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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
2SC 2SC '(5-phenyl-7-(pyridin-3-ylmethylamino' non-polymer 42 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2SC
#
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
2SC O25 O OH1 0.000 0.000 0.000 0.000
2SC HO25 H H 0.000 0.857 -0.447 0.002
2SC C24 C CH2 0.000 -1.045 -0.975 0.001
2SC H241 H H 0.000 -0.960 -1.598 0.894
2SC H242 H H 0.000 -0.958 -1.602 -0.889
2SC C01 C CR5 0.000 -2.382 -0.278 -0.003
2SC C05 C CR15 0.000 -2.591 1.095 0.000
2SC H05 H H 0.000 -1.814 1.849 0.007
2SC N04 N NRD5 0.000 -3.882 1.330 -0.007
2SC N03 N NR56 0.000 -4.565 0.108 -0.006
2SC C09 C CR6 0.000 -5.899 -0.206 -0.008
2SC C08 C CR16 0.000 -6.272 -1.520 -0.008
2SC H08 H H 0.000 -7.321 -1.792 -0.012
2SC C07 C CR6 0.000 -5.279 -2.516 -0.004
2SC C11 C CR6 0.000 -5.667 -3.947 -0.004
2SC C23 C CR16 0.000 -7.015 -4.306 0.000
2SC H23 H H 0.000 -7.781 -3.540 0.008
2SC C22 C CR16 0.000 -7.370 -5.640 -0.004
2SC H22 H H 0.000 -8.416 -5.921 -0.010
2SC C21 C CR16 0.000 -6.392 -6.619 -0.002
2SC H21 H H 0.000 -6.675 -7.664 0.000
2SC C20 C CR16 0.000 -5.054 -6.268 0.000
2SC H20 H H 0.000 -4.293 -7.038 0.002
2SC C19 C CR16 0.000 -4.687 -4.937 -0.001
2SC H19 H H 0.000 -3.639 -4.664 0.000
2SC N06 N NRD6 0.000 -4.000 -2.179 -0.003
2SC C02 C CR56 0.000 -3.628 -0.893 -0.003
2SC N10 N NH1 0.000 -6.853 0.791 -0.010
2SC HN10 H H 0.000 -6.570 1.760 -0.011
2SC C12 C CH2 0.000 -8.276 0.443 -0.012
2SC H121 H H 0.000 -8.508 -0.143 0.880
2SC H122 H H 0.000 -8.505 -0.145 -0.902
2SC C13 C CR6 0.000 -9.101 1.705 -0.014
2SC C18 C CR16 0.000 -9.483 2.291 -1.212
2SC H18 H H 0.000 -9.199 1.852 -2.160
2SC C17 C CR16 0.000 -10.237 3.453 -1.166
2SC H17 H H 0.000 -10.555 3.937 -2.081
2SC C16 C CR16 0.000 -10.579 3.988 0.063
2SC H16 H H 0.000 -11.166 4.897 0.107
2SC N15 N NRD6 0.000 -10.197 3.403 1.181
2SC C14 C CR16 0.000 -9.480 2.295 1.176
2SC H14 H H 0.000 -9.185 1.844 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
2SC O25 n/a C24 START
2SC HO25 O25 . .
2SC C24 O25 C01 .
2SC H241 C24 . .
2SC H242 C24 . .
2SC C01 C24 C05 .
2SC C05 C01 N04 .
2SC H05 C05 . .
2SC N04 C05 N03 .
2SC N03 N04 C09 .
2SC C09 N03 N10 .
2SC C08 C09 C07 .
2SC H08 C08 . .
2SC C07 C08 N06 .
2SC C11 C07 C23 .
2SC C23 C11 C22 .
2SC H23 C23 . .
2SC C22 C23 C21 .
2SC H22 C22 . .
2SC C21 C22 C20 .
2SC H21 C21 . .
2SC C20 C21 C19 .
2SC H20 C20 . .
2SC C19 C20 H19 .
2SC H19 C19 . .
2SC N06 C07 C02 .
2SC C02 N06 . .
2SC N10 C09 C12 .
2SC HN10 N10 . .
2SC C12 N10 C13 .
2SC H121 C12 . .
2SC H122 C12 . .
2SC C13 C12 C18 .
2SC C18 C13 C17 .
2SC H18 C18 . .
2SC C17 C18 C16 .
2SC H17 C17 . .
2SC C16 C17 N15 .
2SC H16 C16 . .
2SC N15 C16 C14 .
2SC C14 N15 H14 .
2SC H14 C14 . END
2SC C01 C02 . ADD
2SC C02 N03 . ADD
2SC C11 C19 . ADD
2SC 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
2SC N15 C16 double 1.337 0.020
2SC C14 N15 single 1.337 0.020
2SC C16 C17 single 1.390 0.020
2SC C13 C14 double 1.390 0.020
2SC C17 C18 double 1.390 0.020
2SC C18 C13 single 1.390 0.020
2SC C13 C12 single 1.511 0.020
2SC C12 N10 single 1.450 0.020
2SC N10 C09 single 1.350 0.020
2SC N04 C05 double 1.350 0.020
2SC N03 N04 single 1.402 0.020
2SC C05 C01 single 1.387 0.020
2SC C09 N03 single 1.337 0.020
2SC C08 C09 double 1.390 0.020
2SC C02 N03 single 1.337 0.020
2SC C01 C02 double 1.490 0.020
2SC C01 C24 single 1.510 0.020
2SC C07 C08 single 1.390 0.020
2SC C02 N06 single 1.355 0.020
2SC C24 O25 single 1.432 0.020
2SC N06 C07 double 1.350 0.020
2SC C11 C07 single 1.487 0.020
2SC C11 C19 double 1.390 0.020
2SC C23 C11 single 1.390 0.020
2SC C19 C20 single 1.390 0.020
2SC C22 C23 double 1.390 0.020
2SC C20 C21 double 1.390 0.020
2SC C21 C22 single 1.390 0.020
2SC H05 C05 single 1.083 0.020
2SC H08 C08 single 1.083 0.020
2SC HN10 N10 single 1.010 0.020
2SC H121 C12 single 1.092 0.020
2SC H122 C12 single 1.092 0.020
2SC H14 C14 single 1.083 0.020
2SC H16 C16 single 1.083 0.020
2SC H17 C17 single 1.083 0.020
2SC H18 C18 single 1.083 0.020
2SC H19 C19 single 1.083 0.020
2SC H20 C20 single 1.083 0.020
2SC H21 C21 single 1.083 0.020
2SC H22 C22 single 1.083 0.020
2SC H23 C23 single 1.083 0.020
2SC H241 C24 single 1.092 0.020
2SC H242 C24 single 1.092 0.020
2SC HO25 O25 single 0.967 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
2SC HO25 O25 C24 109.470 3.000
2SC O25 C24 H241 109.470 3.000
2SC O25 C24 H242 109.470 3.000
2SC O25 C24 C01 109.500 3.000
2SC H241 C24 H242 107.900 3.000
2SC H241 C24 C01 109.470 3.000
2SC H242 C24 C01 109.470 3.000
2SC C24 C01 C05 126.000 3.000
2SC C24 C01 C02 126.000 3.000
2SC C05 C01 C02 108.000 3.000
2SC C01 C05 H05 126.000 3.000
2SC C01 C05 N04 108.000 3.000
2SC H05 C05 N04 126.000 3.000
2SC C05 N04 N03 108.000 3.000
2SC N04 N03 C09 120.000 3.000
2SC N04 N03 C02 120.000 3.000
2SC C09 N03 C02 120.000 3.000
2SC N03 C09 C08 120.000 3.000
2SC N03 C09 N10 120.000 3.000
2SC C08 C09 N10 120.000 3.000
2SC C09 C08 H08 120.000 3.000
2SC C09 C08 C07 120.000 3.000
2SC H08 C08 C07 120.000 3.000
2SC C08 C07 C11 120.000 3.000
2SC C08 C07 N06 120.000 3.000
2SC C11 C07 N06 120.000 3.000
2SC C07 C11 C23 120.000 3.000
2SC C07 C11 C19 120.000 3.000
2SC C23 C11 C19 120.000 3.000
2SC C11 C23 H23 120.000 3.000
2SC C11 C23 C22 120.000 3.000
2SC H23 C23 C22 120.000 3.000
2SC C23 C22 H22 120.000 3.000
2SC C23 C22 C21 120.000 3.000
2SC H22 C22 C21 120.000 3.000
2SC C22 C21 H21 120.000 3.000
2SC C22 C21 C20 120.000 3.000
2SC H21 C21 C20 120.000 3.000
2SC C21 C20 H20 120.000 3.000
2SC C21 C20 C19 120.000 3.000
2SC H20 C20 C19 120.000 3.000
2SC C20 C19 H19 120.000 3.000
2SC C20 C19 C11 120.000 3.000
2SC H19 C19 C11 120.000 3.000
2SC C07 N06 C02 120.000 3.000
2SC N06 C02 C01 120.000 3.000
2SC N06 C02 N03 120.000 3.000
2SC C01 C02 N03 108.000 3.000
2SC C09 N10 HN10 120.000 3.000
2SC C09 N10 C12 120.000 3.000
2SC HN10 N10 C12 118.500 3.000
2SC N10 C12 H121 109.470 3.000
2SC N10 C12 H122 109.470 3.000
2SC N10 C12 C13 109.500 3.000
2SC H121 C12 H122 107.900 3.000
2SC H121 C12 C13 109.470 3.000
2SC H122 C12 C13 109.470 3.000
2SC C12 C13 C18 120.000 3.000
2SC C12 C13 C14 120.000 3.000
2SC C18 C13 C14 120.000 3.000
2SC C13 C18 H18 120.000 3.000
2SC C13 C18 C17 120.000 3.000
2SC H18 C18 C17 120.000 3.000
2SC C18 C17 H17 120.000 3.000
2SC C18 C17 C16 120.000 3.000
2SC H17 C17 C16 120.000 3.000
2SC C17 C16 H16 120.000 3.000
2SC C17 C16 N15 120.000 3.000
2SC H16 C16 N15 120.000 3.000
2SC C16 N15 C14 120.000 3.000
2SC N15 C14 H14 120.000 3.000
2SC N15 C14 C13 120.000 3.000
2SC 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
2SC var_1 HO25 O25 C24 C01 -179.997 20.000 1
2SC var_2 O25 C24 C01 C05 -0.351 20.000 2
2SC CONST_1 C24 C01 C02 N06 0.000 0.000 0
2SC CONST_2 C24 C01 C05 N04 180.000 0.000 0
2SC CONST_3 C01 C05 N04 N03 0.000 0.000 0
2SC CONST_4 C05 N04 N03 C09 180.000 0.000 0
2SC CONST_5 N04 N03 C09 N10 0.000 0.000 0
2SC CONST_6 N03 C09 C08 C07 0.000 0.000 0
2SC CONST_7 C09 C08 C07 N06 0.000 0.000 0
2SC CONST_8 C08 C07 C11 C23 0.000 0.000 0
2SC CONST_9 C07 C11 C19 C20 180.000 0.000 0
2SC CONST_10 C07 C11 C23 C22 180.000 0.000 0
2SC CONST_11 C11 C23 C22 C21 0.000 0.000 0
2SC CONST_12 C23 C22 C21 C20 0.000 0.000 0
2SC CONST_13 C22 C21 C20 C19 0.000 0.000 0
2SC CONST_14 C21 C20 C19 C11 0.000 0.000 0
2SC CONST_15 C08 C07 N06 C02 0.000 0.000 0
2SC CONST_16 C07 N06 C02 C01 180.000 0.000 0
2SC CONST_17 N06 C02 N03 N04 180.000 0.000 0
2SC var_3 N03 C09 N10 C12 -179.995 20.000 1
2SC var_4 C09 N10 C12 C13 179.987 20.000 3
2SC var_5 N10 C12 C13 C18 89.981 20.000 2
2SC CONST_18 C12 C13 C14 N15 180.000 0.000 0
2SC CONST_19 C12 C13 C18 C17 180.000 0.000 0
2SC CONST_20 C13 C18 C17 C16 0.000 0.000 0
2SC CONST_21 C18 C17 C16 N15 0.000 0.000 0
2SC CONST_22 C17 C16 N15 C14 0.000 0.000 0
2SC 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
2SC plan-1 C01 0.020
2SC plan-1 C02 0.020
2SC plan-1 C05 0.020
2SC plan-1 C24 0.020
2SC plan-1 N04 0.020
2SC plan-1 N03 0.020
2SC plan-1 N06 0.020
2SC plan-1 C07 0.020
2SC plan-1 C08 0.020
2SC plan-1 C09 0.020
2SC plan-1 H05 0.020
2SC plan-1 C11 0.020
2SC plan-1 H08 0.020
2SC plan-1 N10 0.020
2SC plan-1 HN10 0.020
2SC plan-2 N10 0.020
2SC plan-2 C09 0.020
2SC plan-2 C12 0.020
2SC plan-2 HN10 0.020
2SC plan-3 C11 0.020
2SC plan-3 C07 0.020
2SC plan-3 C19 0.020
2SC plan-3 C23 0.020
2SC plan-3 C20 0.020
2SC plan-3 C21 0.020
2SC plan-3 C22 0.020
2SC plan-3 H19 0.020
2SC plan-3 H20 0.020
2SC plan-3 H21 0.020
2SC plan-3 H22 0.020
2SC plan-3 H23 0.020
2SC plan-4 C13 0.020
2SC plan-4 C12 0.020
2SC plan-4 C14 0.020
2SC plan-4 C18 0.020
2SC plan-4 N15 0.020
2SC plan-4 C16 0.020
2SC plan-4 C17 0.020
2SC plan-4 H14 0.020
2SC plan-4 H16 0.020
2SC plan-4 H17 0.020
2SC plan-4 H18 0.020
# ------------------------------------------------------
|
