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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
22F 22F '(4-fluorophenyl)(pyridin-4-yl)methan' non-polymer 23 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_22F
#
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
22F O8 O O 0.000 0.000 0.000 0.000
22F C7 C C 0.000 -1.068 0.581 -0.016
22F C9 C CR6 0.000 -2.327 -0.190 0.023
22F C10 C CR16 0.000 -3.505 0.415 0.471
22F H10 H H 0.000 -3.497 1.450 0.790
22F C11 C CR16 0.000 -4.677 -0.309 0.505
22F H11 H H 0.000 -5.590 0.158 0.852
22F C14 C CR16 0.000 -2.344 -1.528 -0.383
22F H14 H H 0.000 -1.433 -2.002 -0.726
22F C13 C CR16 0.000 -3.522 -2.241 -0.345
22F H13 H H 0.000 -3.537 -3.277 -0.659
22F C12 C CR6 0.000 -4.689 -1.634 0.095
22F F15 F F 0.000 -5.842 -2.339 0.129
22F C1 C CR6 0.000 -1.106 2.059 -0.074
22F C2 C CR16 0.000 -2.239 2.731 -0.547
22F H2 H H 0.000 -3.106 2.177 -0.884
22F C3 C CR16 0.000 -2.234 4.112 -0.579
22F H3 H H 0.000 -3.108 4.642 -0.936
22F N4 N NRD6 0.000 -1.177 4.794 -0.182
22F C5 C CR16 0.000 -0.088 4.201 0.265
22F H5 H H 0.000 0.756 4.801 0.580
22F C6 C CR16 0.000 -0.010 2.824 0.337
22F H6 H H 0.000 0.888 2.343 0.707
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
22F O8 n/a C7 START
22F C7 O8 C1 .
22F C9 C7 C14 .
22F C10 C9 C11 .
22F H10 C10 . .
22F C11 C10 H11 .
22F H11 C11 . .
22F C14 C9 C13 .
22F H14 C14 . .
22F C13 C14 C12 .
22F H13 C13 . .
22F C12 C13 F15 .
22F F15 C12 . .
22F C1 C7 C2 .
22F C2 C1 C3 .
22F H2 C2 . .
22F C3 C2 N4 .
22F H3 C3 . .
22F N4 C3 C5 .
22F C5 N4 C6 .
22F H5 C5 . .
22F C6 C5 H6 .
22F H6 C6 . END
22F C12 C11 . ADD
22F C1 C6 . 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
22F F15 C12 single 1.345 0.020
22F C12 C11 double 1.390 0.020
22F C12 C13 single 1.390 0.020
22F C11 C10 single 1.390 0.020
22F H11 C11 single 1.083 0.020
22F C10 C9 double 1.390 0.020
22F H10 C10 single 1.083 0.020
22F C13 C14 double 1.390 0.020
22F H13 C13 single 1.083 0.020
22F C14 C9 single 1.390 0.020
22F H14 C14 single 1.083 0.020
22F C9 C7 single 1.500 0.020
22F C1 C7 single 1.500 0.020
22F C7 O8 double 1.220 0.020
22F C2 C1 double 1.390 0.020
22F C1 C6 single 1.390 0.020
22F C6 C5 double 1.390 0.020
22F H6 C6 single 1.083 0.020
22F C5 N4 single 1.337 0.020
22F H5 C5 single 1.083 0.020
22F N4 C3 double 1.337 0.020
22F C3 C2 single 1.390 0.020
22F H3 C3 single 1.083 0.020
22F H2 C2 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
22F O8 C7 C9 120.500 3.000
22F O8 C7 C1 120.500 3.000
22F C9 C7 C1 120.000 3.000
22F C7 C9 C10 120.000 3.000
22F C7 C9 C14 120.000 3.000
22F C10 C9 C14 120.000 3.000
22F C9 C10 H10 120.000 3.000
22F C9 C10 C11 120.000 3.000
22F H10 C10 C11 120.000 3.000
22F C10 C11 H11 120.000 3.000
22F C10 C11 C12 120.000 3.000
22F H11 C11 C12 120.000 3.000
22F C9 C14 H14 120.000 3.000
22F C9 C14 C13 120.000 3.000
22F H14 C14 C13 120.000 3.000
22F C14 C13 H13 120.000 3.000
22F C14 C13 C12 120.000 3.000
22F H13 C13 C12 120.000 3.000
22F C13 C12 F15 120.000 3.000
22F C13 C12 C11 120.000 3.000
22F F15 C12 C11 120.000 3.000
22F C7 C1 C2 120.000 3.000
22F C7 C1 C6 120.000 3.000
22F C2 C1 C6 120.000 3.000
22F C1 C2 H2 120.000 3.000
22F C1 C2 C3 120.000 3.000
22F H2 C2 C3 120.000 3.000
22F C2 C3 H3 120.000 3.000
22F C2 C3 N4 120.000 3.000
22F H3 C3 N4 120.000 3.000
22F C3 N4 C5 120.000 3.000
22F N4 C5 H5 120.000 3.000
22F N4 C5 C6 120.000 3.000
22F H5 C5 C6 120.000 3.000
22F C5 C6 H6 120.000 3.000
22F C5 C6 C1 120.000 3.000
22F H6 C6 C1 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
22F var_1 O8 C7 C9 C14 -22.255 20.000 1
22F CONST_1 C7 C9 C10 C11 180.000 0.000 0
22F CONST_2 C9 C10 C11 C12 0.000 0.000 0
22F CONST_3 C7 C9 C14 C13 180.000 0.000 0
22F CONST_4 C9 C14 C13 C12 0.000 0.000 0
22F CONST_5 C14 C13 C12 F15 180.000 0.000 0
22F CONST_6 C13 C12 C11 C10 0.000 0.000 0
22F var_2 O8 C7 C1 C2 157.774 20.000 1
22F CONST_7 C7 C1 C6 C5 180.000 0.000 0
22F CONST_8 C7 C1 C2 C3 180.000 0.000 0
22F CONST_9 C1 C2 C3 N4 0.000 0.000 0
22F CONST_10 C2 C3 N4 C5 0.000 0.000 0
22F CONST_11 C3 N4 C5 C6 0.000 0.000 0
22F CONST_12 N4 C5 C6 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
22F plan-1 C12 0.020
22F plan-1 F15 0.020
22F plan-1 C11 0.020
22F plan-1 C13 0.020
22F plan-1 C10 0.020
22F plan-1 C14 0.020
22F plan-1 C9 0.020
22F plan-1 H11 0.020
22F plan-1 H10 0.020
22F plan-1 H13 0.020
22F plan-1 H14 0.020
22F plan-1 C7 0.020
22F plan-2 C7 0.020
22F plan-2 C9 0.020
22F plan-2 O8 0.020
22F plan-2 C1 0.020
22F plan-3 C1 0.020
22F plan-3 C7 0.020
22F plan-3 C6 0.020
22F plan-3 C2 0.020
22F plan-3 C5 0.020
22F plan-3 N4 0.020
22F plan-3 C3 0.020
22F plan-3 H6 0.020
22F plan-3 H5 0.020
22F plan-3 H3 0.020
22F plan-3 H2 0.020
# ------------------------------------------------------
|
