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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
7AC 7AC '7-(aminomethyl)-6-(2-chlorophenyl)-1' non-polymer 34 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_7AC
#
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
7AC CL17 CL CL 0.000 0.000 0.000 0.000
7AC C16 C CR6 0.000 -1.322 0.372 -1.063
7AC C15 C CR16 0.000 -1.074 0.866 -2.329
7AC H15 H H 0.000 -0.054 1.022 -2.659
7AC C14 C CR16 0.000 -2.125 1.162 -3.176
7AC H14 H H 0.000 -1.926 1.547 -4.169
7AC C13 C CR16 0.000 -3.431 0.967 -2.763
7AC H13 H H 0.000 -4.250 1.201 -3.431
7AC C11 C CR6 0.000 -2.637 0.172 -0.640
7AC C12 C CR16 0.000 -3.692 0.474 -1.500
7AC H12 H H 0.000 -4.715 0.321 -1.178
7AC C10 C CR6 0.000 -2.909 -0.356 0.716
7AC C7 C CR6 0.000 -3.009 -1.749 0.924
7AC C8 C CSP 0.000 -2.844 -2.650 -0.176
7AC N9 N NS 0.000 -2.713 -3.364 -1.050
7AC C6 C CR16 0.000 -3.265 -2.246 2.197
7AC H6 H H 0.000 -3.340 -3.314 2.357
7AC C18 C CR6 0.000 -3.069 0.518 1.781
7AC C19 C CH2 0.000 -2.963 2.005 1.560
7AC H19 H H 0.000 -2.390 2.197 0.651
7AC H19A H H 0.000 -2.457 2.464 2.412
7AC N20 N NH2 0.000 -4.310 2.577 1.422
7AC HN2A H H 0.000 -5.127 1.981 1.482
7AC HN20 H H 0.000 -4.430 3.571 1.266
7AC C21 C CR56 0.000 -3.325 0.022 3.052
7AC N2 N NR5 0.000 -3.527 0.612 4.283
7AC C1 C CH3 0.000 -3.518 2.048 4.569
7AC H1B H H 0.000 -3.297 2.198 5.592
7AC H1A H H 0.000 -2.782 2.518 3.972
7AC H1 H H 0.000 -4.469 2.453 4.347
7AC C3 C CR15 0.000 -3.737 -0.387 5.181
7AC H3 H H 0.000 -3.930 -0.241 6.237
7AC N4 N NRD5 0.000 -3.672 -1.544 4.589
7AC C5 C CR56 0.000 -3.425 -1.366 3.266
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
7AC CL17 n/a C16 START
7AC C16 CL17 C11 .
7AC C15 C16 C14 .
7AC H15 C15 . .
7AC C14 C15 C13 .
7AC H14 C14 . .
7AC C13 C14 H13 .
7AC H13 C13 . .
7AC C11 C16 C10 .
7AC C12 C11 H12 .
7AC H12 C12 . .
7AC C10 C11 C18 .
7AC C7 C10 C6 .
7AC C8 C7 N9 .
7AC N9 C8 . .
7AC C6 C7 H6 .
7AC H6 C6 . .
7AC C18 C10 C21 .
7AC C19 C18 N20 .
7AC H19 C19 . .
7AC H19A C19 . .
7AC N20 C19 HN20 .
7AC HN2A N20 . .
7AC HN20 N20 . .
7AC C21 C18 N2 .
7AC N2 C21 C3 .
7AC C1 N2 H1 .
7AC H1B C1 . .
7AC H1A C1 . .
7AC H1 C1 . .
7AC C3 N2 N4 .
7AC H3 C3 . .
7AC N4 C3 C5 .
7AC C5 N4 . END
7AC C5 C6 . ADD
7AC C5 C21 . ADD
7AC C13 C12 . 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
7AC C5 C6 double 1.390 0.020
7AC C5 C21 single 1.490 0.020
7AC C5 N4 single 1.350 0.020
7AC C6 C7 single 1.390 0.020
7AC C8 C7 single 1.285 0.020
7AC C7 C10 double 1.487 0.020
7AC N9 C8 triple 1.158 0.020
7AC C10 C11 single 1.487 0.020
7AC C18 C10 single 1.487 0.020
7AC C13 C12 double 1.390 0.020
7AC C13 C14 single 1.390 0.020
7AC C14 C15 double 1.390 0.020
7AC C15 C16 single 1.390 0.020
7AC N2 C21 single 1.337 0.020
7AC C21 C18 double 1.490 0.020
7AC C1 N2 single 1.485 0.020
7AC C3 N2 single 1.337 0.020
7AC N4 C3 double 1.350 0.020
7AC C12 C11 single 1.390 0.020
7AC C11 C16 double 1.487 0.020
7AC C16 CL17 single 1.795 0.020
7AC C19 C18 single 1.511 0.020
7AC N20 C19 single 1.450 0.020
7AC H6 C6 single 1.083 0.020
7AC H13 C13 single 1.083 0.020
7AC H15 C15 single 1.083 0.020
7AC H1 C1 single 1.059 0.020
7AC H1A C1 single 1.059 0.020
7AC H1B C1 single 1.059 0.020
7AC H3 C3 single 1.083 0.020
7AC H12 C12 single 1.083 0.020
7AC H14 C14 single 1.083 0.020
7AC H19 C19 single 1.092 0.020
7AC H19A C19 single 1.092 0.020
7AC HN20 N20 single 1.010 0.020
7AC HN2A N20 single 1.010 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
7AC CL17 C16 C15 120.000 3.000
7AC CL17 C16 C11 120.000 3.000
7AC C15 C16 C11 120.000 3.000
7AC C16 C15 H15 120.000 3.000
7AC C16 C15 C14 120.000 3.000
7AC H15 C15 C14 120.000 3.000
7AC C15 C14 H14 120.000 3.000
7AC C15 C14 C13 120.000 3.000
7AC H14 C14 C13 120.000 3.000
7AC C14 C13 H13 120.000 3.000
7AC C14 C13 C12 120.000 3.000
7AC H13 C13 C12 120.000 3.000
7AC C16 C11 C12 120.000 3.000
7AC C16 C11 C10 120.000 3.000
7AC C12 C11 C10 120.000 3.000
7AC C11 C12 H12 120.000 3.000
7AC C11 C12 C13 120.000 3.000
7AC H12 C12 C13 120.000 3.000
7AC C11 C10 C7 120.000 3.000
7AC C11 C10 C18 120.000 3.000
7AC C7 C10 C18 120.000 3.000
7AC C10 C7 C8 120.000 3.000
7AC C10 C7 C6 120.000 3.000
7AC C8 C7 C6 120.000 3.000
7AC C7 C8 N9 180.000 3.000
7AC C7 C6 H6 120.000 3.000
7AC C7 C6 C5 120.000 3.000
7AC H6 C6 C5 120.000 3.000
7AC C10 C18 C19 120.000 3.000
7AC C10 C18 C21 120.000 3.000
7AC C19 C18 C21 120.000 3.000
7AC C18 C19 H19 109.470 3.000
7AC C18 C19 H19A 109.470 3.000
7AC C18 C19 N20 109.500 3.000
7AC H19 C19 H19A 107.900 3.000
7AC H19 C19 N20 109.470 3.000
7AC H19A C19 N20 109.470 3.000
7AC C19 N20 HN2A 120.000 3.000
7AC C19 N20 HN20 120.000 3.000
7AC HN2A N20 HN20 120.000 3.000
7AC C18 C21 N2 120.000 3.000
7AC C18 C21 C5 120.000 3.000
7AC N2 C21 C5 108.000 3.000
7AC C21 N2 C1 126.000 3.000
7AC C21 N2 C3 108.000 3.000
7AC C1 N2 C3 126.000 3.000
7AC N2 C1 H1B 109.470 3.000
7AC N2 C1 H1A 109.470 3.000
7AC N2 C1 H1 109.470 3.000
7AC H1B C1 H1A 109.470 3.000
7AC H1B C1 H1 109.470 3.000
7AC H1A C1 H1 109.470 3.000
7AC N2 C3 H3 126.000 3.000
7AC N2 C3 N4 108.000 3.000
7AC H3 C3 N4 126.000 3.000
7AC C3 N4 C5 108.000 3.000
7AC N4 C5 C6 132.000 3.000
7AC N4 C5 C21 108.000 3.000
7AC C6 C5 C21 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
7AC CONST_1 CL17 C16 C15 C14 180.000 0.000 0
7AC CONST_2 C16 C15 C14 C13 0.000 0.000 0
7AC CONST_3 C15 C14 C13 C12 0.000 0.000 0
7AC CONST_4 C14 C13 C12 C11 0.000 0.000 0
7AC CONST_5 CL17 C16 C11 C10 0.000 0.000 0
7AC CONST_6 C16 C11 C12 C13 0.000 0.000 0
7AC CONST_7 C16 C11 C10 C18 0.000 0.000 0
7AC CONST_8 C11 C10 C7 C6 180.000 0.000 0
7AC var_1 C10 C7 C8 N9 -171.593 20.000 1
7AC CONST_9 C10 C7 C6 C5 0.000 0.000 0
7AC CONST_10 C11 C10 C18 C21 180.000 0.000 0
7AC var_2 C10 C18 C19 N20 97.855 20.000 2
7AC var_3 C18 C19 N20 HN20 -179.965 20.000 1
7AC CONST_11 C10 C18 C21 N2 180.000 0.000 0
7AC CONST_12 C18 C21 N2 C3 180.000 0.000 0
7AC var_4 C21 N2 C1 H1 83.446 20.000 1
7AC CONST_13 C21 N2 C3 N4 0.000 0.000 0
7AC CONST_14 N2 C3 N4 C5 0.000 0.000 0
7AC CONST_15 C3 N4 C5 C6 180.000 0.000 0
7AC CONST_16 N4 C5 C6 C7 180.000 0.000 0
7AC CONST_17 N4 C5 C21 C18 180.000 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
7AC plan-1 C5 0.020
7AC plan-1 C6 0.020
7AC plan-1 C21 0.020
7AC plan-1 N4 0.020
7AC plan-1 N2 0.020
7AC plan-1 C3 0.020
7AC plan-1 C7 0.020
7AC plan-1 H6 0.020
7AC plan-1 C10 0.020
7AC plan-1 C18 0.020
7AC plan-1 C8 0.020
7AC plan-1 C11 0.020
7AC plan-1 C1 0.020
7AC plan-1 H3 0.020
7AC plan-1 C19 0.020
7AC plan-2 C13 0.020
7AC plan-2 C12 0.020
7AC plan-2 C14 0.020
7AC plan-2 H13 0.020
7AC plan-2 C15 0.020
7AC plan-2 C11 0.020
7AC plan-2 C16 0.020
7AC plan-2 H15 0.020
7AC plan-2 C10 0.020
7AC plan-2 H12 0.020
7AC plan-2 H14 0.020
7AC plan-2 CL17 0.020
7AC plan-3 N20 0.020
7AC plan-3 C19 0.020
7AC plan-3 HN20 0.020
7AC plan-3 HN2A 0.020
# ------------------------------------------------------
|
