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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
2CC 2CC '3,4-bis(7-chloro-1H-indol-3-yl)-1H-p' non-polymer 42 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2CC
#
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
2CC CL2 CL CL 0.000 0.000 0.000 0.000
2CC C1 C CR6 0.000 -1.523 0.329 -0.766
2CC C20 C CR56 0.000 -2.687 0.387 -0.006
2CC N3 N NR15 0.000 -2.945 0.226 1.340
2CC HN3 H H 0.000 -2.227 0.017 2.062
2CC C19 C CR15 0.000 -4.276 0.382 1.586
2CC H19 H H 0.000 -4.743 0.306 2.560
2CC C2 C CR16 0.000 -1.582 0.521 -2.130
2CC H2 H H 0.000 -0.675 0.466 -2.720
2CC C3 C CR16 0.000 -2.793 0.785 -2.754
2CC H3 H H 0.000 -2.824 0.940 -3.826
2CC C4 C CR16 0.000 -3.956 0.849 -2.019
2CC H4 H H 0.000 -4.899 1.055 -2.510
2CC C5 C CR56 0.000 -3.912 0.649 -0.640
2CC C6 C CR5 0.000 -4.929 0.647 0.424
2CC C7 C CR5 0.000 -6.380 0.880 0.260
2CC C8 C CR5 0.000 -7.031 2.105 0.329
2CC C29 C C 0.000 -6.398 3.402 0.585
2CC O30 O OC -0.500 -5.161 3.469 0.759
2CC O32 O OC -0.500 -7.094 4.440 0.630
2CC N1 N NR15 0.000 -8.373 1.893 0.122
2CC HN1 H H 0.000 -9.108 2.629 0.122
2CC C9 C CR5 0.000 -8.589 0.553 -0.083
2CC C26 C C 0.000 -9.887 -0.077 -0.338
2CC O27 O OC -0.500 -10.924 0.622 -0.384
2CC O28 O OC -0.500 -9.959 -1.315 -0.509
2CC C10 C CR5 0.000 -7.366 -0.105 -0.007
2CC C11 C CR5 0.000 -7.138 -1.555 -0.169
2CC C12 C CR56 0.000 -7.165 -2.574 0.896
2CC C13 C CR16 0.000 -7.385 -2.530 2.271
2CC H13 H H 0.000 -7.589 -1.585 2.759
2CC C14 C CR16 0.000 -7.340 -3.693 3.006
2CC H14 H H 0.000 -7.511 -3.662 4.075
2CC C15 C CR16 0.000 -7.079 -4.906 2.385
2CC H15 H H 0.000 -7.047 -5.815 2.974
2CC C18 C CR15 0.000 -6.871 -2.212 -1.327
2CC H18 H H 0.000 -6.788 -1.747 -2.302
2CC N2 N NR15 0.000 -6.721 -3.543 -1.079
2CC HN2 H H 0.000 -6.508 -4.262 -1.800
2CC C17 C CR56 0.000 -6.894 -3.800 0.265
2CC C16 C CR6 0.000 -6.858 -4.965 1.024
2CC CL1 CL CL 0.000 -6.533 -6.490 0.262
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
2CC CL2 n/a C1 START
2CC C1 CL2 C2 .
2CC C20 C1 N3 .
2CC N3 C20 C19 .
2CC HN3 N3 . .
2CC C19 N3 H19 .
2CC H19 C19 . .
2CC C2 C1 C3 .
2CC H2 C2 . .
2CC C3 C2 C4 .
2CC H3 C3 . .
2CC C4 C3 C5 .
2CC H4 C4 . .
2CC C5 C4 C6 .
2CC C6 C5 C7 .
2CC C7 C6 C10 .
2CC C8 C7 N1 .
2CC C29 C8 O32 .
2CC O30 C29 . .
2CC O32 C29 . .
2CC N1 C8 C9 .
2CC HN1 N1 . .
2CC C9 N1 C26 .
2CC C26 C9 O28 .
2CC O27 C26 . .
2CC O28 C26 . .
2CC C10 C7 C11 .
2CC C11 C10 C18 .
2CC C12 C11 C13 .
2CC C13 C12 C14 .
2CC H13 C13 . .
2CC C14 C13 C15 .
2CC H14 C14 . .
2CC C15 C14 H15 .
2CC H15 C15 . .
2CC C18 C11 N2 .
2CC H18 C18 . .
2CC N2 C18 C17 .
2CC HN2 N2 . .
2CC C17 N2 C16 .
2CC C16 C17 CL1 .
2CC CL1 C16 . END
2CC C16 C15 . ADD
2CC C12 C17 . ADD
2CC C10 C9 . ADD
2CC C6 C19 . ADD
2CC C20 C5 . 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
2CC CL1 C16 single 1.795 0.020
2CC C16 C17 double 1.490 0.020
2CC C16 C15 single 1.390 0.020
2CC C15 C14 double 1.390 0.020
2CC H15 C15 single 1.083 0.020
2CC C14 C13 single 1.390 0.020
2CC H14 C14 single 1.083 0.020
2CC C13 C12 double 1.390 0.020
2CC H13 C13 single 1.083 0.020
2CC C12 C11 single 1.490 0.020
2CC C12 C17 single 1.490 0.020
2CC C17 N2 single 1.340 0.020
2CC N2 C18 single 1.350 0.020
2CC C18 C11 double 1.387 0.020
2CC H18 C18 single 1.083 0.020
2CC C11 C10 single 1.490 0.020
2CC C10 C7 single 1.490 0.020
2CC C10 C9 double 1.490 0.020
2CC C9 N1 single 1.340 0.020
2CC C26 C9 single 1.490 0.020
2CC O28 C26 deloc 1.250 0.020
2CC O27 C26 deloc 1.250 0.020
2CC N1 C8 single 1.340 0.020
2CC C29 C8 single 1.490 0.020
2CC C8 C7 double 1.490 0.020
2CC O30 C29 deloc 1.250 0.020
2CC O32 C29 deloc 1.250 0.020
2CC C7 C6 single 1.490 0.020
2CC C6 C5 single 1.490 0.020
2CC C6 C19 double 1.387 0.020
2CC C19 N3 single 1.350 0.020
2CC H19 C19 single 1.083 0.020
2CC N3 C20 single 1.340 0.020
2CC C20 C1 double 1.490 0.020
2CC C20 C5 single 1.490 0.020
2CC C5 C4 double 1.390 0.020
2CC C4 C3 single 1.390 0.020
2CC H4 C4 single 1.083 0.020
2CC C3 C2 double 1.390 0.020
2CC H3 C3 single 1.083 0.020
2CC C2 C1 single 1.390 0.020
2CC H2 C2 single 1.083 0.020
2CC C1 CL2 single 1.795 0.020
2CC HN2 N2 single 1.040 0.020
2CC HN1 N1 single 1.040 0.020
2CC HN3 N3 single 1.040 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
2CC CL2 C1 C20 120.000 3.000
2CC CL2 C1 C2 120.000 3.000
2CC C20 C1 C2 120.000 3.000
2CC C1 C20 N3 132.000 3.000
2CC C1 C20 C5 120.000 3.000
2CC N3 C20 C5 108.000 3.000
2CC C20 N3 HN3 126.000 3.000
2CC C20 N3 C19 108.000 3.000
2CC HN3 N3 C19 126.000 3.000
2CC N3 C19 H19 126.000 3.000
2CC N3 C19 C6 108.000 3.000
2CC H19 C19 C6 126.000 3.000
2CC C1 C2 H2 120.000 3.000
2CC C1 C2 C3 120.000 3.000
2CC H2 C2 C3 120.000 3.000
2CC C2 C3 H3 120.000 3.000
2CC C2 C3 C4 120.000 3.000
2CC H3 C3 C4 120.000 3.000
2CC C3 C4 H4 120.000 3.000
2CC C3 C4 C5 120.000 3.000
2CC H4 C4 C5 120.000 3.000
2CC C4 C5 C6 126.000 3.000
2CC C4 C5 C20 120.000 3.000
2CC C6 C5 C20 108.000 3.000
2CC C5 C6 C7 108.000 3.000
2CC C5 C6 C19 108.000 3.000
2CC C7 C6 C19 108.000 3.000
2CC C6 C7 C8 108.000 3.000
2CC C6 C7 C10 108.000 3.000
2CC C8 C7 C10 108.000 3.000
2CC C7 C8 C29 117.000 3.000
2CC C7 C8 N1 108.000 3.000
2CC C29 C8 N1 126.000 3.000
2CC C8 C29 O30 120.000 3.000
2CC C8 C29 O32 120.000 3.000
2CC O30 C29 O32 123.000 3.000
2CC C8 N1 HN1 126.000 3.000
2CC C8 N1 C9 108.000 3.000
2CC HN1 N1 C9 126.000 3.000
2CC N1 C9 C26 126.000 3.000
2CC N1 C9 C10 108.000 3.000
2CC C26 C9 C10 117.000 3.000
2CC C9 C26 O27 120.000 3.000
2CC C9 C26 O28 120.000 3.000
2CC O27 C26 O28 123.000 3.000
2CC C7 C10 C11 108.000 3.000
2CC C7 C10 C9 108.000 3.000
2CC C11 C10 C9 108.000 3.000
2CC C10 C11 C12 108.000 3.000
2CC C10 C11 C18 108.000 3.000
2CC C12 C11 C18 108.000 3.000
2CC C11 C12 C13 126.000 3.000
2CC C11 C12 C17 108.000 3.000
2CC C13 C12 C17 120.000 3.000
2CC C12 C13 H13 120.000 3.000
2CC C12 C13 C14 120.000 3.000
2CC H13 C13 C14 120.000 3.000
2CC C13 C14 H14 120.000 3.000
2CC C13 C14 C15 120.000 3.000
2CC H14 C14 C15 120.000 3.000
2CC C14 C15 H15 120.000 3.000
2CC C14 C15 C16 120.000 3.000
2CC H15 C15 C16 120.000 3.000
2CC C11 C18 H18 126.000 3.000
2CC C11 C18 N2 108.000 3.000
2CC H18 C18 N2 126.000 3.000
2CC C18 N2 HN2 126.000 3.000
2CC C18 N2 C17 108.000 3.000
2CC HN2 N2 C17 126.000 3.000
2CC N2 C17 C16 132.000 3.000
2CC N2 C17 C12 108.000 3.000
2CC C16 C17 C12 120.000 3.000
2CC C17 C16 CL1 120.000 3.000
2CC C17 C16 C15 120.000 3.000
2CC CL1 C16 C15 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
2CC CONST_1 CL2 C1 C20 N3 0.000 0.000 0
2CC CONST_2 C1 C20 C5 C4 0.000 0.000 0
2CC CONST_3 C1 C20 N3 C19 180.000 0.000 0
2CC CONST_4 C20 N3 C19 C6 0.000 0.000 0
2CC CONST_5 CL2 C1 C2 C3 180.000 0.000 0
2CC CONST_6 C1 C2 C3 C4 0.000 0.000 0
2CC CONST_7 C2 C3 C4 C5 0.000 0.000 0
2CC CONST_8 C3 C4 C5 C6 180.000 0.000 0
2CC CONST_9 C4 C5 C6 C7 0.000 0.000 0
2CC CONST_10 C5 C6 C19 N3 0.000 0.000 0
2CC CONST_11 C5 C6 C7 C10 0.000 0.000 0
2CC CONST_12 C6 C7 C8 N1 180.000 0.000 0
2CC var_1 C7 C8 C29 O32 -179.634 20.000 1
2CC CONST_13 C7 C8 N1 C9 0.000 0.000 0
2CC CONST_14 C8 N1 C9 C26 180.000 0.000 0
2CC var_2 N1 C9 C26 O28 -179.932 20.000 1
2CC CONST_15 C6 C7 C10 C11 0.000 0.000 0
2CC CONST_16 C7 C10 C9 N1 0.000 0.000 0
2CC CONST_17 C7 C10 C11 C18 180.000 0.000 0
2CC CONST_18 C10 C11 C12 C13 0.000 0.000 0
2CC CONST_19 C11 C12 C17 N2 0.000 0.000 0
2CC CONST_20 C11 C12 C13 C14 180.000 0.000 0
2CC CONST_21 C12 C13 C14 C15 0.000 0.000 0
2CC CONST_22 C13 C14 C15 C16 0.000 0.000 0
2CC CONST_23 C10 C11 C18 N2 180.000 0.000 0
2CC CONST_24 C11 C18 N2 C17 0.000 0.000 0
2CC CONST_25 C18 N2 C17 C16 180.000 0.000 0
2CC CONST_26 N2 C17 C16 CL1 0.000 0.000 0
2CC CONST_27 C17 C16 C15 C14 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
2CC plan-1 C16 0.020
2CC plan-1 CL1 0.020
2CC plan-1 C15 0.020
2CC plan-1 C17 0.020
2CC plan-1 C14 0.020
2CC plan-1 C13 0.020
2CC plan-1 H15 0.020
2CC plan-1 H14 0.020
2CC plan-1 C12 0.020
2CC plan-1 H13 0.020
2CC plan-1 C11 0.020
2CC plan-1 N2 0.020
2CC plan-1 C18 0.020
2CC plan-1 HN2 0.020
2CC plan-1 H18 0.020
2CC plan-1 C10 0.020
2CC plan-2 C10 0.020
2CC plan-2 C11 0.020
2CC plan-2 C9 0.020
2CC plan-2 C7 0.020
2CC plan-2 N1 0.020
2CC plan-2 C8 0.020
2CC plan-2 C26 0.020
2CC plan-2 HN1 0.020
2CC plan-2 C29 0.020
2CC plan-2 C6 0.020
2CC plan-3 C26 0.020
2CC plan-3 C9 0.020
2CC plan-3 O28 0.020
2CC plan-3 O27 0.020
2CC plan-4 C29 0.020
2CC plan-4 C8 0.020
2CC plan-4 O32 0.020
2CC plan-4 O30 0.020
2CC plan-5 C6 0.020
2CC plan-5 C7 0.020
2CC plan-5 C19 0.020
2CC plan-5 C5 0.020
2CC plan-5 N3 0.020
2CC plan-5 H19 0.020
2CC plan-5 C20 0.020
2CC plan-5 HN3 0.020
2CC plan-5 C1 0.020
2CC plan-5 C4 0.020
2CC plan-5 C3 0.020
2CC plan-5 C2 0.020
2CC plan-5 H4 0.020
2CC plan-5 H3 0.020
2CC plan-5 H2 0.020
2CC plan-5 CL2 0.020
# ------------------------------------------------------
|
