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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
SCJ SCJ '3-bromo-5-phenyl-N-(pyridin-3-ylmeth' non-polymer 38 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SCJ
#
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
SCJ BR24 BR BR 0.000 0.000 0.000 0.000
SCJ C01 C CR5 0.000 -1.795 0.596 0.002
SCJ C05 C CR15 0.000 -2.220 1.917 0.009
SCJ H05 H H 0.000 -1.574 2.786 0.017
SCJ N04 N NRD5 0.000 -3.534 1.942 0.006
SCJ N03 N NR56 0.000 -4.012 0.628 0.006
SCJ C09 C CR6 0.000 -5.280 0.104 0.007
SCJ C08 C CR16 0.000 -5.438 -1.252 0.005
SCJ H08 H H 0.000 -6.430 -1.687 0.006
SCJ C07 C CR6 0.000 -4.299 -2.077 0.003
SCJ C11 C CR6 0.000 -4.453 -3.551 0.001
SCJ C23 C CR16 0.000 -5.726 -4.121 0.008
SCJ H23 H H 0.000 -6.604 -3.488 0.018
SCJ C22 C CR16 0.000 -5.863 -5.494 0.001
SCJ H22 H H 0.000 -6.851 -5.938 -0.002
SCJ C21 C CR16 0.000 -4.742 -6.305 -0.002
SCJ H21 H H 0.000 -4.855 -7.382 -0.003
SCJ C20 C CR16 0.000 -3.477 -5.744 -0.003
SCJ H20 H H 0.000 -2.603 -6.384 -0.006
SCJ C19 C CR16 0.000 -3.327 -4.373 -0.002
SCJ H19 H H 0.000 -2.336 -3.936 -0.003
SCJ N06 N NRD6 0.000 -3.089 -1.540 0.002
SCJ C02 C CR56 0.000 -2.927 -0.211 0.003
SCJ N10 N NH1 0.000 -6.380 0.936 0.010
SCJ HN10 H H 0.000 -6.256 1.938 0.012
SCJ C12 C CH2 0.000 -7.730 0.366 0.012
SCJ H121 H H 0.000 -7.863 -0.252 0.902
SCJ H122 H H 0.000 -7.866 -0.249 -0.880
SCJ C13 C CR6 0.000 -8.745 1.480 0.015
SCJ C18 C CR16 0.000 -9.221 1.994 1.211
SCJ H18 H H 0.000 -8.874 1.602 2.160
SCJ C17 C CR16 0.000 -10.150 3.021 1.166
SCJ H17 H H 0.000 -10.537 3.452 2.081
SCJ C16 C CR16 0.000 -10.577 3.489 -0.063
SCJ H16 H H 0.000 -11.306 4.289 -0.107
SCJ N15 N NRD6 0.000 -10.108 2.972 -1.181
SCJ C14 C CR16 0.000 -9.219 1.998 -1.176
SCJ H14 H H 0.000 -8.856 1.600 -2.115
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
SCJ BR24 n/a C01 START
SCJ C01 BR24 C05 .
SCJ C05 C01 N04 .
SCJ H05 C05 . .
SCJ N04 C05 N03 .
SCJ N03 N04 C09 .
SCJ C09 N03 N10 .
SCJ C08 C09 C07 .
SCJ H08 C08 . .
SCJ C07 C08 N06 .
SCJ C11 C07 C23 .
SCJ C23 C11 C22 .
SCJ H23 C23 . .
SCJ C22 C23 C21 .
SCJ H22 C22 . .
SCJ C21 C22 C20 .
SCJ H21 C21 . .
SCJ C20 C21 C19 .
SCJ H20 C20 . .
SCJ C19 C20 H19 .
SCJ H19 C19 . .
SCJ N06 C07 C02 .
SCJ C02 N06 . .
SCJ N10 C09 C12 .
SCJ HN10 N10 . .
SCJ C12 N10 C13 .
SCJ H121 C12 . .
SCJ H122 C12 . .
SCJ C13 C12 C18 .
SCJ C18 C13 C17 .
SCJ H18 C18 . .
SCJ C17 C18 C16 .
SCJ H17 C17 . .
SCJ C16 C17 N15 .
SCJ H16 C16 . .
SCJ N15 C16 C14 .
SCJ C14 N15 H14 .
SCJ H14 C14 . END
SCJ C01 C02 . ADD
SCJ C02 N03 . ADD
SCJ C11 C19 . ADD
SCJ 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
SCJ C16 C17 double 1.390 0.020
SCJ C17 C18 single 1.390 0.020
SCJ N15 C16 single 1.337 0.020
SCJ C18 C13 double 1.390 0.020
SCJ C14 N15 double 1.337 0.020
SCJ C13 C14 single 1.390 0.020
SCJ C13 C12 single 1.511 0.020
SCJ N04 C05 double 1.350 0.020
SCJ N03 N04 single 1.402 0.020
SCJ C12 N10 single 1.450 0.020
SCJ N10 C09 single 1.350 0.020
SCJ C05 C01 single 1.387 0.020
SCJ C09 N03 single 1.337 0.020
SCJ C02 N03 single 1.337 0.020
SCJ C08 C09 double 1.390 0.020
SCJ C01 C02 double 1.490 0.020
SCJ C01 BR24 single 1.995 0.020
SCJ C02 N06 single 1.355 0.020
SCJ C07 C08 single 1.390 0.020
SCJ N06 C07 double 1.350 0.020
SCJ C11 C07 single 1.487 0.020
SCJ C23 C11 double 1.390 0.020
SCJ C22 C23 single 1.390 0.020
SCJ C11 C19 single 1.390 0.020
SCJ C21 C22 double 1.390 0.020
SCJ C19 C20 double 1.390 0.020
SCJ C20 C21 single 1.390 0.020
SCJ H05 C05 single 1.083 0.020
SCJ H08 C08 single 1.083 0.020
SCJ HN10 N10 single 1.010 0.020
SCJ H121 C12 single 1.092 0.020
SCJ H122 C12 single 1.092 0.020
SCJ H14 C14 single 1.083 0.020
SCJ H16 C16 single 1.083 0.020
SCJ H17 C17 single 1.083 0.020
SCJ H18 C18 single 1.083 0.020
SCJ H19 C19 single 1.083 0.020
SCJ H20 C20 single 1.083 0.020
SCJ H21 C21 single 1.083 0.020
SCJ H22 C22 single 1.083 0.020
SCJ 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
SCJ BR24 C01 C05 108.000 3.000
SCJ BR24 C01 C02 108.000 3.000
SCJ C05 C01 C02 108.000 3.000
SCJ C01 C05 H05 126.000 3.000
SCJ C01 C05 N04 108.000 3.000
SCJ H05 C05 N04 126.000 3.000
SCJ C05 N04 N03 108.000 3.000
SCJ N04 N03 C09 120.000 3.000
SCJ N04 N03 C02 120.000 3.000
SCJ C09 N03 C02 120.000 3.000
SCJ N03 C09 C08 120.000 3.000
SCJ N03 C09 N10 120.000 3.000
SCJ C08 C09 N10 120.000 3.000
SCJ C09 C08 H08 120.000 3.000
SCJ C09 C08 C07 120.000 3.000
SCJ H08 C08 C07 120.000 3.000
SCJ C08 C07 C11 120.000 3.000
SCJ C08 C07 N06 120.000 3.000
SCJ C11 C07 N06 120.000 3.000
SCJ C07 C11 C23 120.000 3.000
SCJ C07 C11 C19 120.000 3.000
SCJ C23 C11 C19 120.000 3.000
SCJ C11 C23 H23 120.000 3.000
SCJ C11 C23 C22 120.000 3.000
SCJ H23 C23 C22 120.000 3.000
SCJ C23 C22 H22 120.000 3.000
SCJ C23 C22 C21 120.000 3.000
SCJ H22 C22 C21 120.000 3.000
SCJ C22 C21 H21 120.000 3.000
SCJ C22 C21 C20 120.000 3.000
SCJ H21 C21 C20 120.000 3.000
SCJ C21 C20 H20 120.000 3.000
SCJ C21 C20 C19 120.000 3.000
SCJ H20 C20 C19 120.000 3.000
SCJ C20 C19 H19 120.000 3.000
SCJ C20 C19 C11 120.000 3.000
SCJ H19 C19 C11 120.000 3.000
SCJ C07 N06 C02 120.000 3.000
SCJ N06 C02 C01 120.000 3.000
SCJ N06 C02 N03 120.000 3.000
SCJ C01 C02 N03 108.000 3.000
SCJ C09 N10 HN10 120.000 3.000
SCJ C09 N10 C12 120.000 3.000
SCJ HN10 N10 C12 118.500 3.000
SCJ N10 C12 H121 109.470 3.000
SCJ N10 C12 H122 109.470 3.000
SCJ N10 C12 C13 109.500 3.000
SCJ H121 C12 H122 107.900 3.000
SCJ H121 C12 C13 109.470 3.000
SCJ H122 C12 C13 109.470 3.000
SCJ C12 C13 C18 120.000 3.000
SCJ C12 C13 C14 120.000 3.000
SCJ C18 C13 C14 120.000 3.000
SCJ C13 C18 H18 120.000 3.000
SCJ C13 C18 C17 120.000 3.000
SCJ H18 C18 C17 120.000 3.000
SCJ C18 C17 H17 120.000 3.000
SCJ C18 C17 C16 120.000 3.000
SCJ H17 C17 C16 120.000 3.000
SCJ C17 C16 H16 120.000 3.000
SCJ C17 C16 N15 120.000 3.000
SCJ H16 C16 N15 120.000 3.000
SCJ C16 N15 C14 120.000 3.000
SCJ N15 C14 H14 120.000 3.000
SCJ N15 C14 C13 120.000 3.000
SCJ 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
SCJ CONST_1 BR24 C01 C02 N06 0.000 0.000 0
SCJ CONST_2 BR24 C01 C05 N04 180.000 0.000 0
SCJ CONST_3 C01 C05 N04 N03 0.000 0.000 0
SCJ CONST_4 C05 N04 N03 C09 180.000 0.000 0
SCJ CONST_5 N04 N03 C09 N10 0.000 0.000 0
SCJ CONST_6 N03 C09 C08 C07 0.000 0.000 0
SCJ CONST_7 C09 C08 C07 N06 0.000 0.000 0
SCJ CONST_8 C08 C07 C11 C23 0.000 0.000 0
SCJ CONST_9 C07 C11 C19 C20 180.000 0.000 0
SCJ CONST_10 C07 C11 C23 C22 180.000 0.000 0
SCJ CONST_11 C11 C23 C22 C21 0.000 0.000 0
SCJ CONST_12 C23 C22 C21 C20 0.000 0.000 0
SCJ CONST_13 C22 C21 C20 C19 0.000 0.000 0
SCJ CONST_14 C21 C20 C19 C11 0.000 0.000 0
SCJ CONST_15 C08 C07 N06 C02 0.000 0.000 0
SCJ CONST_16 C07 N06 C02 C01 180.000 0.000 0
SCJ CONST_17 N06 C02 N03 N04 180.000 0.000 0
SCJ var_1 N03 C09 N10 C12 179.995 20.000 1
SCJ var_2 C09 N10 C12 C13 -179.987 20.000 3
SCJ var_3 N10 C12 C13 C18 -90.264 20.000 2
SCJ CONST_18 C12 C13 C14 N15 180.000 0.000 0
SCJ CONST_19 C12 C13 C18 C17 180.000 0.000 0
SCJ CONST_20 C13 C18 C17 C16 0.000 0.000 0
SCJ CONST_21 C18 C17 C16 N15 0.000 0.000 0
SCJ CONST_22 C17 C16 N15 C14 0.000 0.000 0
SCJ 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
SCJ plan-1 C01 0.020
SCJ plan-1 C02 0.020
SCJ plan-1 C05 0.020
SCJ plan-1 BR24 0.020
SCJ plan-1 N04 0.020
SCJ plan-1 N03 0.020
SCJ plan-1 N06 0.020
SCJ plan-1 C07 0.020
SCJ plan-1 C08 0.020
SCJ plan-1 C09 0.020
SCJ plan-1 H05 0.020
SCJ plan-1 C11 0.020
SCJ plan-1 H08 0.020
SCJ plan-1 N10 0.020
SCJ plan-1 HN10 0.020
SCJ plan-2 N10 0.020
SCJ plan-2 C09 0.020
SCJ plan-2 C12 0.020
SCJ plan-2 HN10 0.020
SCJ plan-3 C11 0.020
SCJ plan-3 C07 0.020
SCJ plan-3 C19 0.020
SCJ plan-3 C23 0.020
SCJ plan-3 C20 0.020
SCJ plan-3 C21 0.020
SCJ plan-3 C22 0.020
SCJ plan-3 H19 0.020
SCJ plan-3 H20 0.020
SCJ plan-3 H21 0.020
SCJ plan-3 H22 0.020
SCJ plan-3 H23 0.020
SCJ plan-4 C13 0.020
SCJ plan-4 C12 0.020
SCJ plan-4 C14 0.020
SCJ plan-4 C18 0.020
SCJ plan-4 N15 0.020
SCJ plan-4 C16 0.020
SCJ plan-4 C17 0.020
SCJ plan-4 H14 0.020
SCJ plan-4 H16 0.020
SCJ plan-4 H17 0.020
SCJ plan-4 H18 0.020
# ------------------------------------------------------
|
