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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
RBS RBS 'N-(4-PHENYLAMINO-QUINAZOLIN-6-YL)-AC' non-polymer 36 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RBS
#
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
RBS O61 O O 0.000 0.000 0.000 0.000
RBS C10 C C 0.000 -0.295 -0.776 0.906
RBS C11 C C1 0.000 0.668 -1.874 1.327
RBS H111 H H 0.000 0.459 -2.931 1.305
RBS C51 C C2 0.000 1.944 -1.257 1.775
RBS H512 H H 0.000 2.117 -0.157 1.781
RBS H511 H H 0.000 2.813 -1.852 2.134
RBS N11 N NH1 0.000 -1.480 -0.777 1.657
RBS HN11 H H 0.000 -1.551 -1.488 2.370
RBS C9 C CR6 0.000 -2.573 0.082 1.542
RBS C13 C CR16 0.000 -2.569 1.093 0.588
RBS H13 H H 0.000 -1.716 1.215 -0.068
RBS C17 C CR16 0.000 -3.666 1.953 0.474
RBS H17 H H 0.000 -3.649 2.736 -0.274
RBS C18 C CR66 0.000 -4.780 1.828 1.301
RBS N2 N NRD6 0.000 -5.825 2.664 1.178
RBS C19 C CR16 0.000 -6.861 2.469 2.019
RBS H19 H H 0.000 -7.700 3.145 1.916
RBS N3 N NRD6 0.000 -6.965 1.528 2.971
RBS C6 C CR6 0.000 -5.901 0.708 3.069
RBS C7 C CR66 0.000 -4.771 0.802 2.261
RBS C8 C CR16 0.000 -3.673 -0.066 2.381
RBS H8 H H 0.000 -3.683 -0.851 3.127
RBS N1 N NH1 0.000 -5.965 -0.302 4.060
RBS HN1 H H 0.000 -5.063 -0.563 4.434
RBS C5 C CR6 0.000 -7.039 -1.011 4.624
RBS C20 C CR16 0.000 -6.963 -1.471 5.942
RBS H20 H H 0.000 -6.073 -1.282 6.529
RBS C21 C CR16 0.000 -8.029 -2.175 6.501
RBS H21 H H 0.000 -7.967 -2.530 7.522
RBS C22 C CR16 0.000 -9.177 -2.420 5.746
RBS H22 H H 0.000 -10.005 -2.965 6.182
RBS C3 C CR16 0.000 -9.257 -1.963 4.432
RBS H3 H H 0.000 -10.148 -2.154 3.845
RBS C4 C CR16 0.000 -8.190 -1.259 3.871
RBS H4 H H 0.000 -8.254 -0.905 2.849
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
RBS O61 n/a C10 START
RBS C10 O61 N11 .
RBS C11 C10 C51 .
RBS H111 C11 . .
RBS C51 C11 H511 .
RBS H512 C51 . .
RBS H511 C51 . .
RBS N11 C10 C9 .
RBS HN11 N11 . .
RBS C9 N11 C13 .
RBS C13 C9 C17 .
RBS H13 C13 . .
RBS C17 C13 C18 .
RBS H17 C17 . .
RBS C18 C17 N2 .
RBS N2 C18 C19 .
RBS C19 N2 N3 .
RBS H19 C19 . .
RBS N3 C19 C6 .
RBS C6 N3 N1 .
RBS C7 C6 C8 .
RBS C8 C7 H8 .
RBS H8 C8 . .
RBS N1 C6 C5 .
RBS HN1 N1 . .
RBS C5 N1 C20 .
RBS C20 C5 C21 .
RBS H20 C20 . .
RBS C21 C20 C22 .
RBS H21 C21 . .
RBS C22 C21 C3 .
RBS H22 C22 . .
RBS C3 C22 C4 .
RBS H3 C3 . .
RBS C4 C3 H4 .
RBS H4 C4 . END
RBS C9 C8 . ADD
RBS C18 C7 . ADD
RBS C5 C4 . 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
RBS C10 O61 double 1.220 0.020
RBS C11 C10 single 1.475 0.020
RBS N11 C10 single 1.330 0.020
RBS C51 C11 double 1.320 0.020
RBS H111 C11 single 1.077 0.020
RBS H511 C51 single 1.077 0.020
RBS H512 C51 single 1.077 0.020
RBS C9 N11 single 1.350 0.020
RBS HN11 N11 single 1.010 0.020
RBS C13 C9 double 1.390 0.020
RBS C9 C8 single 1.390 0.020
RBS C8 C7 double 1.390 0.020
RBS H8 C8 single 1.083 0.020
RBS C17 C13 single 1.390 0.020
RBS H13 C13 single 1.083 0.020
RBS C18 C17 double 1.390 0.020
RBS H17 C17 single 1.083 0.020
RBS C18 C7 single 1.490 0.020
RBS N2 C18 single 1.350 0.020
RBS C7 C6 single 1.490 0.020
RBS N1 C6 single 1.350 0.020
RBS C6 N3 double 1.350 0.020
RBS N3 C19 single 1.337 0.020
RBS C19 N2 double 1.337 0.020
RBS H19 C19 single 1.083 0.020
RBS C5 N1 single 1.350 0.020
RBS HN1 N1 single 1.010 0.020
RBS C20 C5 double 1.390 0.020
RBS C5 C4 single 1.390 0.020
RBS C4 C3 double 1.390 0.020
RBS H4 C4 single 1.083 0.020
RBS C21 C20 single 1.390 0.020
RBS H20 C20 single 1.083 0.020
RBS C22 C21 double 1.390 0.020
RBS H21 C21 single 1.083 0.020
RBS C3 C22 single 1.390 0.020
RBS H22 C22 single 1.083 0.020
RBS H3 C3 single 1.083 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
RBS O61 C10 C11 120.500 3.000
RBS O61 C10 N11 123.000 3.000
RBS C11 C10 N11 120.000 3.000
RBS C10 C11 H111 120.000 3.000
RBS C10 C11 C51 120.000 3.000
RBS H111 C11 C51 120.000 3.000
RBS C11 C51 H512 120.000 3.000
RBS C11 C51 H511 120.000 3.000
RBS H512 C51 H511 120.000 3.000
RBS C10 N11 HN11 120.000 3.000
RBS C10 N11 C9 120.000 3.000
RBS HN11 N11 C9 120.000 3.000
RBS N11 C9 C13 120.000 3.000
RBS N11 C9 C8 120.000 3.000
RBS C13 C9 C8 120.000 3.000
RBS C9 C13 H13 120.000 3.000
RBS C9 C13 C17 120.000 3.000
RBS H13 C13 C17 120.000 3.000
RBS C13 C17 H17 120.000 3.000
RBS C13 C17 C18 120.000 3.000
RBS H17 C17 C18 120.000 3.000
RBS C17 C18 N2 120.000 3.000
RBS C17 C18 C7 120.000 3.000
RBS N2 C18 C7 120.000 3.000
RBS C18 N2 C19 120.000 3.000
RBS N2 C19 H19 120.000 3.000
RBS N2 C19 N3 120.000 3.000
RBS H19 C19 N3 120.000 3.000
RBS C19 N3 C6 120.000 3.000
RBS N3 C6 C7 120.000 3.000
RBS N3 C6 N1 120.000 3.000
RBS C7 C6 N1 120.000 3.000
RBS C6 C7 C8 120.000 3.000
RBS C6 C7 C18 120.000 3.000
RBS C8 C7 C18 120.000 3.000
RBS C7 C8 H8 120.000 3.000
RBS C7 C8 C9 120.000 3.000
RBS H8 C8 C9 120.000 3.000
RBS C6 N1 HN1 120.000 3.000
RBS C6 N1 C5 120.000 3.000
RBS HN1 N1 C5 120.000 3.000
RBS N1 C5 C20 120.000 3.000
RBS N1 C5 C4 120.000 3.000
RBS C20 C5 C4 120.000 3.000
RBS C5 C20 H20 120.000 3.000
RBS C5 C20 C21 120.000 3.000
RBS H20 C20 C21 120.000 3.000
RBS C20 C21 H21 120.000 3.000
RBS C20 C21 C22 120.000 3.000
RBS H21 C21 C22 120.000 3.000
RBS C21 C22 H22 120.000 3.000
RBS C21 C22 C3 120.000 3.000
RBS H22 C22 C3 120.000 3.000
RBS C22 C3 H3 120.000 3.000
RBS C22 C3 C4 120.000 3.000
RBS H3 C3 C4 120.000 3.000
RBS C3 C4 H4 120.000 3.000
RBS C3 C4 C5 120.000 3.000
RBS H4 C4 C5 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
RBS var_1 O61 C10 C11 C51 59.514 20.000 1
RBS CONST_1 C10 C11 C51 H511 179.975 0.000 0
RBS CONST_2 O61 C10 N11 C9 0.000 0.000 0
RBS var_2 C10 N11 C9 C13 0.030 20.000 1
RBS CONST_3 N11 C9 C8 C7 180.000 0.000 0
RBS CONST_4 N11 C9 C13 C17 180.000 0.000 0
RBS CONST_5 C9 C13 C17 C18 0.000 0.000 0
RBS CONST_6 C13 C17 C18 N2 180.000 0.000 0
RBS CONST_7 C17 C18 C7 C6 180.000 0.000 0
RBS CONST_8 C17 C18 N2 C19 180.000 0.000 0
RBS CONST_9 C18 N2 C19 N3 0.000 0.000 0
RBS CONST_10 N2 C19 N3 C6 0.000 0.000 0
RBS CONST_11 C19 N3 C6 N1 180.000 0.000 0
RBS CONST_12 N3 C6 C7 C8 180.000 0.000 0
RBS CONST_13 C6 C7 C8 C9 180.000 0.000 0
RBS var_3 N3 C6 N1 C5 30.079 20.000 1
RBS var_4 C6 N1 C5 C20 -150.076 20.000 1
RBS CONST_14 N1 C5 C4 C3 180.000 0.000 0
RBS CONST_15 N1 C5 C20 C21 180.000 0.000 0
RBS CONST_16 C5 C20 C21 C22 0.000 0.000 0
RBS CONST_17 C20 C21 C22 C3 0.000 0.000 0
RBS CONST_18 C21 C22 C3 C4 0.000 0.000 0
RBS CONST_19 C22 C3 C4 C5 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
RBS plan-1 C10 0.020
RBS plan-1 O61 0.020
RBS plan-1 C11 0.020
RBS plan-1 N11 0.020
RBS plan-1 H111 0.020
RBS plan-1 HN11 0.020
RBS plan-2 C11 0.020
RBS plan-2 C10 0.020
RBS plan-2 C51 0.020
RBS plan-2 H111 0.020
RBS plan-2 H511 0.020
RBS plan-2 H512 0.020
RBS plan-3 N11 0.020
RBS plan-3 C10 0.020
RBS plan-3 C9 0.020
RBS plan-3 HN11 0.020
RBS plan-4 C9 0.020
RBS plan-4 N11 0.020
RBS plan-4 C8 0.020
RBS plan-4 C13 0.020
RBS plan-4 C17 0.020
RBS plan-4 C7 0.020
RBS plan-4 H8 0.020
RBS plan-4 H13 0.020
RBS plan-4 C18 0.020
RBS plan-4 H17 0.020
RBS plan-4 N2 0.020
RBS plan-4 C6 0.020
RBS plan-4 N3 0.020
RBS plan-4 C19 0.020
RBS plan-4 N1 0.020
RBS plan-4 H19 0.020
RBS plan-4 HN11 0.020
RBS plan-4 HN1 0.020
RBS plan-5 N1 0.020
RBS plan-5 C6 0.020
RBS plan-5 C5 0.020
RBS plan-5 HN1 0.020
RBS plan-6 C5 0.020
RBS plan-6 N1 0.020
RBS plan-6 C4 0.020
RBS plan-6 C20 0.020
RBS plan-6 C21 0.020
RBS plan-6 C22 0.020
RBS plan-6 C3 0.020
RBS plan-6 H4 0.020
RBS plan-6 H20 0.020
RBS plan-6 H21 0.020
RBS plan-6 H22 0.020
RBS plan-6 H3 0.020
RBS plan-6 HN1 0.020
# ------------------------------------------------------
|
