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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
CBT CBT 'N,N-BIS(4-CHLOROBENZYL)-1H-1,2,3,4-T' non-polymer 35 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CBT
#
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
CBT CL8 CL CL 0.000 0.000 0.000 0.000
CBT C7 C CR6 0.000 -1.692 0.324 -0.215
CBT C5 C CR16 0.000 -2.132 0.981 -1.349
CBT H5 H H 0.000 -1.421 1.293 -2.103
CBT C3 C CR16 0.000 -3.479 1.238 -1.519
CBT H3 H H 0.000 -3.824 1.753 -2.408
CBT C6 C CR16 0.000 -2.601 -0.076 0.749
CBT H6 H H 0.000 -2.257 -0.594 1.636
CBT C4 C CR16 0.000 -3.947 0.187 0.580
CBT H4 H H 0.000 -4.657 -0.118 1.339
CBT C2 C CR6 0.000 -4.387 0.839 -0.556
CBT C1 C CH2 0.000 -5.856 1.120 -0.743
CBT H11 H H 0.000 -5.979 2.033 -1.328
CBT H12 H H 0.000 -6.328 1.248 0.233
CBT N13 N N 0.000 -6.482 -0.001 -1.447
CBT C16 C CR5 0.000 -6.544 -0.002 -2.842
CBT N19 N NRD5 0.000 -7.076 -0.955 -3.607
CBT N21 N NRD5 0.000 -6.967 -0.633 -4.847
CBT N20 N NR15 0.000 -6.369 0.504 -4.948
CBT H20 H H 0.000 -6.141 1.006 -5.829
CBT N18 N NRD5 0.000 -6.081 0.936 -3.642
CBT C17 C CH2 0.000 -7.042 -1.120 -0.689
CBT H171 H H 0.000 -6.484 -1.245 0.241
CBT H172 H H 0.000 -6.968 -2.034 -1.282
CBT C22 C CR6 0.000 -8.489 -0.840 -0.374
CBT C26 C CR16 0.000 -9.478 -1.240 -1.251
CBT H26 H H 0.000 -9.213 -1.755 -2.166
CBT C28 C CR16 0.000 -10.805 -0.983 -0.962
CBT H28 H H 0.000 -11.579 -1.296 -1.651
CBT C25 C CR16 0.000 -8.826 -0.180 0.794
CBT H25 H H 0.000 -8.050 0.130 1.483
CBT C27 C CR16 0.000 -10.152 0.082 1.082
CBT H27 H H 0.000 -10.415 0.605 1.993
CBT C29 C CR6 0.000 -11.143 -0.325 0.206
CBT CL3 CL CL 0.000 -12.810 0.000 0.569
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
CBT CL8 n/a C7 START
CBT C7 CL8 C6 .
CBT C5 C7 C3 .
CBT H5 C5 . .
CBT C3 C5 H3 .
CBT H3 C3 . .
CBT C6 C7 C4 .
CBT H6 C6 . .
CBT C4 C6 C2 .
CBT H4 C4 . .
CBT C2 C4 C1 .
CBT C1 C2 N13 .
CBT H11 C1 . .
CBT H12 C1 . .
CBT N13 C1 C17 .
CBT C16 N13 N19 .
CBT N19 C16 N21 .
CBT N21 N19 N20 .
CBT N20 N21 N18 .
CBT H20 N20 . .
CBT N18 N20 . .
CBT C17 N13 C22 .
CBT H171 C17 . .
CBT H172 C17 . .
CBT C22 C17 C25 .
CBT C26 C22 C28 .
CBT H26 C26 . .
CBT C28 C26 H28 .
CBT H28 C28 . .
CBT C25 C22 C27 .
CBT H25 C25 . .
CBT C27 C25 C29 .
CBT H27 C27 . .
CBT C29 C27 CL3 .
CBT CL3 C29 . END
CBT C29 C28 . ADD
CBT C16 N18 . ADD
CBT C2 C3 . 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
CBT CL3 C29 single 1.795 0.020
CBT C29 C28 double 1.390 0.020
CBT C29 C27 single 1.390 0.020
CBT C28 C26 single 1.390 0.020
CBT H28 C28 single 1.083 0.020
CBT C26 C22 double 1.390 0.020
CBT H26 C26 single 1.083 0.020
CBT C27 C25 double 1.390 0.020
CBT H27 C27 single 1.083 0.020
CBT C25 C22 single 1.390 0.020
CBT H25 C25 single 1.083 0.020
CBT C22 C17 single 1.511 0.020
CBT C17 N13 single 1.455 0.020
CBT H171 C17 single 1.092 0.020
CBT H172 C17 single 1.092 0.020
CBT C16 N13 single 1.365 0.020
CBT N13 C1 single 1.455 0.020
CBT C16 N18 double 1.350 0.020
CBT N19 C16 single 1.350 0.020
CBT N18 N20 single 1.402 0.020
CBT N20 N21 single 1.402 0.020
CBT H20 N20 single 1.040 0.020
CBT N21 N19 double 1.404 0.020
CBT C1 C2 single 1.511 0.020
CBT H11 C1 single 1.092 0.020
CBT H12 C1 single 1.092 0.020
CBT C2 C3 double 1.390 0.020
CBT C2 C4 single 1.390 0.020
CBT C3 C5 single 1.390 0.020
CBT H3 C3 single 1.083 0.020
CBT C5 C7 double 1.390 0.020
CBT H5 C5 single 1.083 0.020
CBT C7 CL8 single 1.795 0.020
CBT C6 C7 single 1.390 0.020
CBT C4 C6 double 1.390 0.020
CBT H6 C6 single 1.083 0.020
CBT H4 C4 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
CBT CL8 C7 C5 120.000 3.000
CBT CL8 C7 C6 120.000 3.000
CBT C5 C7 C6 120.000 3.000
CBT C7 C5 H5 120.000 3.000
CBT C7 C5 C3 120.000 3.000
CBT H5 C5 C3 120.000 3.000
CBT C5 C3 H3 120.000 3.000
CBT C5 C3 C2 120.000 3.000
CBT H3 C3 C2 120.000 3.000
CBT C7 C6 H6 120.000 3.000
CBT C7 C6 C4 120.000 3.000
CBT H6 C6 C4 120.000 3.000
CBT C6 C4 H4 120.000 3.000
CBT C6 C4 C2 120.000 3.000
CBT H4 C4 C2 120.000 3.000
CBT C4 C2 C1 120.000 3.000
CBT C4 C2 C3 120.000 3.000
CBT C1 C2 C3 120.000 3.000
CBT C2 C1 H11 109.470 3.000
CBT C2 C1 H12 109.470 3.000
CBT C2 C1 N13 109.470 3.000
CBT H11 C1 H12 107.900 3.000
CBT H11 C1 N13 109.470 3.000
CBT H12 C1 N13 109.470 3.000
CBT C1 N13 C16 120.000 3.000
CBT C1 N13 C17 120.000 3.000
CBT C16 N13 C17 120.000 3.000
CBT N13 C16 N19 108.000 3.000
CBT N13 C16 N18 108.000 3.000
CBT N19 C16 N18 108.000 3.000
CBT C16 N19 N21 108.000 3.000
CBT N19 N21 N20 108.000 3.000
CBT N21 N20 H20 108.000 3.000
CBT N21 N20 N18 108.000 3.000
CBT H20 N20 N18 108.000 3.000
CBT N20 N18 C16 108.000 3.000
CBT N13 C17 H171 109.470 3.000
CBT N13 C17 H172 109.470 3.000
CBT N13 C17 C22 109.470 3.000
CBT H171 C17 H172 107.900 3.000
CBT H171 C17 C22 109.470 3.000
CBT H172 C17 C22 109.470 3.000
CBT C17 C22 C26 120.000 3.000
CBT C17 C22 C25 120.000 3.000
CBT C26 C22 C25 120.000 3.000
CBT C22 C26 H26 120.000 3.000
CBT C22 C26 C28 120.000 3.000
CBT H26 C26 C28 120.000 3.000
CBT C26 C28 H28 120.000 3.000
CBT C26 C28 C29 120.000 3.000
CBT H28 C28 C29 120.000 3.000
CBT C22 C25 H25 120.000 3.000
CBT C22 C25 C27 120.000 3.000
CBT H25 C25 C27 120.000 3.000
CBT C25 C27 H27 120.000 3.000
CBT C25 C27 C29 120.000 3.000
CBT H27 C27 C29 120.000 3.000
CBT C27 C29 CL3 120.000 3.000
CBT C27 C29 C28 120.000 3.000
CBT CL3 C29 C28 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
CBT CONST_1 CL8 C7 C5 C3 180.000 0.000 0
CBT CONST_2 C7 C5 C3 C2 0.000 0.000 0
CBT CONST_3 CL8 C7 C6 C4 180.000 0.000 0
CBT CONST_4 C7 C6 C4 C2 0.000 0.000 0
CBT CONST_5 C6 C4 C2 C1 180.000 0.000 0
CBT CONST_6 C4 C2 C3 C5 0.000 0.000 0
CBT var_1 C4 C2 C1 N13 -90.248 20.000 2
CBT var_2 C2 C1 N13 C17 89.991 20.000 1
CBT var_3 C1 N13 C16 N19 179.642 20.000 1
CBT CONST_7 N13 C16 N18 N20 180.000 0.000 0
CBT CONST_8 N13 C16 N19 N21 180.000 0.000 0
CBT CONST_9 C16 N19 N21 N20 0.000 0.000 0
CBT CONST_10 N19 N21 N20 N18 0.000 0.000 0
CBT CONST_11 N21 N20 N18 C16 0.000 0.000 0
CBT var_4 C1 N13 C17 C22 90.017 20.000 1
CBT var_5 N13 C17 C22 C25 -89.981 20.000 2
CBT CONST_12 C17 C22 C26 C28 180.000 0.000 0
CBT CONST_13 C22 C26 C28 C29 0.000 0.000 0
CBT CONST_14 C17 C22 C25 C27 180.000 0.000 0
CBT CONST_15 C22 C25 C27 C29 0.000 0.000 0
CBT CONST_16 C25 C27 C29 CL3 180.000 0.000 0
CBT CONST_17 C27 C29 C28 C26 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
CBT plan-1 C29 0.020
CBT plan-1 CL3 0.020
CBT plan-1 C28 0.020
CBT plan-1 C27 0.020
CBT plan-1 C26 0.020
CBT plan-1 C25 0.020
CBT plan-1 C22 0.020
CBT plan-1 H28 0.020
CBT plan-1 H26 0.020
CBT plan-1 H27 0.020
CBT plan-1 H25 0.020
CBT plan-1 C17 0.020
CBT plan-2 N13 0.020
CBT plan-2 C17 0.020
CBT plan-2 C16 0.020
CBT plan-2 C1 0.020
CBT plan-3 C16 0.020
CBT plan-3 N13 0.020
CBT plan-3 N18 0.020
CBT plan-3 N19 0.020
CBT plan-3 N20 0.020
CBT plan-3 N21 0.020
CBT plan-3 H20 0.020
CBT plan-4 C2 0.020
CBT plan-4 C1 0.020
CBT plan-4 C3 0.020
CBT plan-4 C4 0.020
CBT plan-4 C5 0.020
CBT plan-4 C7 0.020
CBT plan-4 C6 0.020
CBT plan-4 H3 0.020
CBT plan-4 H5 0.020
CBT plan-4 CL8 0.020
CBT plan-4 H6 0.020
CBT plan-4 H4 0.020
# ------------------------------------------------------
|
