer 22 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OA1
#
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
OA1 O6 O O 0.000 0.000 0.000 0.000
OA1 C2 C C 0.000 -0.717 -0.980 0.096
OA1 C5 C CR5 0.000 -0.144 -2.262 0.280
OA1 C9 C CR15 0.000 1.193 -2.548 0.463
OA1 H9 H H 0.000 2.004 -1.831 0.492
OA1 N13 N NRD5 0.000 1.303 -3.869 0.599
OA1 C14 C CR5 0.000 0.108 -4.413 0.500
OA1 N15 N NH2 0.000 -0.163 -5.756 0.586
OA1 H152 H H 0.000 0.586 -6.420 0.738
OA1 H151 H H 0.000 -1.115 -6.091 0.497
OA1 O10 O O2 0.000 -0.802 -3.449 0.304
OA1 C1 C CR6 0.000 -2.187 -0.832 0.021
OA1 C3 C CR16 0.000 -2.761 0.439 -0.033
OA1 H3 H H 0.000 -2.131 1.320 -0.021
OA1 C4 C CR16 0.000 -3.005 -1.962 0.004
OA1 H4 H H 0.000 -2.565 -2.951 0.042
OA1 C8 C CR16 0.000 -4.376 -1.817 -0.061
OA1 H8 H H 0.000 -5.012 -2.693 -0.071
OA1 C11 C CR16 0.000 -4.940 -0.555 -0.115
OA1 H11 H H 0.000 -6.016 -0.447 -0.166
OA1 C7 C CR6 0.000 -4.133 0.570 -0.103
OA1 BR1 BR BR 0.000 -4.914 2.291 -0.176
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
OA1 O6 n/a C2 START
OA1 C2 O6 C1 .
OA1 C5 C2 C9 .
OA1 C9 C5 N13 .
OA1 H9 C9 . .
OA1 N13 C9 C14 .
OA1 C14 N13 O10 .
OA1 N15 C14 H151 .
OA1 H152 N15 . .
OA1 H151 N15 . .
OA1 O10 C14 . .
OA1 C1 C2 C4 .
OA1 C3 C1 H3 .
OA1 H3 C3 . .
OA1 C4 C1 C8 .
OA1 H4 C4 . .
OA1 C8 C4 C11 .
OA1 H8 C8 . .
OA1 C11 C8 C7 .
OA1 H11 C11 . .
OA1 C7 C11 BR1 .
OA1 BR1 C7 . END
OA1 C7 C3 . ADD
OA1 C5 O10 . 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
OA1 BR1 C7 single 1.890 0.020
OA1 C7 C3 single 1.390 0.020
OA1 C7 C11 double 1.390 0.020
OA1 C3 C1 double 1.390 0.020
OA1 C11 C8 single 1.390 0.020
OA1 C8 C4 double 1.390 0.020
OA1 C4 C1 single 1.390 0.020
OA1 C1 C2 single 1.500 0.020
OA1 C2 O6 double 1.220 0.020
OA1 C5 C2 single 1.490 0.020
OA1 C5 O10 single 1.370 0.020
OA1 C9 C5 double 1.387 0.020
OA1 O10 C14 single 1.370 0.020
OA1 N15 C14 single 1.355 0.020
OA1 C14 N13 double 1.350 0.020
OA1 N13 C9 single 1.350 0.020
OA1 H3 C3 single 1.083 0.020
OA1 H11 C11 single 1.083 0.020
OA1 H8 C8 single 1.083 0.020
OA1 H4 C4 single 1.083 0.020
OA1 H9 C9 single 1.083 0.020
OA1 H151 N15 single 1.010 0.020
OA1 H152 N15 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
OA1 O6 C2 C5 120.500 3.000
OA1 O6 C2 C1 120.500 3.000
OA1 C5 C2 C1 120.000 3.000
OA1 C2 C5 C9 126.000 3.000
OA1 C2 C5 O10 108.000 3.000
OA1 C9 C5 O10 108.000 3.000
OA1 C5 C9 H9 126.000 3.000
OA1 C5 C9 N13 108.000 3.000
OA1 H9 C9 N13 126.000 3.000
OA1 C9 N13 C14 108.000 3.000
OA1 N13 C14 N15 108.000 3.000
OA1 N13 C14 O10 108.000 3.000
OA1 N15 C14 O10 108.000 3.000
OA1 C14 N15 H152 120.000 3.000
OA1 C14 N15 H151 120.000 3.000
OA1 H152 N15 H151 120.000 3.000
OA1 C14 O10 C5 108.000 3.000
OA1 C2 C1 C3 120.000 3.000
OA1 C2 C1 C4 120.000 3.000
OA1 C3 C1 C4 120.000 3.000
OA1 C1 C3 H3 120.000 3.000
OA1 C1 C3 C7 120.000 3.000
OA1 H3 C3 C7 120.000 3.000
OA1 C1 C4 H4 120.000 3.000
OA1 C1 C4 C8 120.000 3.000
OA1 H4 C4 C8 120.000 3.000
OA1 C4 C8 H8 120.000 3.000
OA1 C4 C8 C11 120.000 3.000
OA1 H8 C8 C11 120.000 3.000
OA1 C8 C11 H11 120.000 3.000
OA1 C8 C11 C7 120.000 3.000
OA1 H11 C11 C7 120.000 3.000
OA1 C11 C7 BR1 120.000 3.000
OA1 C11 C7 C3 120.000 3.000
OA1 BR1 C7 C3 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
OA1 var_1 O6 C2 C5 C9 4.886 20.000 1
OA1 CONST_1 C2 C5 O10 C14 180.000 0.000 0
OA1 CONST_2 C2 C5 C9 N13 180.000 0.000 0
OA1 CONST_3 C5 C9 N13 C14 0.000 0.000 0
OA1 CONST_4 C9 N13 C14 O10 0.000 0.000 0
OA1 CONST_5 N13 C14 N15 H151 -179.930 0.000 0
OA1 CONST_6 N13 C14 O10 C5 0.000 0.000 0
OA1 var_2 O6 C2 C1 C4 173.978 20.000 1
OA1 CONST_7 C2 C1 C3 C7 180.000 0.000 0
OA1 CONST_8 C2 C1 C4 C8 180.000 0.000 0
OA1 CONST_9 C1 C4 C8 C11 0.000 0.000 0
OA1 CONST_10 C4 C8 C11 C7 0.000 0.000 0
OA1 CONST_11 C8 C11 C7 BR1 180.000 0.000 0
OA1 CONST_12 C11 C7 C3 C1 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
OA1 plan-1 C7 0.020
OA1 plan-1 BR1 0.020
OA1 plan-1 C3 0.020
OA1 plan-1 C11 0.020
OA1 plan-1 C8 0.020
OA1 plan-1 C4 0.020
OA1 plan-1 C1 0.020
OA1 plan-1 H3 0.020
OA1 plan-1 H11 0.020
OA1 plan-1 H8 0.020
OA1 plan-1 H4 0.020
OA1 plan-1 C2 0.020
OA1 plan-2 C2 0.020
OA1 plan-2 C1 0.020
OA1 plan-2 O6 0.020
OA1 plan-2 C5 0.020
OA1 plan-3 C5 0.020
OA1 plan-3 C2 0.020
OA1 plan-3 O10 0.020
OA1 plan-3 C9 0.020
OA1 plan-3 C14 0.020
OA1 plan-3 N13 0.020
OA1 plan-3 N15 0.020
OA1 plan-3 H9 0.020
OA1 plan-3 H152 0.020
OA1 plan-3 H151 0.020
OA1 plan-4 N15 0.020
OA1 plan-4 C14 0.020
OA1 plan-4 H151 0.020
OA1 plan-4 H152 0.020
# ------------------------------------------------------
|
