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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
SCW SCW '3-bromo-6-phenyl-N-(pyrimidin-5-ylme' non-polymer 38 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SCW
#
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
SCW BR24 BR BR 0.000 0.000 0.000 0.000
SCW C01 C CR5 0.000 -1.795 0.594 -0.001
SCW C05 C CR15 0.000 -2.217 1.878 -0.002
SCW H05 H H 0.000 -1.578 2.753 0.001
SCW N04 N NRD5 0.000 -3.551 1.889 -0.006
SCW C03 C CR56 0.000 -3.996 0.640 0.001
SCW C09 C CR6 0.000 -5.304 0.098 0.006
SCW C08 C CR16 0.000 -5.466 -1.256 0.013
SCW H08 H H 0.000 -6.460 -1.686 0.015
SCW C07 C CR6 0.000 -4.328 -2.095 0.016
SCW C11 C CR6 0.000 -4.495 -3.570 0.024
SCW C23 C CR16 0.000 -5.086 -4.213 -1.061
SCW H23 H H 0.000 -5.430 -3.637 -1.911
SCW C22 C CR16 0.000 -5.231 -5.585 -1.052
SCW H22 H H 0.000 -5.681 -6.087 -1.900
SCW C21 C CR16 0.000 -4.805 -6.321 0.039
SCW H21 H H 0.000 -4.926 -7.398 0.045
SCW C20 C CR16 0.000 -4.223 -5.687 1.122
SCW H20 H H 0.000 -3.889 -6.268 1.973
SCW C19 C CR16 0.000 -4.066 -4.316 1.120
SCW H19 H H 0.000 -3.611 -3.821 1.969
SCW C06 C CR16 0.000 -3.081 -1.553 0.012
SCW H06 H H 0.000 -2.214 -2.202 0.015
SCW N02 N NR56 0.000 -2.911 -0.197 0.005
SCW N10 N NH1 0.000 -6.417 0.941 0.003
SCW HN10 H H 0.000 -6.291 1.943 -0.002
SCW C12 C CH2 0.000 -7.768 0.372 0.007
SCW H121 H H 0.000 -7.901 -0.240 0.902
SCW H122 H H 0.000 -7.903 -0.249 -0.881
SCW C13 C CR6 0.000 -8.782 1.486 0.003
SCW C18 C CR16 0.000 -9.262 2.013 1.192
SCW H18 H H 0.000 -8.917 1.627 2.143
SCW N17 N NRD6 0.000 -10.149 2.995 1.148
SCW C16 C CR16 0.000 -10.582 3.464 -0.005
SCW H16 H H 0.000 -11.311 4.264 -0.008
SCW N15 N NRD6 0.000 -10.151 2.983 -1.154
SCW C14 C CR16 0.000 -9.262 2.005 -1.189
SCW H14 H H 0.000 -8.913 1.615 -2.137
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
SCW BR24 n/a C01 START
SCW C01 BR24 C05 .
SCW C05 C01 N04 .
SCW H05 C05 . .
SCW N04 C05 C03 .
SCW C03 N04 C09 .
SCW C09 C03 N10 .
SCW C08 C09 C07 .
SCW H08 C08 . .
SCW C07 C08 C06 .
SCW C11 C07 C23 .
SCW C23 C11 C22 .
SCW H23 C23 . .
SCW C22 C23 C21 .
SCW H22 C22 . .
SCW C21 C22 C20 .
SCW H21 C21 . .
SCW C20 C21 C19 .
SCW H20 C20 . .
SCW C19 C20 H19 .
SCW H19 C19 . .
SCW C06 C07 N02 .
SCW H06 C06 . .
SCW N02 C06 . .
SCW N10 C09 C12 .
SCW HN10 N10 . .
SCW C12 N10 C13 .
SCW H121 C12 . .
SCW H122 C12 . .
SCW C13 C12 C18 .
SCW C18 C13 N17 .
SCW H18 C18 . .
SCW N17 C18 C16 .
SCW C16 N17 N15 .
SCW H16 C16 . .
SCW N15 C16 C14 .
SCW C14 N15 H14 .
SCW H14 C14 . END
SCW C01 N02 . ADD
SCW N02 C03 . ADD
SCW C11 C19 . ADD
SCW 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
SCW C16 N17 double 1.337 0.020
SCW N17 C18 single 1.337 0.020
SCW N15 C16 single 1.337 0.020
SCW C18 C13 double 1.390 0.020
SCW C14 N15 double 1.337 0.020
SCW C13 C14 single 1.390 0.020
SCW C13 C12 single 1.511 0.020
SCW N04 C05 single 1.350 0.020
SCW C03 N04 double 1.350 0.020
SCW C12 N10 single 1.450 0.020
SCW N10 C09 single 1.350 0.020
SCW C05 C01 double 1.387 0.020
SCW C09 C03 single 1.490 0.020
SCW N02 C03 single 1.337 0.020
SCW C08 C09 double 1.390 0.020
SCW C01 N02 single 1.337 0.020
SCW C01 BR24 single 1.995 0.020
SCW N02 C06 single 1.337 0.020
SCW C07 C08 single 1.390 0.020
SCW C06 C07 double 1.390 0.020
SCW C11 C07 single 1.487 0.020
SCW C23 C11 double 1.390 0.020
SCW C22 C23 single 1.390 0.020
SCW C11 C19 single 1.390 0.020
SCW C21 C22 double 1.390 0.020
SCW C19 C20 double 1.390 0.020
SCW C20 C21 single 1.390 0.020
SCW H05 C05 single 1.083 0.020
SCW H06 C06 single 1.083 0.020
SCW H08 C08 single 1.083 0.020
SCW HN10 N10 single 1.010 0.020
SCW H121 C12 single 1.092 0.020
SCW H122 C12 single 1.092 0.020
SCW H14 C14 single 1.083 0.020
SCW H16 C16 single 1.083 0.020
SCW H18 C18 single 1.083 0.020
SCW H19 C19 single 1.083 0.020
SCW H20 C20 single 1.083 0.020
SCW H21 C21 single 1.083 0.020
SCW H22 C22 single 1.083 0.020
SCW H23 C23 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
SCW BR24 C01 C05 108.000 3.000
SCW BR24 C01 N02 108.000 3.000
SCW C05 C01 N02 108.000 3.000
SCW C01 C05 H05 126.000 3.000
SCW C01 C05 N04 108.000 3.000
SCW H05 C05 N04 126.000 3.000
SCW C05 N04 C03 108.000 3.000
SCW N04 C03 C09 132.000 3.000
SCW N04 C03 N02 108.000 3.000
SCW C09 C03 N02 120.000 3.000
SCW C03 C09 C08 120.000 3.000
SCW C03 C09 N10 120.000 3.000
SCW C08 C09 N10 120.000 3.000
SCW C09 C08 H08 120.000 3.000
SCW C09 C08 C07 120.000 3.000
SCW H08 C08 C07 120.000 3.000
SCW C08 C07 C11 120.000 3.000
SCW C08 C07 C06 120.000 3.000
SCW C11 C07 C06 120.000 3.000
SCW C07 C11 C23 120.000 3.000
SCW C07 C11 C19 120.000 3.000
SCW C23 C11 C19 120.000 3.000
SCW C11 C23 H23 120.000 3.000
SCW C11 C23 C22 120.000 3.000
SCW H23 C23 C22 120.000 3.000
SCW C23 C22 H22 120.000 3.000
SCW C23 C22 C21 120.000 3.000
SCW H22 C22 C21 120.000 3.000
SCW C22 C21 H21 120.000 3.000
SCW C22 C21 C20 120.000 3.000
SCW H21 C21 C20 120.000 3.000
SCW C21 C20 H20 120.000 3.000
SCW C21 C20 C19 120.000 3.000
SCW H20 C20 C19 120.000 3.000
SCW C20 C19 H19 120.000 3.000
SCW C20 C19 C11 120.000 3.000
SCW H19 C19 C11 120.000 3.000
SCW C07 C06 H06 120.000 3.000
SCW C07 C06 N02 120.000 3.000
SCW H06 C06 N02 120.000 3.000
SCW C06 N02 C01 132.000 3.000
SCW C06 N02 C03 120.000 3.000
SCW C01 N02 C03 108.000 3.000
SCW C09 N10 HN10 120.000 3.000
SCW C09 N10 C12 120.000 3.000
SCW HN10 N10 C12 118.500 3.000
SCW N10 C12 H121 109.470 3.000
SCW N10 C12 H122 109.470 3.000
SCW N10 C12 C13 109.500 3.000
SCW H121 C12 H122 107.900 3.000
SCW H121 C12 C13 109.470 3.000
SCW H122 C12 C13 109.470 3.000
SCW C12 C13 C18 120.000 3.000
SCW C12 C13 C14 120.000 3.000
SCW C18 C13 C14 120.000 3.000
SCW C13 C18 H18 120.000 3.000
SCW C13 C18 N17 120.000 3.000
SCW H18 C18 N17 120.000 3.000
SCW C18 N17 C16 120.000 3.000
SCW N17 C16 H16 120.000 3.000
SCW N17 C16 N15 120.000 3.000
SCW H16 C16 N15 120.000 3.000
SCW C16 N15 C14 120.000 3.000
SCW N15 C14 H14 120.000 3.000
SCW N15 C14 C13 120.000 3.000
SCW 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
SCW CONST_1 BR24 C01 N02 C06 0.000 0.000 0
SCW CONST_2 BR24 C01 C05 N04 180.000 0.000 0
SCW CONST_3 C01 C05 N04 C03 0.000 0.000 0
SCW CONST_4 C05 N04 C03 C09 180.000 0.000 0
SCW CONST_5 N04 C03 C09 N10 0.000 0.000 0
SCW CONST_6 C03 C09 C08 C07 0.000 0.000 0
SCW CONST_7 C09 C08 C07 C06 0.000 0.000 0
SCW CONST_8 C08 C07 C11 C23 0.000 0.000 0
SCW CONST_9 C07 C11 C19 C20 180.000 0.000 0
SCW CONST_10 C07 C11 C23 C22 180.000 0.000 0
SCW CONST_11 C11 C23 C22 C21 0.000 0.000 0
SCW CONST_12 C23 C22 C21 C20 0.000 0.000 0
SCW CONST_13 C22 C21 C20 C19 0.000 0.000 0
SCW CONST_14 C21 C20 C19 C11 0.000 0.000 0
SCW CONST_15 C08 C07 C06 N02 0.000 0.000 0
SCW CONST_16 C07 C06 N02 C01 180.000 0.000 0
SCW CONST_17 C06 N02 C03 N04 180.000 0.000 0
SCW var_1 C03 C09 N10 C12 179.935 20.000 1
SCW var_2 C09 N10 C12 C13 179.991 20.000 3
SCW var_3 N10 C12 C13 C18 -90.249 20.000 2
SCW CONST_18 C12 C13 C14 N15 180.000 0.000 0
SCW CONST_19 C12 C13 C18 N17 180.000 0.000 0
SCW CONST_20 C13 C18 N17 C16 0.000 0.000 0
SCW CONST_21 C18 N17 C16 N15 0.000 0.000 0
SCW CONST_22 N17 C16 N15 C14 0.000 0.000 0
SCW CONST_23 C16 N15 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
SCW plan-1 C01 0.020
SCW plan-1 N02 0.020
SCW plan-1 C05 0.020
SCW plan-1 BR24 0.020
SCW plan-1 N04 0.020
SCW plan-1 C03 0.020
SCW plan-1 C06 0.020
SCW plan-1 C07 0.020
SCW plan-1 C08 0.020
SCW plan-1 C09 0.020
SCW plan-1 H05 0.020
SCW plan-1 H06 0.020
SCW plan-1 C11 0.020
SCW plan-1 H08 0.020
SCW plan-1 N10 0.020
SCW plan-1 HN10 0.020
SCW plan-2 N10 0.020
SCW plan-2 C09 0.020
SCW plan-2 C12 0.020
SCW plan-2 HN10 0.020
SCW plan-3 C11 0.020
SCW plan-3 C07 0.020
SCW plan-3 C19 0.020
SCW plan-3 C23 0.020
SCW plan-3 C20 0.020
SCW plan-3 C21 0.020
SCW plan-3 C22 0.020
SCW plan-3 H19 0.020
SCW plan-3 H20 0.020
SCW plan-3 H21 0.020
SCW plan-3 H22 0.020
SCW plan-3 H23 0.020
SCW plan-4 C13 0.020
SCW plan-4 C12 0.020
SCW plan-4 C14 0.020
SCW plan-4 C18 0.020
SCW plan-4 N15 0.020
SCW plan-4 C16 0.020
SCW plan-4 N17 0.020
SCW plan-4 H14 0.020
SCW plan-4 H16 0.020
SCW plan-4 H18 0.020
# ------------------------------------------------------
|
