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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
ARR ARR 'N-(4-{2-[(3-CHLOROBENZYL)AMINO]ETHYL' non-polymer 45 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ARR
#
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
ARR CL CL CL 0.000 0.000 0.000 0.000
ARR C19 C CR6 0.000 -1.141 0.368 -1.255
ARR C20 C CR16 0.000 -2.476 0.558 -0.942
ARR H20 H H 0.000 -2.810 0.470 0.084
ARR C18 C CR16 0.000 -0.717 0.468 -2.567
ARR H18 H H 0.000 0.326 0.315 -2.812
ARR C17 C CR16 0.000 -1.626 0.761 -3.566
ARR H17 H H 0.000 -1.295 0.839 -4.594
ARR C16 C CR16 0.000 -2.959 0.956 -3.253
ARR H16 H H 0.000 -3.671 1.185 -4.036
ARR C15 C CR6 0.000 -3.383 0.859 -1.940
ARR C14 C CH2 0.000 -4.836 1.072 -1.600
ARR H141 H H 0.000 -5.276 1.773 -2.311
ARR H142 H H 0.000 -4.916 1.481 -0.591
ARR N2 N NH1 0.000 -5.548 -0.210 -1.668
ARR HN2 H H 0.000 -5.151 -1.108 -1.904
ARR C13 C CH2 0.000 -6.950 0.066 -1.328
ARR H131 H H 0.000 -7.363 0.780 -2.043
ARR H132 H H 0.000 -7.003 0.488 -0.322
ARR C12 C CH2 0.000 -7.754 -1.233 -1.380
ARR H121 H H 0.000 -7.339 -1.946 -0.665
ARR H122 H H 0.000 -7.699 -1.654 -2.386
ARR C9 C CR6 0.000 -9.192 -0.949 -1.030
ARR C11 C CR16 0.000 -10.092 -0.622 -2.027
ARR H11 H H 0.000 -9.763 -0.570 -3.058
ARR C10 C CR16 0.000 -11.411 -0.361 -1.710
ARR H10 H H 0.000 -12.116 -0.105 -2.491
ARR C8 C CR16 0.000 -9.609 -1.020 0.285
ARR H8 H H 0.000 -8.903 -1.284 1.063
ARR C7 C CR16 0.000 -10.925 -0.755 0.610
ARR H7 H H 0.000 -11.248 -0.803 1.642
ARR C6 C CR6 0.000 -11.832 -0.427 -0.389
ARR N1 N NH1 0.000 -13.166 -0.164 -0.065
ARR HN1 H H 0.000 -13.395 0.267 0.819
ARR C5 C C 0.000 -14.170 -0.493 -0.954
ARR N3 N N 0.000 -13.885 -1.141 -2.051
ARR HN3 H H 0.000 -14.575 -1.376 -2.680
ARR C4 C CR5 0.000 -15.562 -0.113 -0.665
ARR S S S2 0.000 -16.219 0.764 0.742
ARR C3 C CR15 0.000 -16.701 -0.338 -1.416
ARR H3 H H 0.000 -16.659 -0.858 -2.365
ARR C2 C CR15 0.000 -17.891 0.126 -0.906
ARR H2 H H 0.000 -18.817 -0.029 -1.446
ARR C1 C CR15 0.000 -17.891 0.779 0.283
ARR H1 H H 0.000 -18.731 1.206 0.816
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
ARR CL n/a C19 START
ARR C19 CL C18 .
ARR C20 C19 H20 .
ARR H20 C20 . .
ARR C18 C19 C17 .
ARR H18 C18 . .
ARR C17 C18 C16 .
ARR H17 C17 . .
ARR C16 C17 C15 .
ARR H16 C16 . .
ARR C15 C16 C14 .
ARR C14 C15 N2 .
ARR H141 C14 . .
ARR H142 C14 . .
ARR N2 C14 C13 .
ARR HN2 N2 . .
ARR C13 N2 C12 .
ARR H131 C13 . .
ARR H132 C13 . .
ARR C12 C13 C9 .
ARR H121 C12 . .
ARR H122 C12 . .
ARR C9 C12 C8 .
ARR C11 C9 C10 .
ARR H11 C11 . .
ARR C10 C11 H10 .
ARR H10 C10 . .
ARR C8 C9 C7 .
ARR H8 C8 . .
ARR C7 C8 C6 .
ARR H7 C7 . .
ARR C6 C7 N1 .
ARR N1 C6 C5 .
ARR HN1 N1 . .
ARR C5 N1 C4 .
ARR N3 C5 HN3 .
ARR HN3 N3 . .
ARR C4 C5 C3 .
ARR S C4 . .
ARR C3 C4 C2 .
ARR H3 C3 . .
ARR C2 C3 C1 .
ARR H2 C2 . .
ARR C1 C2 H1 .
ARR H1 C1 . END
ARR S C1 . ADD
ARR C6 C10 . ADD
ARR C15 C20 . 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
ARR S C1 single 1.745 0.020
ARR S C4 single 1.745 0.020
ARR C1 C2 double 1.380 0.020
ARR H1 C1 single 1.083 0.020
ARR C2 C3 single 1.380 0.020
ARR H2 C2 single 1.083 0.020
ARR C3 C4 double 1.387 0.020
ARR H3 C3 single 1.083 0.020
ARR C4 C5 single 1.490 0.020
ARR N3 C5 double 1.260 0.020
ARR C5 N1 single 1.330 0.020
ARR HN3 N3 single 0.954 0.020
ARR N1 C6 single 1.350 0.020
ARR HN1 N1 single 1.010 0.020
ARR C6 C10 double 1.390 0.020
ARR C6 C7 single 1.390 0.020
ARR C10 C11 single 1.390 0.020
ARR H10 C10 single 1.083 0.020
ARR C11 C9 double 1.390 0.020
ARR H11 C11 single 1.083 0.020
ARR C8 C9 single 1.390 0.020
ARR C9 C12 single 1.511 0.020
ARR C7 C8 double 1.390 0.020
ARR H8 C8 single 1.083 0.020
ARR H7 C7 single 1.083 0.020
ARR C12 C13 single 1.524 0.020
ARR H121 C12 single 1.092 0.020
ARR H122 C12 single 1.092 0.020
ARR C13 N2 single 1.450 0.020
ARR H131 C13 single 1.092 0.020
ARR H132 C13 single 1.092 0.020
ARR N2 C14 single 1.450 0.020
ARR HN2 N2 single 1.010 0.020
ARR C14 C15 single 1.511 0.020
ARR H141 C14 single 1.092 0.020
ARR H142 C14 single 1.092 0.020
ARR C15 C20 double 1.390 0.020
ARR C15 C16 single 1.390 0.020
ARR C20 C19 single 1.390 0.020
ARR H20 C20 single 1.083 0.020
ARR C18 C19 double 1.390 0.020
ARR C19 CL single 1.795 0.020
ARR C17 C18 single 1.390 0.020
ARR H18 C18 single 1.083 0.020
ARR C16 C17 double 1.390 0.020
ARR H17 C17 single 1.083 0.020
ARR H16 C16 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
ARR CL C19 C20 120.000 3.000
ARR CL C19 C18 120.000 3.000
ARR C20 C19 C18 120.000 3.000
ARR C19 C20 H20 120.000 3.000
ARR C19 C20 C15 120.000 3.000
ARR H20 C20 C15 120.000 3.000
ARR C19 C18 H18 120.000 3.000
ARR C19 C18 C17 120.000 3.000
ARR H18 C18 C17 120.000 3.000
ARR C18 C17 H17 120.000 3.000
ARR C18 C17 C16 120.000 3.000
ARR H17 C17 C16 120.000 3.000
ARR C17 C16 H16 120.000 3.000
ARR C17 C16 C15 120.000 3.000
ARR H16 C16 C15 120.000 3.000
ARR C16 C15 C14 120.000 3.000
ARR C16 C15 C20 120.000 3.000
ARR C14 C15 C20 120.000 3.000
ARR C15 C14 H141 109.470 3.000
ARR C15 C14 H142 109.470 3.000
ARR C15 C14 N2 109.500 3.000
ARR H141 C14 H142 107.900 3.000
ARR H141 C14 N2 109.470 3.000
ARR H142 C14 N2 109.470 3.000
ARR C14 N2 HN2 118.500 3.000
ARR C14 N2 C13 120.000 3.000
ARR HN2 N2 C13 118.500 3.000
ARR N2 C13 H131 109.470 3.000
ARR N2 C13 H132 109.470 3.000
ARR N2 C13 C12 112.000 3.000
ARR H131 C13 H132 107.900 3.000
ARR H131 C13 C12 109.470 3.000
ARR H132 C13 C12 109.470 3.000
ARR C13 C12 H121 109.470 3.000
ARR C13 C12 H122 109.470 3.000
ARR C13 C12 C9 109.470 3.000
ARR H121 C12 H122 107.900 3.000
ARR H121 C12 C9 109.470 3.000
ARR H122 C12 C9 109.470 3.000
ARR C12 C9 C11 120.000 3.000
ARR C12 C9 C8 120.000 3.000
ARR C11 C9 C8 120.000 3.000
ARR C9 C11 H11 120.000 3.000
ARR C9 C11 C10 120.000 3.000
ARR H11 C11 C10 120.000 3.000
ARR C11 C10 H10 120.000 3.000
ARR C11 C10 C6 120.000 3.000
ARR H10 C10 C6 120.000 3.000
ARR C9 C8 H8 120.000 3.000
ARR C9 C8 C7 120.000 3.000
ARR H8 C8 C7 120.000 3.000
ARR C8 C7 H7 120.000 3.000
ARR C8 C7 C6 120.000 3.000
ARR H7 C7 C6 120.000 3.000
ARR C7 C6 N1 120.000 3.000
ARR C7 C6 C10 120.000 3.000
ARR N1 C6 C10 120.000 3.000
ARR C6 N1 HN1 120.000 3.000
ARR C6 N1 C5 120.000 3.000
ARR HN1 N1 C5 120.000 3.000
ARR N1 C5 N3 120.000 3.000
ARR N1 C5 C4 120.000 3.000
ARR N3 C5 C4 120.000 3.000
ARR C5 N3 HN3 120.000 3.000
ARR C5 C4 S 108.000 3.000
ARR C5 C4 C3 126.000 3.000
ARR S C4 C3 108.000 3.000
ARR C4 S C1 98.660 3.000
ARR C4 C3 H3 126.000 3.000
ARR C4 C3 C2 108.000 3.000
ARR H3 C3 C2 126.000 3.000
ARR C3 C2 H2 126.000 3.000
ARR C3 C2 C1 108.000 3.000
ARR H2 C2 C1 126.000 3.000
ARR C2 C1 H1 126.000 3.000
ARR C2 C1 S 108.000 3.000
ARR H1 C1 S 108.000 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
ARR CONST_1 CL C19 C20 C15 180.000 0.000 0
ARR CONST_2 CL C19 C18 C17 180.000 0.000 0
ARR CONST_3 C19 C18 C17 C16 0.000 0.000 0
ARR CONST_4 C18 C17 C16 C15 0.000 0.000 0
ARR CONST_5 C17 C16 C15 C14 180.000 0.000 0
ARR CONST_6 C16 C15 C20 C19 0.000 0.000 0
ARR var_1 C16 C15 C14 N2 89.957 20.000 2
ARR var_2 C15 C14 N2 C13 -179.999 20.000 3
ARR var_3 C14 N2 C13 C12 179.998 20.000 3
ARR var_4 N2 C13 C12 C9 -179.998 20.000 3
ARR var_5 C13 C12 C9 C8 -90.244 20.000 2
ARR CONST_7 C12 C9 C11 C10 180.000 0.000 0
ARR CONST_8 C9 C11 C10 C6 0.000 0.000 0
ARR CONST_9 C12 C9 C8 C7 180.000 0.000 0
ARR CONST_10 C9 C8 C7 C6 0.000 0.000 0
ARR CONST_11 C8 C7 C6 N1 180.000 0.000 0
ARR CONST_12 C7 C6 C10 C11 0.000 0.000 0
ARR var_6 C7 C6 N1 C5 -147.419 20.000 1
ARR CONST_13 C6 N1 C5 C4 180.000 0.000 0
ARR CONST_14 N1 C5 N3 HN3 180.000 0.000 0
ARR var_7 N1 C5 C4 C3 179.688 20.000 1
ARR CONST_15 C5 C4 S C1 180.000 0.000 0
ARR CONST_16 C4 S C1 C2 0.000 0.000 0
ARR CONST_17 C5 C4 C3 C2 180.000 0.000 0
ARR CONST_18 C4 C3 C2 C1 0.000 0.000 0
ARR CONST_19 C3 C2 C1 S 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
ARR plan-1 C1 0.020
ARR plan-1 S 0.020
ARR plan-1 C2 0.020
ARR plan-1 H1 0.020
ARR plan-1 C3 0.020
ARR plan-1 C4 0.020
ARR plan-1 H2 0.020
ARR plan-1 H3 0.020
ARR plan-1 C5 0.020
ARR plan-2 C5 0.020
ARR plan-2 C4 0.020
ARR plan-2 N3 0.020
ARR plan-2 N1 0.020
ARR plan-2 HN3 0.020
ARR plan-2 HN1 0.020
ARR plan-3 N1 0.020
ARR plan-3 C5 0.020
ARR plan-3 C6 0.020
ARR plan-3 HN1 0.020
ARR plan-4 C6 0.020
ARR plan-4 N1 0.020
ARR plan-4 C10 0.020
ARR plan-4 C7 0.020
ARR plan-4 C11 0.020
ARR plan-4 C9 0.020
ARR plan-4 C8 0.020
ARR plan-4 H10 0.020
ARR plan-4 H11 0.020
ARR plan-4 C12 0.020
ARR plan-4 H8 0.020
ARR plan-4 H7 0.020
ARR plan-4 HN1 0.020
ARR plan-5 N2 0.020
ARR plan-5 C13 0.020
ARR plan-5 C14 0.020
ARR plan-5 HN2 0.020
ARR plan-6 C15 0.020
ARR plan-6 C14 0.020
ARR plan-6 C20 0.020
ARR plan-6 C16 0.020
ARR plan-6 C19 0.020
ARR plan-6 C18 0.020
ARR plan-6 C17 0.020
ARR plan-6 H20 0.020
ARR plan-6 CL 0.020
ARR plan-6 H18 0.020
ARR plan-6 H17 0.020
ARR plan-6 H16 0.020
# ------------------------------------------------------
|
