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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
CL3 CL3 'N-METHYL-N-[3-(6-PHENYL[1,2,4]TRIAZO' non-polymer 43 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CL3
#
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
CL3 O32 O O 0.000 0.000 0.000 0.000
CL3 C27 C C 0.000 0.508 0.817 -0.737
CL3 C28 C CH3 0.000 1.983 0.747 -1.037
CL3 H283 H H 0.000 2.128 0.620 -2.079
CL3 H282 H H 0.000 2.451 1.644 -0.723
CL3 H281 H H 0.000 2.411 -0.072 -0.520
CL3 N22 N N 0.000 -0.245 1.786 -1.291
CL3 C23 C CH3 0.000 0.386 2.840 -2.087
CL3 H233 H H 0.000 -0.006 2.823 -3.072
CL3 H232 H H 0.000 0.189 3.783 -1.647
CL3 H231 H H 0.000 1.432 2.679 -2.123
CL3 C13 C CR6 0.000 -1.632 1.787 -1.103
CL3 C12 C CR16 0.000 -2.446 1.042 -1.940
CL3 H12 H H 0.000 -2.010 0.462 -2.744
CL3 C14 C CR16 0.000 -2.194 2.539 -0.078
CL3 H14 H H 0.000 -1.557 3.125 0.574
CL3 C15 C CR16 0.000 -3.564 2.544 0.112
CL3 H15 H H 0.000 -3.995 3.132 0.913
CL3 C16 C CR16 0.000 -4.382 1.802 -0.714
CL3 H16 H H 0.000 -5.455 1.809 -0.562
CL3 C11 C CR6 0.000 -3.827 1.042 -1.745
CL3 C7 C CR5 0.000 -4.701 0.246 -2.632
CL3 N2 N NR56 0.000 -5.795 -0.475 -2.254
CL3 N8 N NRD5 0.000 -4.565 0.095 -3.936
CL3 N9 N NRD5 0.000 -5.498 -0.661 -4.395
CL3 C3 C CR56 0.000 -6.290 -1.041 -3.404
CL3 C4 C CR16 0.000 -7.438 -1.852 -3.335
CL3 H4 H H 0.000 -7.841 -2.311 -4.229
CL3 C5 C CR16 0.000 -8.037 -2.052 -2.130
CL3 H5 H H 0.000 -8.921 -2.674 -2.063
CL3 C6 C CR6 0.000 -7.509 -1.451 -0.968
CL3 N1 N NRD6 0.000 -6.435 -0.694 -1.032
CL3 C10 C CR6 0.000 -8.171 -1.676 0.339
CL3 C21 C CR16 0.000 -7.405 -1.866 1.487
CL3 H21 H H 0.000 -6.324 -1.851 1.426
CL3 C20 C CR16 0.000 -8.026 -2.075 2.702
CL3 H20 H H 0.000 -7.432 -2.222 3.595
CL3 C19 C CR16 0.000 -9.407 -2.097 2.780
CL3 H19 H H 0.000 -9.891 -2.261 3.735
CL3 C18 C CR16 0.000 -10.173 -1.909 1.643
CL3 H18 H H 0.000 -11.254 -1.932 1.709
CL3 C17 C CR16 0.000 -9.562 -1.693 0.424
CL3 H17 H H 0.000 -10.162 -1.537 -0.463
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
CL3 O32 n/a C27 START
CL3 C27 O32 N22 .
CL3 C28 C27 H281 .
CL3 H283 C28 . .
CL3 H282 C28 . .
CL3 H281 C28 . .
CL3 N22 C27 C13 .
CL3 C23 N22 H231 .
CL3 H233 C23 . .
CL3 H232 C23 . .
CL3 H231 C23 . .
CL3 C13 N22 C14 .
CL3 C12 C13 H12 .
CL3 H12 C12 . .
CL3 C14 C13 C15 .
CL3 H14 C14 . .
CL3 C15 C14 C16 .
CL3 H15 C15 . .
CL3 C16 C15 C11 .
CL3 H16 C16 . .
CL3 C11 C16 C7 .
CL3 C7 C11 N8 .
CL3 N2 C7 . .
CL3 N8 C7 N9 .
CL3 N9 N8 C3 .
CL3 C3 N9 C4 .
CL3 C4 C3 C5 .
CL3 H4 C4 . .
CL3 C5 C4 C6 .
CL3 H5 C5 . .
CL3 C6 C5 C10 .
CL3 N1 C6 . .
CL3 C10 C6 C21 .
CL3 C21 C10 C20 .
CL3 H21 C21 . .
CL3 C20 C21 C19 .
CL3 H20 C20 . .
CL3 C19 C20 C18 .
CL3 H19 C19 . .
CL3 C18 C19 C17 .
CL3 H18 C18 . .
CL3 C17 C18 H17 .
CL3 H17 C17 . END
CL3 N1 N2 . ADD
CL3 N2 C3 . ADD
CL3 C10 C17 . ADD
CL3 C11 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
CL3 C27 O32 double 1.220 0.020
CL3 N1 N2 single 1.400 0.020
CL3 N1 C6 double 1.350 0.020
CL3 N2 C3 single 1.337 0.020
CL3 N2 C7 single 1.337 0.020
CL3 C4 C3 single 1.390 0.020
CL3 C3 N9 double 1.350 0.020
CL3 C5 C4 double 1.390 0.020
CL3 H4 C4 single 1.083 0.020
CL3 C6 C5 single 1.390 0.020
CL3 H5 C5 single 1.083 0.020
CL3 C10 C6 single 1.487 0.020
CL3 N8 C7 double 1.350 0.020
CL3 C7 C11 single 1.490 0.020
CL3 N9 N8 single 1.404 0.020
CL3 C10 C17 double 1.390 0.020
CL3 C21 C10 single 1.390 0.020
CL3 C11 C12 double 1.390 0.020
CL3 C11 C16 single 1.390 0.020
CL3 C12 C13 single 1.390 0.020
CL3 H12 C12 single 1.083 0.020
CL3 C14 C13 double 1.390 0.020
CL3 C13 N22 single 1.400 0.020
CL3 C15 C14 single 1.390 0.020
CL3 H14 C14 single 1.083 0.020
CL3 C16 C15 double 1.390 0.020
CL3 H15 C15 single 1.083 0.020
CL3 H16 C16 single 1.083 0.020
CL3 C17 C18 single 1.390 0.020
CL3 H17 C17 single 1.083 0.020
CL3 C18 C19 double 1.390 0.020
CL3 H18 C18 single 1.083 0.020
CL3 C19 C20 single 1.390 0.020
CL3 H19 C19 single 1.083 0.020
CL3 C20 C21 double 1.390 0.020
CL3 H20 C20 single 1.083 0.020
CL3 H21 C21 single 1.083 0.020
CL3 C23 N22 single 1.455 0.020
CL3 N22 C27 single 1.330 0.020
CL3 H231 C23 single 1.059 0.020
CL3 H232 C23 single 1.059 0.020
CL3 H233 C23 single 1.059 0.020
CL3 C28 C27 single 1.500 0.020
CL3 H281 C28 single 1.059 0.020
CL3 H282 C28 single 1.059 0.020
CL3 H283 C28 single 1.059 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
CL3 O32 C27 C28 123.000 3.000
CL3 O32 C27 N22 123.000 3.000
CL3 C28 C27 N22 116.500 3.000
CL3 C27 C28 H283 109.470 3.000
CL3 C27 C28 H282 109.470 3.000
CL3 C27 C28 H281 109.470 3.000
CL3 H283 C28 H282 109.470 3.000
CL3 H283 C28 H281 109.470 3.000
CL3 H282 C28 H281 109.470 3.000
CL3 C27 N22 C23 127.000 3.000
CL3 C27 N22 C13 120.000 3.000
CL3 C23 N22 C13 120.000 3.000
CL3 N22 C23 H233 109.470 3.000
CL3 N22 C23 H232 109.470 3.000
CL3 N22 C23 H231 109.470 3.000
CL3 H233 C23 H232 109.470 3.000
CL3 H233 C23 H231 109.470 3.000
CL3 H232 C23 H231 109.470 3.000
CL3 N22 C13 C12 120.000 3.000
CL3 N22 C13 C14 120.000 3.000
CL3 C12 C13 C14 120.000 3.000
CL3 C13 C12 H12 120.000 3.000
CL3 C13 C12 C11 120.000 3.000
CL3 H12 C12 C11 120.000 3.000
CL3 C13 C14 H14 120.000 3.000
CL3 C13 C14 C15 120.000 3.000
CL3 H14 C14 C15 120.000 3.000
CL3 C14 C15 H15 120.000 3.000
CL3 C14 C15 C16 120.000 3.000
CL3 H15 C15 C16 120.000 3.000
CL3 C15 C16 H16 120.000 3.000
CL3 C15 C16 C11 120.000 3.000
CL3 H16 C16 C11 120.000 3.000
CL3 C16 C11 C7 120.000 3.000
CL3 C16 C11 C12 120.000 3.000
CL3 C7 C11 C12 120.000 3.000
CL3 C11 C7 N2 108.000 3.000
CL3 C11 C7 N8 126.000 3.000
CL3 N2 C7 N8 108.000 3.000
CL3 C7 N2 N1 120.000 3.000
CL3 C7 N2 C3 108.000 3.000
CL3 N1 N2 C3 120.000 3.000
CL3 C7 N8 N9 108.000 3.000
CL3 N8 N9 C3 108.000 3.000
CL3 N9 C3 C4 132.000 3.000
CL3 N9 C3 N2 108.000 3.000
CL3 C4 C3 N2 120.000 3.000
CL3 C3 C4 H4 120.000 3.000
CL3 C3 C4 C5 120.000 3.000
CL3 H4 C4 C5 120.000 3.000
CL3 C4 C5 H5 120.000 3.000
CL3 C4 C5 C6 120.000 3.000
CL3 H5 C5 C6 120.000 3.000
CL3 C5 C6 N1 120.000 3.000
CL3 C5 C6 C10 120.000 3.000
CL3 N1 C6 C10 120.000 3.000
CL3 C6 N1 N2 120.000 3.000
CL3 C6 C10 C21 120.000 3.000
CL3 C6 C10 C17 120.000 3.000
CL3 C21 C10 C17 120.000 3.000
CL3 C10 C21 H21 120.000 3.000
CL3 C10 C21 C20 120.000 3.000
CL3 H21 C21 C20 120.000 3.000
CL3 C21 C20 H20 120.000 3.000
CL3 C21 C20 C19 120.000 3.000
CL3 H20 C20 C19 120.000 3.000
CL3 C20 C19 H19 120.000 3.000
CL3 C20 C19 C18 120.000 3.000
CL3 H19 C19 C18 120.000 3.000
CL3 C19 C18 H18 120.000 3.000
CL3 C19 C18 C17 120.000 3.000
CL3 H18 C18 C17 120.000 3.000
CL3 C18 C17 H17 120.000 3.000
CL3 C18 C17 C10 120.000 3.000
CL3 H17 C17 C10 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
CL3 var_1 O32 C27 C28 H281 -0.059 20.000 1
CL3 CONST_1 O32 C27 N22 C13 0.000 0.000 0
CL3 var_2 C27 N22 C23 H231 0.154 20.000 1
CL3 var_3 C27 N22 C13 C14 94.819 20.000 1
CL3 CONST_2 N22 C13 C12 C11 180.000 0.000 0
CL3 CONST_3 N22 C13 C14 C15 180.000 0.000 0
CL3 CONST_4 C13 C14 C15 C16 0.000 0.000 0
CL3 CONST_5 C14 C15 C16 C11 0.000 0.000 0
CL3 CONST_6 C15 C16 C11 C7 180.000 0.000 0
CL3 CONST_7 C16 C11 C12 C13 0.000 0.000 0
CL3 var_4 C16 C11 C7 N8 140.300 20.000 1
CL3 CONST_8 C11 C7 N2 N1 0.000 0.000 0
CL3 CONST_9 C7 N2 C3 N9 0.000 0.000 0
CL3 CONST_10 C11 C7 N8 N9 180.000 0.000 0
CL3 CONST_11 C7 N8 N9 C3 0.000 0.000 0
CL3 CONST_12 N8 N9 C3 C4 180.000 0.000 0
CL3 CONST_13 N9 C3 C4 C5 180.000 0.000 0
CL3 CONST_14 C3 C4 C5 C6 0.000 0.000 0
CL3 CONST_15 C4 C5 C6 C10 180.000 0.000 0
CL3 CONST_16 C5 C6 N1 N2 0.000 0.000 0
CL3 CONST_17 C6 N1 N2 C7 180.000 0.000 0
CL3 CONST_18 C5 C6 C10 C21 180.000 0.000 0
CL3 CONST_19 C6 C10 C17 C18 180.000 0.000 0
CL3 CONST_20 C6 C10 C21 C20 180.000 0.000 0
CL3 CONST_21 C10 C21 C20 C19 0.000 0.000 0
CL3 CONST_22 C21 C20 C19 C18 0.000 0.000 0
CL3 CONST_23 C20 C19 C18 C17 0.000 0.000 0
CL3 CONST_24 C19 C18 C17 C10 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
CL3 plan-1 N1 0.020
CL3 plan-1 N2 0.020
CL3 plan-1 C6 0.020
CL3 plan-1 C4 0.020
CL3 plan-1 C5 0.020
CL3 plan-1 C3 0.020
CL3 plan-1 C7 0.020
CL3 plan-1 N8 0.020
CL3 plan-1 N9 0.020
CL3 plan-1 H4 0.020
CL3 plan-1 H5 0.020
CL3 plan-1 C10 0.020
CL3 plan-1 C11 0.020
CL3 plan-2 C10 0.020
CL3 plan-2 C6 0.020
CL3 plan-2 C17 0.020
CL3 plan-2 C21 0.020
CL3 plan-2 C18 0.020
CL3 plan-2 C19 0.020
CL3 plan-2 C20 0.020
CL3 plan-2 H17 0.020
CL3 plan-2 H18 0.020
CL3 plan-2 H19 0.020
CL3 plan-2 H20 0.020
CL3 plan-2 H21 0.020
CL3 plan-3 C11 0.020
CL3 plan-3 C7 0.020
CL3 plan-3 C12 0.020
CL3 plan-3 C16 0.020
CL3 plan-3 C13 0.020
CL3 plan-3 C14 0.020
CL3 plan-3 C15 0.020
CL3 plan-3 H12 0.020
CL3 plan-3 N22 0.020
CL3 plan-3 H14 0.020
CL3 plan-3 H15 0.020
CL3 plan-3 H16 0.020
CL3 plan-4 N22 0.020
CL3 plan-4 C13 0.020
CL3 plan-4 C23 0.020
CL3 plan-4 C27 0.020
CL3 plan-5 C27 0.020
CL3 plan-5 O32 0.020
CL3 plan-5 N22 0.020
CL3 plan-5 C28 0.020
# ------------------------------------------------------
|
