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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
SB7 SB7 '[HYDROXY(3-PHENYLPROPYL)AMINO]METHAN' non-polymer 28 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SB7
#
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
SB7 O25 O OH1 0.000 0.000 0.000 0.000
SB7 H25 H H 0.000 0.901 -0.020 0.350
SB7 C24 C CH2 0.000 -0.544 -1.322 0.012
SB7 H241 H H 0.000 -0.557 -1.700 1.036
SB7 H242 H H 0.000 0.074 -1.975 -0.608
SB7 N14 N NT 0.000 -1.913 -1.293 -0.519
SB7 O22 O OH1 0.000 -2.376 -2.680 -0.566
SB7 H22 H H 0.000 -3.279 -2.708 -0.911
SB7 C11 C CH2 0.000 -2.739 -0.606 0.482
SB7 H111 H H 0.000 -2.307 0.373 0.700
SB7 H112 H H 0.000 -2.770 -1.201 1.397
SB7 C8 C CH2 0.000 -4.159 -0.429 -0.061
SB7 H81 H H 0.000 -4.590 -1.409 -0.279
SB7 H82 H H 0.000 -4.127 0.164 -0.977
SB7 C7 C CH2 0.000 -5.019 0.286 0.983
SB7 H71 H H 0.000 -4.587 1.265 1.201
SB7 H72 H H 0.000 -5.051 -0.308 1.898
SB7 C3 C CR6 0.000 -6.417 0.460 0.447
SB7 C2 C CR16 0.000 -6.749 1.600 -0.262
SB7 H2 H H 0.000 -6.005 2.369 -0.430
SB7 C4 C CR16 0.000 -7.369 -0.517 0.670
SB7 H4 H H 0.000 -7.111 -1.407 1.230
SB7 C5 C CR16 0.000 -8.651 -0.357 0.178
SB7 H5 H H 0.000 -9.397 -1.123 0.351
SB7 C6 C CR16 0.000 -8.982 0.780 -0.535
SB7 H6 H H 0.000 -9.986 0.905 -0.920
SB7 C1 C CR16 0.000 -8.030 1.757 -0.757
SB7 H1 H H 0.000 -8.287 2.646 -1.319
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
SB7 O25 n/a C24 START
SB7 H25 O25 . .
SB7 C24 O25 N14 .
SB7 H241 C24 . .
SB7 H242 C24 . .
SB7 N14 C24 C11 .
SB7 O22 N14 H22 .
SB7 H22 O22 . .
SB7 C11 N14 C8 .
SB7 H111 C11 . .
SB7 H112 C11 . .
SB7 C8 C11 C7 .
SB7 H81 C8 . .
SB7 H82 C8 . .
SB7 C7 C8 C3 .
SB7 H71 C7 . .
SB7 H72 C7 . .
SB7 C3 C7 C4 .
SB7 C2 C3 H2 .
SB7 H2 C2 . .
SB7 C4 C3 C5 .
SB7 H4 C4 . .
SB7 C5 C4 C6 .
SB7 H5 C5 . .
SB7 C6 C5 C1 .
SB7 H6 C6 . .
SB7 C1 C6 H1 .
SB7 H1 C1 . END
SB7 C1 C2 . 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
SB7 C1 C2 double 1.390 0.020
SB7 C1 C6 single 1.390 0.020
SB7 H1 C1 single 1.083 0.020
SB7 C2 C3 single 1.390 0.020
SB7 H2 C2 single 1.083 0.020
SB7 C4 C3 double 1.390 0.020
SB7 C3 C7 single 1.511 0.020
SB7 C5 C4 single 1.390 0.020
SB7 H4 C4 single 1.083 0.020
SB7 C6 C5 double 1.390 0.020
SB7 H5 C5 single 1.083 0.020
SB7 H6 C6 single 1.083 0.020
SB7 C7 C8 single 1.524 0.020
SB7 H71 C7 single 1.092 0.020
SB7 H72 C7 single 1.092 0.020
SB7 C8 C11 single 1.524 0.020
SB7 H81 C8 single 1.092 0.020
SB7 H82 C8 single 1.092 0.020
SB7 C11 N14 single 1.469 0.020
SB7 H111 C11 single 1.092 0.020
SB7 H112 C11 single 1.092 0.020
SB7 O22 N14 single 1.460 0.020
SB7 N14 C24 single 1.469 0.020
SB7 H22 O22 single 0.967 0.020
SB7 C24 O25 single 1.432 0.020
SB7 H241 C24 single 1.092 0.020
SB7 H242 C24 single 1.092 0.020
SB7 H25 O25 single 0.967 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
SB7 H25 O25 C24 109.470 3.000
SB7 O25 C24 H241 109.470 3.000
SB7 O25 C24 H242 109.470 3.000
SB7 O25 C24 N14 109.500 3.000
SB7 H241 C24 H242 107.900 3.000
SB7 H241 C24 N14 109.470 3.000
SB7 H242 C24 N14 109.470 3.000
SB7 C24 N14 O22 109.500 3.000
SB7 C24 N14 C11 109.470 3.000
SB7 O22 N14 C11 109.500 3.000
SB7 N14 O22 H22 109.470 3.000
SB7 N14 C11 H111 109.470 3.000
SB7 N14 C11 H112 109.470 3.000
SB7 N14 C11 C8 109.470 3.000
SB7 H111 C11 H112 107.900 3.000
SB7 H111 C11 C8 109.470 3.000
SB7 H112 C11 C8 109.470 3.000
SB7 C11 C8 H81 109.470 3.000
SB7 C11 C8 H82 109.470 3.000
SB7 C11 C8 C7 111.000 3.000
SB7 H81 C8 H82 107.900 3.000
SB7 H81 C8 C7 109.470 3.000
SB7 H82 C8 C7 109.470 3.000
SB7 C8 C7 H71 109.470 3.000
SB7 C8 C7 H72 109.470 3.000
SB7 C8 C7 C3 109.470 3.000
SB7 H71 C7 H72 107.900 3.000
SB7 H71 C7 C3 109.470 3.000
SB7 H72 C7 C3 109.470 3.000
SB7 C7 C3 C2 120.000 3.000
SB7 C7 C3 C4 120.000 3.000
SB7 C2 C3 C4 120.000 3.000
SB7 C3 C2 H2 120.000 3.000
SB7 C3 C2 C1 120.000 3.000
SB7 H2 C2 C1 120.000 3.000
SB7 C3 C4 H4 120.000 3.000
SB7 C3 C4 C5 120.000 3.000
SB7 H4 C4 C5 120.000 3.000
SB7 C4 C5 H5 120.000 3.000
SB7 C4 C5 C6 120.000 3.000
SB7 H5 C5 C6 120.000 3.000
SB7 C5 C6 H6 120.000 3.000
SB7 C5 C6 C1 120.000 3.000
SB7 H6 C6 C1 120.000 3.000
SB7 C6 C1 H1 120.000 3.000
SB7 C6 C1 C2 120.000 3.000
SB7 H1 C1 C2 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
SB7 var_1 H25 O25 C24 N14 179.999 20.000 1
SB7 var_2 O25 C24 N14 C11 -70.039 20.000 1
SB7 var_3 C24 N14 O22 H22 179.932 20.000 1
SB7 var_4 C24 N14 C11 C8 175.038 20.000 1
SB7 var_5 N14 C11 C8 C7 -179.969 20.000 3
SB7 var_6 C11 C8 C7 C3 179.973 20.000 3
SB7 var_7 C8 C7 C3 C4 90.009 20.000 2
SB7 CONST_1 C7 C3 C2 C1 180.000 0.000 0
SB7 CONST_2 C7 C3 C4 C5 180.000 0.000 0
SB7 CONST_3 C3 C4 C5 C6 0.000 0.000 0
SB7 CONST_4 C4 C5 C6 C1 0.000 0.000 0
SB7 CONST_5 C5 C6 C1 C2 0.000 0.000 0
SB7 CONST_6 C6 C1 C2 C3 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
SB7 chir_01 N14 C11 O22 C24 positiv
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
SB7 plan-1 C1 0.020
SB7 plan-1 C2 0.020
SB7 plan-1 C6 0.020
SB7 plan-1 H1 0.020
SB7 plan-1 C3 0.020
SB7 plan-1 C4 0.020
SB7 plan-1 C5 0.020
SB7 plan-1 H2 0.020
SB7 plan-1 C7 0.020
SB7 plan-1 H4 0.020
SB7 plan-1 H5 0.020
SB7 plan-1 H6 0.020
# ------------------------------------------------------
|
