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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
SCF SCF '5-(2-fluorophenyl)-N-(pyridin-4-ylme' non-polymer 38 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SCF
#
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
SCF F24 F F 0.000 0.000 0.000 0.000
SCF C23 C CR6 0.000 -0.530 -1.242 0.000
SCF C22 C CR16 0.000 0.299 -2.349 0.006
SCF H22 H H 0.000 1.374 -2.220 0.015
SCF C21 C CR16 0.000 -0.245 -3.621 0.000
SCF H21 H H 0.000 0.408 -4.486 0.000
SCF C20 C CR16 0.000 -1.616 -3.795 -0.006
SCF H20 H H 0.000 -2.034 -4.794 -0.010
SCF C19 C CR16 0.000 -2.455 -2.699 -0.006
SCF H19 H H 0.000 -3.529 -2.837 -0.010
SCF C11 C CR6 0.000 -1.916 -1.412 0.000
SCF C07 C CR6 0.000 -2.811 -0.231 -0.001
SCF N06 N NRD6 0.000 -2.295 0.988 -0.001
SCF C02 C CR56 0.000 -3.085 2.068 -0.001
SCF C08 C CR16 0.000 -4.206 -0.408 -0.001
SCF H08 H H 0.000 -4.631 -1.404 -0.002
SCF C09 C CR6 0.000 -5.018 0.690 -0.001
SCF N03 N NR56 0.000 -4.450 1.939 -0.001
SCF N04 N NRD5 0.000 -5.000 3.225 -0.002
SCF C05 C CR15 0.000 -4.024 4.104 0.003
SCF H05 H H 0.000 -4.147 5.180 0.010
SCF C01 C CR15 0.000 -2.810 3.430 -0.002
SCF H01 H H 0.000 -1.827 3.884 -0.007
SCF N10 N NH1 0.000 -6.390 0.545 0.000
SCF HN10 H H 0.000 -6.984 1.362 0.001
SCF C12 C CH2 0.000 -6.985 -0.793 0.000
SCF H121 H H 0.000 -6.661 -1.335 0.891
SCF H122 H H 0.000 -6.662 -1.335 -0.891
SCF C13 C CR6 0.000 -8.487 -0.675 0.000
SCF C18 C CR16 0.000 -9.195 -0.625 1.192
SCF H18 H H 0.000 -8.675 -0.674 2.140
SCF C17 C CR16 0.000 -10.571 -0.511 1.154
SCF H17 H H 0.000 -11.130 -0.463 2.080
SCF N16 N NRD6 0.000 -11.212 -0.461 0.002
SCF C15 C CR16 0.000 -10.573 -0.511 -1.150
SCF H15 H H 0.000 -11.133 -0.466 -2.076
SCF C14 C CR16 0.000 -9.196 -0.620 -1.190
SCF H14 H H 0.000 -8.676 -0.661 -2.140
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
SCF F24 n/a C23 START
SCF C23 F24 C11 .
SCF C22 C23 C21 .
SCF H22 C22 . .
SCF C21 C22 C20 .
SCF H21 C21 . .
SCF C20 C21 C19 .
SCF H20 C20 . .
SCF C19 C20 H19 .
SCF H19 C19 . .
SCF C11 C23 C07 .
SCF C07 C11 C08 .
SCF N06 C07 C02 .
SCF C02 N06 . .
SCF C08 C07 C09 .
SCF H08 C08 . .
SCF C09 C08 N10 .
SCF N03 C09 N04 .
SCF N04 N03 C05 .
SCF C05 N04 C01 .
SCF H05 C05 . .
SCF C01 C05 H01 .
SCF H01 C01 . .
SCF N10 C09 C12 .
SCF HN10 N10 . .
SCF C12 N10 C13 .
SCF H121 C12 . .
SCF H122 C12 . .
SCF C13 C12 C18 .
SCF C18 C13 C17 .
SCF H18 C18 . .
SCF C17 C18 N16 .
SCF H17 C17 . .
SCF N16 C17 C15 .
SCF C15 N16 C14 .
SCF H15 C15 . .
SCF C14 C15 H14 .
SCF H14 C14 . END
SCF C01 C02 . ADD
SCF C02 N03 . ADD
SCF C11 C19 . ADD
SCF C13 C14 . 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
SCF N16 C17 double 1.337 0.020
SCF C17 C18 single 1.390 0.020
SCF C15 N16 single 1.337 0.020
SCF C18 C13 double 1.390 0.020
SCF C14 C15 double 1.390 0.020
SCF C13 C14 single 1.390 0.020
SCF C13 C12 single 1.511 0.020
SCF C12 N10 single 1.450 0.020
SCF N10 C09 single 1.350 0.020
SCF C05 N04 double 1.350 0.020
SCF N04 N03 single 1.402 0.020
SCF C01 C05 single 1.380 0.020
SCF N03 C09 single 1.337 0.020
SCF C02 N03 single 1.337 0.020
SCF C09 C08 double 1.390 0.020
SCF C01 C02 double 1.440 0.020
SCF C08 C07 single 1.390 0.020
SCF C02 N06 single 1.355 0.020
SCF N06 C07 double 1.350 0.020
SCF C07 C11 single 1.487 0.020
SCF C11 C19 double 1.390 0.020
SCF C19 C20 single 1.390 0.020
SCF C11 C23 single 1.487 0.020
SCF C20 C21 double 1.390 0.020
SCF C23 F24 single 1.345 0.020
SCF C22 C23 double 1.390 0.020
SCF C21 C22 single 1.390 0.020
SCF H01 C01 single 1.083 0.020
SCF H05 C05 single 1.083 0.020
SCF H08 C08 single 1.083 0.020
SCF HN10 N10 single 1.010 0.020
SCF H121 C12 single 1.092 0.020
SCF H122 C12 single 1.092 0.020
SCF H14 C14 single 1.083 0.020
SCF H15 C15 single 1.083 0.020
SCF H17 C17 single 1.083 0.020
SCF H18 C18 single 1.083 0.020
SCF H19 C19 single 1.083 0.020
SCF H20 C20 single 1.083 0.020
SCF H21 C21 single 1.083 0.020
SCF H22 C22 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
SCF F24 C23 C22 120.000 3.000
SCF F24 C23 C11 120.000 3.000
SCF C22 C23 C11 120.000 3.000
SCF C23 C22 H22 120.000 3.000
SCF C23 C22 C21 120.000 3.000
SCF H22 C22 C21 120.000 3.000
SCF C22 C21 H21 120.000 3.000
SCF C22 C21 C20 120.000 3.000
SCF H21 C21 C20 120.000 3.000
SCF C21 C20 H20 120.000 3.000
SCF C21 C20 C19 120.000 3.000
SCF H20 C20 C19 120.000 3.000
SCF C20 C19 H19 120.000 3.000
SCF C20 C19 C11 120.000 3.000
SCF H19 C19 C11 120.000 3.000
SCF C23 C11 C07 120.000 3.000
SCF C23 C11 C19 120.000 3.000
SCF C07 C11 C19 120.000 3.000
SCF C11 C07 N06 120.000 3.000
SCF C11 C07 C08 120.000 3.000
SCF N06 C07 C08 120.000 3.000
SCF C07 N06 C02 120.000 3.000
SCF N06 C02 C01 120.000 3.000
SCF N06 C02 N03 120.000 3.000
SCF C01 C02 N03 108.000 3.000
SCF C07 C08 H08 120.000 3.000
SCF C07 C08 C09 120.000 3.000
SCF H08 C08 C09 120.000 3.000
SCF C08 C09 N03 120.000 3.000
SCF C08 C09 N10 120.000 3.000
SCF N03 C09 N10 120.000 3.000
SCF C09 N03 N04 120.000 3.000
SCF C09 N03 C02 120.000 3.000
SCF N04 N03 C02 120.000 3.000
SCF N03 N04 C05 108.000 3.000
SCF N04 C05 H05 126.000 3.000
SCF N04 C05 C01 108.000 3.000
SCF H05 C05 C01 126.000 3.000
SCF C05 C01 H01 126.000 3.000
SCF C05 C01 C02 108.000 3.000
SCF H01 C01 C02 108.000 3.000
SCF C09 N10 HN10 120.000 3.000
SCF C09 N10 C12 120.000 3.000
SCF HN10 N10 C12 118.500 3.000
SCF N10 C12 H121 109.470 3.000
SCF N10 C12 H122 109.470 3.000
SCF N10 C12 C13 109.500 3.000
SCF H121 C12 H122 107.900 3.000
SCF H121 C12 C13 109.470 3.000
SCF H122 C12 C13 109.470 3.000
SCF C12 C13 C18 120.000 3.000
SCF C12 C13 C14 120.000 3.000
SCF C18 C13 C14 120.000 3.000
SCF C13 C18 H18 120.000 3.000
SCF C13 C18 C17 120.000 3.000
SCF H18 C18 C17 120.000 3.000
SCF C18 C17 H17 120.000 3.000
SCF C18 C17 N16 120.000 3.000
SCF H17 C17 N16 120.000 3.000
SCF C17 N16 C15 120.000 3.000
SCF N16 C15 H15 120.000 3.000
SCF N16 C15 C14 120.000 3.000
SCF H15 C15 C14 120.000 3.000
SCF C15 C14 H14 120.000 3.000
SCF C15 C14 C13 120.000 3.000
SCF H14 C14 C13 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
SCF CONST_1 F24 C23 C22 C21 180.000 0.000 0
SCF CONST_2 C23 C22 C21 C20 0.000 0.000 0
SCF CONST_3 C22 C21 C20 C19 0.000 0.000 0
SCF CONST_4 C21 C20 C19 C11 0.000 0.000 0
SCF CONST_5 F24 C23 C11 C07 0.000 0.000 0
SCF CONST_6 C23 C11 C19 C20 0.000 0.000 0
SCF CONST_7 C23 C11 C07 C08 180.000 0.000 0
SCF CONST_8 C11 C07 N06 C02 180.000 0.000 0
SCF CONST_9 C07 N06 C02 C01 180.000 0.000 0
SCF CONST_10 N06 C02 N03 C09 0.000 0.000 0
SCF CONST_11 C11 C07 C08 C09 180.000 0.000 0
SCF CONST_12 C07 C08 C09 N10 180.000 0.000 0
SCF CONST_13 C08 C09 N03 N04 180.000 0.000 0
SCF CONST_14 C09 N03 N04 C05 180.000 0.000 0
SCF CONST_15 N03 N04 C05 C01 0.000 0.000 0
SCF CONST_16 N04 C05 C01 C02 0.000 0.000 0
SCF CONST_17 C05 C01 C02 N06 180.000 0.000 0
SCF var_1 C08 C09 N10 C12 -0.048 20.000 1
SCF var_2 C09 N10 C12 C13 -179.952 20.000 3
SCF var_3 N10 C12 C13 C18 -90.249 20.000 2
SCF CONST_18 C12 C13 C14 C15 180.000 0.000 0
SCF CONST_19 C12 C13 C18 C17 180.000 0.000 0
SCF CONST_20 C13 C18 C17 N16 0.000 0.000 0
SCF CONST_21 C18 C17 N16 C15 0.000 0.000 0
SCF CONST_22 C17 N16 C15 C14 0.000 0.000 0
SCF CONST_23 N16 C15 C14 C13 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
SCF plan-1 C01 0.020
SCF plan-1 C02 0.020
SCF plan-1 C05 0.020
SCF plan-1 H01 0.020
SCF plan-1 N04 0.020
SCF plan-1 N03 0.020
SCF plan-1 N06 0.020
SCF plan-1 C07 0.020
SCF plan-1 C08 0.020
SCF plan-1 C09 0.020
SCF plan-1 H05 0.020
SCF plan-1 C11 0.020
SCF plan-1 H08 0.020
SCF plan-1 N10 0.020
SCF plan-1 HN10 0.020
SCF plan-2 N10 0.020
SCF plan-2 C09 0.020
SCF plan-2 C12 0.020
SCF plan-2 HN10 0.020
SCF plan-3 C11 0.020
SCF plan-3 C07 0.020
SCF plan-3 C19 0.020
SCF plan-3 C23 0.020
SCF plan-3 C20 0.020
SCF plan-3 C21 0.020
SCF plan-3 C22 0.020
SCF plan-3 H19 0.020
SCF plan-3 H20 0.020
SCF plan-3 H21 0.020
SCF plan-3 H22 0.020
SCF plan-3 F24 0.020
SCF plan-4 C13 0.020
SCF plan-4 C12 0.020
SCF plan-4 C14 0.020
SCF plan-4 C18 0.020
SCF plan-4 C15 0.020
SCF plan-4 N16 0.020
SCF plan-4 C17 0.020
SCF plan-4 H14 0.020
SCF plan-4 H15 0.020
SCF plan-4 H17 0.020
SCF plan-4 H18 0.020
# ------------------------------------------------------
|
