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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
2C5 2C5 '"2-CHLORO-5-(3-CHLORO-PHENYL)-6-[(4-' non-polymer 50 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2C5
#
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
2C5 CL2 CL CL 0.000 0.000 0.000 0.000
2C5 C6 C CR6 0.000 -1.466 -0.925 0.097
2C5 N2 N NRD6 0.000 -2.556 -0.369 0.590
2C5 C17 C CR6 0.000 -1.478 -2.250 -0.350
2C5 C9 C CSP 0.000 -0.292 -2.847 -0.885
2C5 N5 N NS 0.000 0.650 -3.321 -1.310
2C5 C14 C CR16 0.000 -2.666 -2.983 -0.265
2C5 HC14 H H 0.000 -2.711 -4.010 -0.605
2C5 C13 C CR6 0.000 -3.791 -2.354 0.268
2C5 C3 C CR6 0.000 -5.078 -3.084 0.381
2C5 C7 C CR16 0.000 -5.139 -4.289 1.080
2C5 HC7 H H 0.000 -4.246 -4.696 1.539
2C5 C53 C CR6 0.000 -6.341 -4.963 1.186
2C5 CL1 CL CL 0.000 -6.421 -6.459 2.061
2C5 C4 C CR16 0.000 -6.228 -2.572 -0.214
2C5 HC4 H H 0.000 -6.185 -1.638 -0.761
2C5 C2 C CR16 0.000 -7.422 -3.256 -0.107
2C5 HC2 H H 0.000 -8.316 -2.857 -0.571
2C5 C52 C CR16 0.000 -7.480 -4.447 0.590
2C5 HC52 H H 0.000 -8.419 -4.980 0.672
2C5 C11 C CR6 0.000 -3.693 -1.027 0.686
2C5 C1 C CH2 0.000 -4.904 -0.338 1.259
2C5 HC11 H H 0.000 -4.592 0.340 2.057
2C5 HC12 H H 0.000 -5.589 -1.086 1.665
2C5 O2 O O2 0.000 -5.562 0.405 0.231
2C5 C38 C CH1 0.000 -6.695 1.031 0.833
2C5 HC38 H H 0.000 -7.059 0.409 1.664
2C5 C12 C CR5 0.000 -6.299 2.388 1.357
2C5 C10 C CR15 0.000 -6.894 3.067 2.356
2C5 HC10 H H 0.000 -7.749 2.735 2.931
2C5 N4 N NR5 0.000 -5.260 3.162 0.915
2C5 C15 C CH3 0.000 -4.326 2.829 -0.162
2C5 H153 H H 0.000 -4.814 2.211 -0.867
2C5 H152 H H 0.000 -4.003 3.720 -0.631
2C5 H151 H H 0.000 -3.494 2.318 0.245
2C5 C5 C CR15 0.000 -5.262 4.292 1.653
2C5 HC5 H H 0.000 -4.566 5.116 1.549
2C5 N3 N NRD5 0.000 -6.241 4.229 2.514
2C5 C40 C CR6 0.000 -7.788 1.188 -0.192
2C5 C47 C CR16 0.000 -7.462 1.462 -1.509
2C5 HC47 H H 0.000 -6.423 1.565 -1.797
2C5 C46 C CR16 0.000 -8.457 1.602 -2.455
2C5 HC46 H H 0.000 -8.200 1.809 -3.486
2C5 C45 C CR6 0.000 -9.795 1.477 -2.078
2C5 C65 C CSP 0.000 -10.833 1.626 -3.053
2C5 N1 N NS 0.000 -11.657 1.744 -3.827
2C5 C44 C CR16 0.000 -10.117 1.206 -0.747
2C5 HC44 H H 0.000 -11.154 1.107 -0.449
2C5 C43 C CR16 0.000 -9.113 1.064 0.187
2C5 HC43 H H 0.000 -9.361 0.854 1.220
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
2C5 CL2 n/a C6 START
2C5 C6 CL2 C17 .
2C5 N2 C6 . .
2C5 C17 C6 C14 .
2C5 C9 C17 N5 .
2C5 N5 C9 . .
2C5 C14 C17 C13 .
2C5 HC14 C14 . .
2C5 C13 C14 C11 .
2C5 C3 C13 C4 .
2C5 C7 C3 C53 .
2C5 HC7 C7 . .
2C5 C53 C7 CL1 .
2C5 CL1 C53 . .
2C5 C4 C3 C2 .
2C5 HC4 C4 . .
2C5 C2 C4 C52 .
2C5 HC2 C2 . .
2C5 C52 C2 HC52 .
2C5 HC52 C52 . .
2C5 C11 C13 C1 .
2C5 C1 C11 O2 .
2C5 HC11 C1 . .
2C5 HC12 C1 . .
2C5 O2 C1 C38 .
2C5 C38 O2 C40 .
2C5 HC38 C38 . .
2C5 C12 C38 N4 .
2C5 C10 C12 HC10 .
2C5 HC10 C10 . .
2C5 N4 C12 C5 .
2C5 C15 N4 H151 .
2C5 H153 C15 . .
2C5 H152 C15 . .
2C5 H151 C15 . .
2C5 C5 N4 N3 .
2C5 HC5 C5 . .
2C5 N3 C5 . .
2C5 C40 C38 C47 .
2C5 C47 C40 C46 .
2C5 HC47 C47 . .
2C5 C46 C47 C45 .
2C5 HC46 C46 . .
2C5 C45 C46 C44 .
2C5 C65 C45 N1 .
2C5 N1 C65 . .
2C5 C44 C45 C43 .
2C5 HC44 C44 . .
2C5 C43 C44 HC43 .
2C5 HC43 C43 . END
2C5 C40 C43 . ADD
2C5 C52 C53 . ADD
2C5 N3 C10 . ADD
2C5 N2 C11 . 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
2C5 C38 O2 single 1.426 0.020
2C5 O2 C1 single 1.426 0.020
2C5 C40 C38 single 1.480 0.020
2C5 C12 C38 single 1.480 0.020
2C5 HC38 C38 single 1.099 0.020
2C5 C40 C43 double 1.390 0.020
2C5 C47 C40 single 1.390 0.020
2C5 C43 C44 single 1.390 0.020
2C5 HC43 C43 single 1.083 0.020
2C5 C44 C45 double 1.390 0.020
2C5 HC44 C44 single 1.083 0.020
2C5 C45 C46 single 1.390 0.020
2C5 C65 C45 single 1.285 0.020
2C5 C46 C47 double 1.390 0.020
2C5 HC46 C46 single 1.083 0.020
2C5 HC47 C47 single 1.083 0.020
2C5 C52 C53 double 1.390 0.020
2C5 C52 C2 single 1.390 0.020
2C5 HC52 C52 single 1.083 0.020
2C5 CL1 C53 single 1.795 0.020
2C5 C53 C7 single 1.390 0.020
2C5 N1 C65 triple 1.158 0.020
2C5 C7 C3 double 1.390 0.020
2C5 HC7 C7 single 1.083 0.020
2C5 C2 C4 double 1.390 0.020
2C5 HC2 C2 single 1.083 0.020
2C5 C4 C3 single 1.390 0.020
2C5 C3 C13 single 1.487 0.020
2C5 HC4 C4 single 1.083 0.020
2C5 C1 C11 single 1.511 0.020
2C5 HC11 C1 single 1.092 0.020
2C5 HC12 C1 single 1.092 0.020
2C5 N3 C10 single 1.350 0.020
2C5 N3 C5 double 1.350 0.020
2C5 C10 C12 double 1.387 0.020
2C5 HC10 C10 single 1.083 0.020
2C5 N4 C12 single 1.337 0.020
2C5 C5 N4 single 1.337 0.020
2C5 C15 N4 single 1.485 0.020
2C5 HC5 C5 single 1.083 0.020
2C5 H151 C15 single 1.059 0.020
2C5 H152 C15 single 1.059 0.020
2C5 H153 C15 single 1.059 0.020
2C5 N2 C11 double 1.350 0.020
2C5 N2 C6 single 1.350 0.020
2C5 C11 C13 single 1.487 0.020
2C5 C13 C14 double 1.390 0.020
2C5 C14 C17 single 1.390 0.020
2C5 HC14 C14 single 1.083 0.020
2C5 C17 C6 double 1.487 0.020
2C5 C9 C17 single 1.285 0.020
2C5 C6 CL2 single 1.795 0.020
2C5 N5 C9 triple 1.158 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
2C5 CL2 C6 N2 120.000 3.000
2C5 CL2 C6 C17 120.000 3.000
2C5 N2 C6 C17 120.000 3.000
2C5 C6 N2 C11 120.000 3.000
2C5 C6 C17 C9 120.000 3.000
2C5 C6 C17 C14 120.000 3.000
2C5 C9 C17 C14 120.000 3.000
2C5 C17 C9 N5 180.000 3.000
2C5 C17 C14 HC14 120.000 3.000
2C5 C17 C14 C13 120.000 3.000
2C5 HC14 C14 C13 120.000 3.000
2C5 C14 C13 C3 120.000 3.000
2C5 C14 C13 C11 120.000 3.000
2C5 C3 C13 C11 120.000 3.000
2C5 C13 C3 C7 120.000 3.000
2C5 C13 C3 C4 120.000 3.000
2C5 C7 C3 C4 120.000 3.000
2C5 C3 C7 HC7 120.000 3.000
2C5 C3 C7 C53 120.000 3.000
2C5 HC7 C7 C53 120.000 3.000
2C5 C7 C53 CL1 120.000 3.000
2C5 C7 C53 C52 120.000 3.000
2C5 CL1 C53 C52 120.000 3.000
2C5 C3 C4 HC4 120.000 3.000
2C5 C3 C4 C2 120.000 3.000
2C5 HC4 C4 C2 120.000 3.000
2C5 C4 C2 HC2 120.000 3.000
2C5 C4 C2 C52 120.000 3.000
2C5 HC2 C2 C52 120.000 3.000
2C5 C2 C52 HC52 120.000 3.000
2C5 C2 C52 C53 120.000 3.000
2C5 HC52 C52 C53 120.000 3.000
2C5 C13 C11 C1 120.000 3.000
2C5 C13 C11 N2 120.000 3.000
2C5 C1 C11 N2 120.000 3.000
2C5 C11 C1 HC11 109.470 3.000
2C5 C11 C1 HC12 109.470 3.000
2C5 C11 C1 O2 109.470 3.000
2C5 HC11 C1 HC12 107.900 3.000
2C5 HC11 C1 O2 109.470 3.000
2C5 HC12 C1 O2 109.470 3.000
2C5 C1 O2 C38 111.800 3.000
2C5 O2 C38 HC38 109.470 3.000
2C5 O2 C38 C12 109.500 3.000
2C5 O2 C38 C40 109.470 3.000
2C5 HC38 C38 C12 109.470 3.000
2C5 HC38 C38 C40 109.470 3.000
2C5 C12 C38 C40 109.500 3.000
2C5 C38 C12 C10 108.000 3.000
2C5 C38 C12 N4 126.000 3.000
2C5 C10 C12 N4 108.000 3.000
2C5 C12 C10 HC10 126.000 3.000
2C5 C12 C10 N3 108.000 3.000
2C5 HC10 C10 N3 126.000 3.000
2C5 C12 N4 C15 126.000 3.000
2C5 C12 N4 C5 108.000 3.000
2C5 C15 N4 C5 126.000 3.000
2C5 N4 C15 H153 109.470 3.000
2C5 N4 C15 H152 109.470 3.000
2C5 N4 C15 H151 109.470 3.000
2C5 H153 C15 H152 109.470 3.000
2C5 H153 C15 H151 109.470 3.000
2C5 H152 C15 H151 109.470 3.000
2C5 N4 C5 HC5 126.000 3.000
2C5 N4 C5 N3 108.000 3.000
2C5 HC5 C5 N3 126.000 3.000
2C5 C5 N3 C10 108.000 3.000
2C5 C38 C40 C47 120.000 3.000
2C5 C38 C40 C43 120.000 3.000
2C5 C47 C40 C43 120.000 3.000
2C5 C40 C47 HC47 120.000 3.000
2C5 C40 C47 C46 120.000 3.000
2C5 HC47 C47 C46 120.000 3.000
2C5 C47 C46 HC46 120.000 3.000
2C5 C47 C46 C45 120.000 3.000
2C5 HC46 C46 C45 120.000 3.000
2C5 C46 C45 C65 120.000 3.000
2C5 C46 C45 C44 120.000 3.000
2C5 C65 C45 C44 120.000 3.000
2C5 C45 C65 N1 180.000 3.000
2C5 C45 C44 HC44 120.000 3.000
2C5 C45 C44 C43 120.000 3.000
2C5 HC44 C44 C43 120.000 3.000
2C5 C44 C43 HC43 120.000 3.000
2C5 C44 C43 C40 120.000 3.000
2C5 HC43 C43 C40 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
2C5 CONST_1 CL2 C6 N2 C11 180.000 0.000 0
2C5 CONST_2 C6 N2 C11 C13 0.000 0.000 0
2C5 CONST_3 CL2 C6 C17 C14 180.000 0.000 0
2C5 var_1 C6 C17 C9 N5 -104.646 20.000 1
2C5 CONST_4 C6 C17 C14 C13 0.000 0.000 0
2C5 CONST_5 C17 C14 C13 C11 0.000 0.000 0
2C5 CONST_6 C14 C13 C3 C4 180.000 0.000 0
2C5 CONST_7 C13 C3 C7 C53 180.000 0.000 0
2C5 CONST_8 C3 C7 C53 CL1 180.000 0.000 0
2C5 CONST_9 C13 C3 C4 C2 180.000 0.000 0
2C5 CONST_10 C3 C4 C2 C52 0.000 0.000 0
2C5 CONST_11 C4 C2 C52 C53 0.000 0.000 0
2C5 CONST_12 C2 C52 C53 C7 0.000 0.000 0
2C5 CONST_13 C14 C13 C11 C1 180.000 0.000 0
2C5 var_2 C13 C11 C1 O2 -95.744 20.000 2
2C5 var_3 C11 C1 O2 C38 179.984 20.000 1
2C5 var_4 C1 O2 C38 C40 -149.996 20.000 1
2C5 var_5 O2 C38 C12 N4 24.495 20.000 1
2C5 CONST_14 C38 C12 C10 N3 180.000 0.000 0
2C5 CONST_15 C38 C12 N4 C5 180.000 0.000 0
2C5 var_6 C12 N4 C15 H151 -90.313 20.000 1
2C5 CONST_16 C12 N4 C5 N3 0.000 0.000 0
2C5 CONST_17 N4 C5 N3 C10 0.000 0.000 0
2C5 CONST_18 C5 N3 C10 C12 0.000 0.000 0
2C5 var_7 O2 C38 C40 C47 -35.201 20.000 1
2C5 CONST_19 C38 C40 C43 C44 180.000 0.000 0
2C5 CONST_20 C38 C40 C47 C46 180.000 0.000 0
2C5 CONST_21 C40 C47 C46 C45 0.000 0.000 0
2C5 CONST_22 C47 C46 C45 C44 0.000 0.000 0
2C5 var_8 C46 C45 C65 N1 117.277 20.000 1
2C5 CONST_23 C46 C45 C44 C43 0.000 0.000 0
2C5 CONST_24 C45 C44 C43 C40 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
2C5 chir_01 C38 O2 C40 C12 positiv
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
2C5 plan-1 C40 0.020
2C5 plan-1 C38 0.020
2C5 plan-1 C43 0.020
2C5 plan-1 C47 0.020
2C5 plan-1 C44 0.020
2C5 plan-1 C45 0.020
2C5 plan-1 C46 0.020
2C5 plan-1 HC43 0.020
2C5 plan-1 HC44 0.020
2C5 plan-1 C65 0.020
2C5 plan-1 HC46 0.020
2C5 plan-1 HC47 0.020
2C5 plan-2 C52 0.020
2C5 plan-2 C53 0.020
2C5 plan-2 C2 0.020
2C5 plan-2 HC52 0.020
2C5 plan-2 C7 0.020
2C5 plan-2 C3 0.020
2C5 plan-2 C4 0.020
2C5 plan-2 CL1 0.020
2C5 plan-2 HC7 0.020
2C5 plan-2 HC2 0.020
2C5 plan-2 C13 0.020
2C5 plan-2 HC4 0.020
2C5 plan-3 N3 0.020
2C5 plan-3 C10 0.020
2C5 plan-3 C5 0.020
2C5 plan-3 C12 0.020
2C5 plan-3 N4 0.020
2C5 plan-3 HC10 0.020
2C5 plan-3 C38 0.020
2C5 plan-3 C15 0.020
2C5 plan-3 HC5 0.020
2C5 plan-4 N2 0.020
2C5 plan-4 C11 0.020
2C5 plan-4 C6 0.020
2C5 plan-4 C13 0.020
2C5 plan-4 C14 0.020
2C5 plan-4 C17 0.020
2C5 plan-4 C1 0.020
2C5 plan-4 C3 0.020
2C5 plan-4 HC14 0.020
2C5 plan-4 C9 0.020
2C5 plan-4 CL2 0.020
# ------------------------------------------------------
|
