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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
7BD 7BD '3-[(9H-fluoren-9-ylideneamino)oxy]pr' non-polymer 32 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_7BD
#
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
7BD O20 O OC -0.500 0.000 0.000 0.000
7BD C18 C C 0.000 -0.353 1.200 -0.002
7BD O19 O OC -0.500 0.511 2.105 -0.003
7BD C17 C CH2 0.000 -1.817 1.557 -0.003
7BD H17 H H 0.000 -2.049 2.142 -0.895
7BD H17A H H 0.000 -2.048 2.145 0.888
7BD C16 C CH2 0.000 -2.652 0.275 0.000
7BD H16 H H 0.000 -2.419 -0.310 0.892
7BD H16A H H 0.000 -2.419 -0.313 -0.890
7BD O15 O O2 0.000 -4.042 0.613 -0.001
7BD N14 N N 0.000 -4.907 -0.509 0.001
7BD C2 C CR5 0.000 -6.196 -0.336 0.001
7BD C3 C CR56 0.000 -6.912 0.963 0.000
7BD C7 C CR16 0.000 -6.463 2.279 -0.001
7BD H7 H H 0.000 -5.401 2.489 -0.002
7BD C8 C CR16 0.000 -7.374 3.318 -0.002
7BD H8 H H 0.000 -7.024 4.343 -0.004
7BD C9 C CR16 0.000 -8.734 3.053 -0.001
7BD H9 H H 0.000 -9.441 3.874 0.000
7BD C6 C CR16 0.000 -9.194 1.752 0.001
7BD H6 H H 0.000 -10.259 1.554 0.001
7BD C4 C CR56 0.000 -8.289 0.693 0.001
7BD C5 C CR56 0.000 -8.487 -0.775 0.003
7BD C10 C CR16 0.000 -9.639 -1.558 0.004
7BD H10 H H 0.000 -10.614 -1.087 0.004
7BD C13 C CR16 0.000 -9.537 -2.935 0.005
7BD H13 H H 0.000 -10.436 -3.540 0.015
7BD C12 C CR16 0.000 -8.297 -3.548 -0.006
7BD H12 H H 0.000 -8.230 -4.629 -0.019
7BD C11 C CR16 0.000 -7.144 -2.787 -0.002
7BD H11 H H 0.000 -6.175 -3.270 -0.001
7BD C1 C CR56 0.000 -7.229 -1.399 0.002
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
7BD O20 n/a C18 START
7BD C18 O20 C17 .
7BD O19 C18 . .
7BD C17 C18 C16 .
7BD H17 C17 . .
7BD H17A C17 . .
7BD C16 C17 O15 .
7BD H16 C16 . .
7BD H16A C16 . .
7BD O15 C16 N14 .
7BD N14 O15 C2 .
7BD C2 N14 C3 .
7BD C3 C2 C7 .
7BD C7 C3 C8 .
7BD H7 C7 . .
7BD C8 C7 C9 .
7BD H8 C8 . .
7BD C9 C8 C6 .
7BD H9 C9 . .
7BD C6 C9 C4 .
7BD H6 C6 . .
7BD C4 C6 C5 .
7BD C5 C4 C10 .
7BD C10 C5 C13 .
7BD H10 C10 . .
7BD C13 C10 C12 .
7BD H13 C13 . .
7BD C12 C13 C11 .
7BD H12 C12 . .
7BD C11 C12 C1 .
7BD H11 C11 . .
7BD C1 C11 . END
7BD C1 C2 . ADD
7BD C1 C5 . ADD
7BD C3 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
7BD C1 C5 double 1.490 0.020
7BD C1 C2 single 1.490 0.020
7BD C3 C2 single 1.490 0.020
7BD C3 C4 double 1.490 0.020
7BD C4 C6 single 1.390 0.020
7BD C5 C4 single 1.490 0.020
7BD C10 C5 single 1.390 0.020
7BD H6 C6 single 1.083 0.020
7BD H10 C10 single 1.083 0.020
7BD C1 C11 single 1.390 0.020
7BD C11 C12 double 1.390 0.020
7BD H11 C11 single 1.083 0.020
7BD C12 C13 single 1.390 0.020
7BD H12 C12 single 1.083 0.020
7BD C13 C10 double 1.390 0.020
7BD H13 C13 single 1.083 0.020
7BD O15 C16 single 1.426 0.020
7BD H16 C16 single 1.092 0.020
7BD H16A C16 single 1.092 0.020
7BD C16 C17 single 1.524 0.020
7BD H17 C17 single 1.092 0.020
7BD H17A C17 single 1.092 0.020
7BD C17 C18 single 1.510 0.020
7BD C7 C3 single 1.390 0.020
7BD C8 C7 double 1.390 0.020
7BD H7 C7 single 1.083 0.020
7BD C9 C8 single 1.390 0.020
7BD H8 C8 single 1.083 0.020
7BD C6 C9 double 1.390 0.020
7BD H9 C9 single 1.083 0.020
7BD C2 N14 double 1.365 0.020
7BD N14 O15 single 1.255 0.020
7BD O19 C18 deloc 1.250 0.020
7BD C18 O20 deloc 1.250 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
7BD O20 C18 O19 123.000 3.000
7BD O20 C18 C17 118.500 3.000
7BD O19 C18 C17 118.500 3.000
7BD C18 C17 H17 109.470 3.000
7BD C18 C17 H17A 109.470 3.000
7BD C18 C17 C16 109.470 3.000
7BD H17 C17 H17A 107.900 3.000
7BD H17 C17 C16 109.470 3.000
7BD H17A C17 C16 109.470 3.000
7BD C17 C16 H16 109.470 3.000
7BD C17 C16 H16A 109.470 3.000
7BD C17 C16 O15 109.470 3.000
7BD H16 C16 H16A 107.900 3.000
7BD H16 C16 O15 109.470 3.000
7BD H16A C16 O15 109.470 3.000
7BD C16 O15 N14 120.000 3.000
7BD O15 N14 C2 120.000 3.000
7BD N14 C2 C3 108.000 3.000
7BD N14 C2 C1 108.000 3.000
7BD C3 C2 C1 108.000 3.000
7BD C2 C3 C7 126.000 3.000
7BD C2 C3 C4 108.000 3.000
7BD C7 C3 C4 120.000 3.000
7BD C3 C7 H7 120.000 3.000
7BD C3 C7 C8 120.000 3.000
7BD H7 C7 C8 120.000 3.000
7BD C7 C8 H8 120.000 3.000
7BD C7 C8 C9 120.000 3.000
7BD H8 C8 C9 120.000 3.000
7BD C8 C9 H9 120.000 3.000
7BD C8 C9 C6 120.000 3.000
7BD H9 C9 C6 120.000 3.000
7BD C9 C6 H6 120.000 3.000
7BD C9 C6 C4 120.000 3.000
7BD H6 C6 C4 120.000 3.000
7BD C6 C4 C5 120.000 3.000
7BD C6 C4 C3 120.000 3.000
7BD C5 C4 C3 120.000 3.000
7BD C4 C5 C10 120.000 3.000
7BD C4 C5 C1 120.000 3.000
7BD C10 C5 C1 120.000 3.000
7BD C5 C10 H10 120.000 3.000
7BD C5 C10 C13 120.000 3.000
7BD H10 C10 C13 120.000 3.000
7BD C10 C13 H13 120.000 3.000
7BD C10 C13 C12 120.000 3.000
7BD H13 C13 C12 120.000 3.000
7BD C13 C12 H12 120.000 3.000
7BD C13 C12 C11 120.000 3.000
7BD H12 C12 C11 120.000 3.000
7BD C12 C11 H11 120.000 3.000
7BD C12 C11 C1 120.000 3.000
7BD H11 C11 C1 120.000 3.000
7BD C11 C1 C2 126.000 3.000
7BD C11 C1 C5 120.000 3.000
7BD C2 C1 C5 108.000 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
7BD var_1 O20 C18 C17 C16 0.004 20.000 3
7BD var_2 C18 C17 C16 O15 -179.998 20.000 3
7BD var_3 C17 C16 O15 N14 179.969 20.000 1
7BD var_4 C16 O15 N14 C2 179.962 20.000 1
7BD CONST_1 O15 N14 C2 C3 0.001 0.000 0
7BD CONST_2 N14 C2 C3 C7 0.000 0.000 0
7BD CONST_3 C2 C3 C4 C6 180.000 0.000 0
7BD CONST_4 C2 C3 C7 C8 180.000 0.000 0
7BD CONST_5 C3 C7 C8 C9 0.000 0.000 0
7BD CONST_6 C7 C8 C9 C6 0.000 0.000 0
7BD CONST_7 C8 C9 C6 C4 0.000 0.000 0
7BD CONST_8 C9 C6 C4 C5 180.000 0.000 0
7BD CONST_9 C6 C4 C5 C10 0.000 0.000 0
7BD CONST_10 C4 C5 C10 C13 180.000 0.000 0
7BD CONST_11 C5 C10 C13 C12 0.000 0.000 0
7BD CONST_12 C10 C13 C12 C11 0.000 0.000 0
7BD CONST_13 C13 C12 C11 C1 0.000 0.000 0
7BD CONST_14 C12 C11 C1 C2 180.000 0.000 0
7BD CONST_15 C11 C1 C2 N14 0.000 0.000 0
7BD CONST_16 C11 C1 C5 C4 180.000 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
7BD plan-1 C1 0.020
7BD plan-1 C2 0.020
7BD plan-1 C5 0.020
7BD plan-1 C11 0.020
7BD plan-1 C10 0.020
7BD plan-1 C12 0.020
7BD plan-1 C13 0.020
7BD plan-1 C3 0.020
7BD plan-1 N14 0.020
7BD plan-1 C4 0.020
7BD plan-1 C7 0.020
7BD plan-1 C6 0.020
7BD plan-1 C8 0.020
7BD plan-1 C9 0.020
7BD plan-1 H6 0.020
7BD plan-1 H10 0.020
7BD plan-1 H11 0.020
7BD plan-1 H12 0.020
7BD plan-1 H13 0.020
7BD plan-1 H7 0.020
7BD plan-1 H8 0.020
7BD plan-1 H9 0.020
7BD plan-1 O15 0.020
7BD plan-2 C18 0.020
7BD plan-2 C17 0.020
7BD plan-2 O19 0.020
7BD plan-2 O20 0.020
# ------------------------------------------------------
|
