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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
NBF NBF '[(2-ETHOXY-1-NAPHTHOYL)AMINO]METHYLB' non-polymer 36 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NBF
#
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
NBF O12 O O 0.000 0.000 0.000 0.000
NBF C11 C C 0.000 -1.164 0.277 -0.219
NBF N10 N NH1 0.000 -1.668 1.452 0.207
NBF H10 H H 0.000 -2.634 1.683 0.026
NBF C7 C CH2 0.000 -0.814 2.396 0.933
NBF H71 H H 0.000 -0.053 1.844 1.489
NBF H72 H H 0.000 -1.423 2.976 1.629
NBF B B B 0.000 -0.118 3.365 -0.089
NBF O2 O OH1 0.000 -0.371 3.230 -1.478
NBF HO2 H H 0.000 -0.965 2.546 -1.761
NBF O1 O OH1 0.000 0.764 4.374 0.379
NBF HO1 H H 0.000 1.170 4.945 -0.261
NBF C13 C CR6 0.000 -2.020 -0.669 -0.947
NBF C14 C CR66 0.000 -2.788 -1.687 -0.231
NBF C17 C CR16 0.000 -2.734 -1.793 1.164
NBF H17 H H 0.000 -2.118 -1.113 1.739
NBF C22 C CR16 0.000 -3.462 -2.759 1.794
NBF H22 H H 0.000 -3.419 -2.841 2.873
NBF C20 C CR16 0.000 -4.258 -3.641 1.069
NBF H20 H H 0.000 -4.825 -4.400 1.593
NBF C18 C CR16 0.000 -4.333 -3.564 -0.289
NBF H18 H H 0.000 -4.958 -4.256 -0.840
NBF C16 C CR66 0.000 -3.597 -2.581 -0.970
NBF C19 C CR16 0.000 -3.650 -2.471 -2.372
NBF H19 H H 0.000 -4.269 -3.156 -2.939
NBF C21 C CR16 0.000 -2.936 -1.518 -3.022
NBF H21 H H 0.000 -2.997 -1.458 -4.102
NBF C15 C CR6 0.000 -2.124 -0.612 -2.337
NBF O23 O O2 0.000 -1.429 0.323 -3.027
NBF C24 C CH2 0.000 -1.731 0.127 -4.410
NBF H241 H H 0.000 -2.805 0.247 -4.568
NBF H242 H H 0.000 -1.430 -0.879 -4.709
NBF C25 C CH3 0.000 -0.973 1.158 -5.249
NBF H253 H H 0.000 -1.264 2.136 -4.960
NBF H252 H H 0.000 0.070 1.044 -5.097
NBF H251 H H 0.000 -1.195 1.016 -6.276
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
NBF O12 n/a C11 START
NBF C11 O12 C13 .
NBF N10 C11 C7 .
NBF H10 N10 . .
NBF C7 N10 B .
NBF H71 C7 . .
NBF H72 C7 . .
NBF B C7 O1 .
NBF O2 B HO2 .
NBF HO2 O2 . .
NBF O1 B HO1 .
NBF HO1 O1 . .
NBF C13 C11 C14 .
NBF C14 C13 C17 .
NBF C17 C14 C22 .
NBF H17 C17 . .
NBF C22 C17 C20 .
NBF H22 C22 . .
NBF C20 C22 C18 .
NBF H20 C20 . .
NBF C18 C20 C16 .
NBF H18 C18 . .
NBF C16 C18 C19 .
NBF C19 C16 C21 .
NBF H19 C19 . .
NBF C21 C19 C15 .
NBF H21 C21 . .
NBF C15 C21 O23 .
NBF O23 C15 C24 .
NBF C24 O23 C25 .
NBF H241 C24 . .
NBF H242 C24 . .
NBF C25 C24 H251 .
NBF H253 C25 . .
NBF H252 C25 . .
NBF H251 C25 . END
NBF C15 C13 . ADD
NBF C14 C16 . 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
NBF C25 C24 single 1.513 0.020
NBF H251 C25 single 1.059 0.020
NBF H252 C25 single 1.059 0.020
NBF H253 C25 single 1.059 0.020
NBF C24 O23 single 1.426 0.020
NBF H241 C24 single 1.092 0.020
NBF H242 C24 single 1.092 0.020
NBF O23 C15 single 1.370 0.020
NBF C15 C13 double 1.487 0.020
NBF C15 C21 single 1.390 0.020
NBF C13 C11 single 1.500 0.020
NBF C14 C13 single 1.490 0.020
NBF C11 O12 double 1.220 0.020
NBF N10 C11 single 1.330 0.020
NBF C7 N10 single 1.450 0.020
NBF H10 N10 single 1.010 0.020
NBF B C7 single 1.600 0.020
NBF H71 C7 single 1.092 0.020
NBF H72 C7 single 1.092 0.020
NBF O1 B single 1.535 0.020
NBF O2 B single 1.535 0.020
NBF HO1 O1 single 0.967 0.020
NBF HO2 O2 single 0.967 0.020
NBF C14 C16 double 1.490 0.020
NBF C17 C14 single 1.390 0.020
NBF C16 C18 single 1.390 0.020
NBF C19 C16 single 1.390 0.020
NBF C18 C20 double 1.390 0.020
NBF H18 C18 single 1.083 0.020
NBF C20 C22 single 1.390 0.020
NBF H20 C20 single 1.083 0.020
NBF C22 C17 double 1.390 0.020
NBF H22 C22 single 1.083 0.020
NBF H17 C17 single 1.083 0.020
NBF C21 C19 double 1.390 0.020
NBF H19 C19 single 1.083 0.020
NBF H21 C21 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
NBF O12 C11 N10 123.000 3.000
NBF O12 C11 C13 120.500 3.000
NBF N10 C11 C13 120.000 3.000
NBF C11 N10 H10 120.000 3.000
NBF C11 N10 C7 121.500 3.000
NBF H10 N10 C7 118.500 3.000
NBF N10 C7 H71 109.470 3.000
NBF N10 C7 H72 109.470 3.000
NBF N10 C7 B 109.500 3.000
NBF H71 C7 H72 107.900 3.000
NBF H71 C7 B 109.500 3.000
NBF H72 C7 B 109.500 3.000
NBF C7 B O2 120.000 3.000
NBF C7 B O1 120.000 3.000
NBF O2 B O1 120.000 3.000
NBF B O2 HO2 120.000 3.000
NBF B O1 HO1 120.000 3.000
NBF C11 C13 C14 120.000 3.000
NBF C11 C13 C15 120.000 3.000
NBF C14 C13 C15 120.000 3.000
NBF C13 C14 C17 120.000 3.000
NBF C13 C14 C16 120.000 3.000
NBF C17 C14 C16 120.000 3.000
NBF C14 C17 H17 120.000 3.000
NBF C14 C17 C22 120.000 3.000
NBF H17 C17 C22 120.000 3.000
NBF C17 C22 H22 120.000 3.000
NBF C17 C22 C20 120.000 3.000
NBF H22 C22 C20 120.000 3.000
NBF C22 C20 H20 120.000 3.000
NBF C22 C20 C18 120.000 3.000
NBF H20 C20 C18 120.000 3.000
NBF C20 C18 H18 120.000 3.000
NBF C20 C18 C16 120.000 3.000
NBF H18 C18 C16 120.000 3.000
NBF C18 C16 C19 120.000 3.000
NBF C18 C16 C14 120.000 3.000
NBF C19 C16 C14 120.000 3.000
NBF C16 C19 H19 120.000 3.000
NBF C16 C19 C21 120.000 3.000
NBF H19 C19 C21 120.000 3.000
NBF C19 C21 H21 120.000 3.000
NBF C19 C21 C15 120.000 3.000
NBF H21 C21 C15 120.000 3.000
NBF C21 C15 O23 120.000 3.000
NBF C21 C15 C13 120.000 3.000
NBF O23 C15 C13 120.000 3.000
NBF C15 O23 C24 120.000 3.000
NBF O23 C24 H241 109.470 3.000
NBF O23 C24 H242 109.470 3.000
NBF O23 C24 C25 109.470 3.000
NBF H241 C24 H242 107.900 3.000
NBF H241 C24 C25 109.470 3.000
NBF H242 C24 C25 109.470 3.000
NBF C24 C25 H253 109.470 3.000
NBF C24 C25 H252 109.470 3.000
NBF C24 C25 H251 109.470 3.000
NBF H253 C25 H252 109.470 3.000
NBF H253 C25 H251 109.470 3.000
NBF H252 C25 H251 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
NBF CONST_1 O12 C11 N10 C7 0.000 0.000 0
NBF var_1 C11 N10 C7 B 89.981 20.000 3
NBF var_2 N10 C7 B O1 -179.984 20.000 1
NBF var_3 C7 B O2 HO2 -0.020 20.000 1
NBF var_4 C7 B O1 HO1 179.989 20.000 1
NBF var_5 O12 C11 C13 C14 89.957 20.000 1
NBF CONST_2 C11 C13 C14 C17 0.000 0.000 0
NBF CONST_3 C13 C14 C16 C18 180.000 0.000 0
NBF CONST_4 C13 C14 C17 C22 180.000 0.000 0
NBF CONST_5 C14 C17 C22 C20 0.000 0.000 0
NBF CONST_6 C17 C22 C20 C18 0.000 0.000 0
NBF CONST_7 C22 C20 C18 C16 0.000 0.000 0
NBF CONST_8 C20 C18 C16 C19 180.000 0.000 0
NBF CONST_9 C18 C16 C19 C21 180.000 0.000 0
NBF CONST_10 C16 C19 C21 C15 0.000 0.000 0
NBF CONST_11 C19 C21 C15 O23 180.000 0.000 0
NBF CONST_12 C21 C15 C13 C11 180.000 0.000 0
NBF var_6 C21 C15 O23 C24 -0.002 20.000 1
NBF var_7 C15 O23 C24 C25 -179.997 20.000 1
NBF var_8 O23 C24 C25 H251 -179.999 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
NBF plan-1 C15 0.020
NBF plan-1 O23 0.020
NBF plan-1 C13 0.020
NBF plan-1 C21 0.020
NBF plan-1 C19 0.020
NBF plan-1 C11 0.020
NBF plan-1 C14 0.020
NBF plan-1 C16 0.020
NBF plan-1 C17 0.020
NBF plan-1 C18 0.020
NBF plan-1 C20 0.020
NBF plan-1 C22 0.020
NBF plan-1 H18 0.020
NBF plan-1 H20 0.020
NBF plan-1 H22 0.020
NBF plan-1 H17 0.020
NBF plan-1 H19 0.020
NBF plan-1 H21 0.020
NBF plan-2 C11 0.020
NBF plan-2 C13 0.020
NBF plan-2 O12 0.020
NBF plan-2 N10 0.020
NBF plan-2 H10 0.020
NBF plan-3 N10 0.020
NBF plan-3 C11 0.020
NBF plan-3 C7 0.020
NBF plan-3 H10 0.020
# ------------------------------------------------------
|
