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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
2LG 2LG '2-CHLORO-N-(3-CYANO-5,6-DIHYDRO-4H-C' non-polymer 48 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2LG
#
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
2LG O24 O OS 0.000 0.000 0.000 0.000
2LG S20 S ST 0.000 -0.321 -0.957 -1.000
2LG O23 O OS 0.000 0.415 -2.141 -1.273
2LG N22 N N 0.000 -0.369 -0.118 -2.427
2LG C25 C CH2 0.000 -0.180 -0.822 -3.698
2LG H251 H H 0.000 -1.068 -0.693 -4.320
2LG H252 H H 0.000 -0.025 -1.886 -3.504
2LG C27 C CH3 0.000 1.040 -0.250 -4.422
2LG H273 H H 0.000 1.904 -0.375 -3.820
2LG H272 H H 0.000 1.179 -0.758 -5.343
2LG H271 H H 0.000 0.891 0.783 -4.611
2LG C26 C CH2 0.000 -0.598 1.329 -2.418
2LG H261 H H 0.000 -0.023 1.793 -3.222
2LG H262 H H 0.000 -0.278 1.742 -1.459
2LG C28 C CH3 0.000 -2.087 1.610 -2.626
2LG H283 H H 0.000 -2.400 1.210 -3.557
2LG H282 H H 0.000 -2.648 1.161 -1.846
2LG H281 H H 0.000 -2.257 2.657 -2.621
2LG C17 C CR6 0.000 -1.964 -1.486 -0.646
2LG C15 C CR16 0.000 -2.800 -0.682 0.100
2LG H15 H H 0.000 -2.446 0.272 0.472
2LG C21 C CR16 0.000 -2.410 -2.711 -1.111
2LG H21 H H 0.000 -1.747 -3.340 -1.692
2LG C18 C CR16 0.000 -3.698 -3.135 -0.840
2LG H18 H H 0.000 -4.041 -4.094 -1.208
2LG C16 C CR6 0.000 -4.549 -2.337 -0.099
2LG CL19 CL CL 0.000 -6.165 -2.870 0.243
2LG C13 C CR6 0.000 -4.104 -1.099 0.374
2LG C12 C C 0.000 -5.007 -0.240 1.167
2LG O14 O O 0.000 -6.141 -0.609 1.408
2LG N10 N NH1 0.000 -4.575 0.953 1.622
2LG H10 H H 0.000 -3.634 1.259 1.423
2LG C7 C CR5 0.000 -5.423 1.759 2.365
2LG S5 S S2 0.000 -7.061 1.455 2.833
2LG C2 C CR5 0.000 -7.388 2.950 3.734
2LG C6 C CH2 0.000 -8.447 3.681 4.515
2LG H61 H H 0.000 -8.543 3.292 5.531
2LG H62 H H 0.000 -9.419 3.640 4.018
2LG C9 C CH2 0.000 -7.953 5.143 4.565
2LG H91 H H 0.000 -8.174 5.639 5.513
2LG H92 H H 0.000 -8.331 5.752 3.741
2LG C4 C CH2 0.000 -6.429 4.967 4.420
2LG H42 H H 0.000 -5.940 4.900 5.394
2LG H41 H H 0.000 -5.986 5.784 3.847
2LG C1 C CR5 0.000 -6.242 3.651 3.662
2LG C3 C CR5 0.000 -5.163 3.001 2.918
2LG C8 C CSP 0.000 -3.885 3.628 2.765
2LG N11 N NS 0.000 -2.871 4.126 2.643
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
2LG O24 n/a S20 START
2LG S20 O24 C17 .
2LG O23 S20 . .
2LG N22 S20 C26 .
2LG C25 N22 C27 .
2LG H251 C25 . .
2LG H252 C25 . .
2LG C27 C25 H271 .
2LG H273 C27 . .
2LG H272 C27 . .
2LG H271 C27 . .
2LG C26 N22 C28 .
2LG H261 C26 . .
2LG H262 C26 . .
2LG C28 C26 H281 .
2LG H283 C28 . .
2LG H282 C28 . .
2LG H281 C28 . .
2LG C17 S20 C21 .
2LG C15 C17 H15 .
2LG H15 C15 . .
2LG C21 C17 C18 .
2LG H21 C21 . .
2LG C18 C21 C16 .
2LG H18 C18 . .
2LG C16 C18 C13 .
2LG CL19 C16 . .
2LG C13 C16 C12 .
2LG C12 C13 N10 .
2LG O14 C12 . .
2LG N10 C12 C7 .
2LG H10 N10 . .
2LG C7 N10 S5 .
2LG S5 C7 C2 .
2LG C2 S5 C1 .
2LG C6 C2 C9 .
2LG H61 C6 . .
2LG H62 C6 . .
2LG C9 C6 C4 .
2LG H91 C9 . .
2LG H92 C9 . .
2LG C4 C9 H41 .
2LG H42 C4 . .
2LG H41 C4 . .
2LG C1 C2 C3 .
2LG C3 C1 C8 .
2LG C8 C3 N11 .
2LG N11 C8 . END
2LG C4 C1 . ADD
2LG C7 C3 . ADD
2LG C13 C15 . 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
2LG C4 C1 single 1.510 0.020
2LG C4 C9 single 1.524 0.020
2LG H41 C4 single 1.092 0.020
2LG H42 C4 single 1.092 0.020
2LG C6 C2 single 1.510 0.020
2LG C9 C6 single 1.524 0.020
2LG H61 C6 single 1.092 0.020
2LG H62 C6 single 1.092 0.020
2LG C7 C3 double 1.490 0.020
2LG S5 C7 single 1.745 0.020
2LG C7 N10 single 1.350 0.020
2LG C8 C3 single 1.335 0.020
2LG N11 C8 triple 1.158 0.020
2LG C13 C15 double 1.390 0.020
2LG C12 C13 single 1.500 0.020
2LG C13 C16 single 1.487 0.020
2LG C15 C17 single 1.390 0.020
2LG H15 C15 single 1.083 0.020
2LG C21 C17 double 1.390 0.020
2LG C17 S20 single 1.595 0.020
2LG C18 C21 single 1.390 0.020
2LG H21 C21 single 1.083 0.020
2LG C28 C26 single 1.513 0.020
2LG C26 N22 single 1.455 0.020
2LG H261 C26 single 1.092 0.020
2LG H262 C26 single 1.092 0.020
2LG H281 C28 single 1.059 0.020
2LG H282 C28 single 1.059 0.020
2LG H283 C28 single 1.059 0.020
2LG C1 C2 double 1.490 0.020
2LG C3 C1 single 1.490 0.020
2LG C2 S5 single 1.745 0.020
2LG H91 C9 single 1.092 0.020
2LG H92 C9 single 1.092 0.020
2LG N10 C12 single 1.330 0.020
2LG H10 N10 single 1.010 0.020
2LG O14 C12 double 1.220 0.020
2LG C16 C18 double 1.390 0.020
2LG CL19 C16 single 1.795 0.020
2LG H18 C18 single 1.083 0.020
2LG N22 S20 single 1.520 0.020
2LG O23 S20 double 1.436 0.020
2LG S20 O24 double 1.436 0.020
2LG C25 N22 single 1.455 0.020
2LG C27 C25 single 1.513 0.020
2LG H251 C25 single 1.092 0.020
2LG H252 C25 single 1.092 0.020
2LG H271 C27 single 1.059 0.020
2LG H272 C27 single 1.059 0.020
2LG H273 C27 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
2LG O24 S20 O23 109.500 3.000
2LG O24 S20 N22 109.500 3.000
2LG O24 S20 C17 109.500 3.000
2LG O23 S20 N22 109.500 3.000
2LG O23 S20 C17 109.500 3.000
2LG N22 S20 C17 109.500 3.000
2LG S20 N22 C25 120.000 3.000
2LG S20 N22 C26 120.000 3.000
2LG C25 N22 C26 120.000 3.000
2LG N22 C25 H251 109.470 3.000
2LG N22 C25 H252 109.470 3.000
2LG N22 C25 C27 109.500 3.000
2LG H251 C25 H252 107.900 3.000
2LG H251 C25 C27 109.470 3.000
2LG H252 C25 C27 109.470 3.000
2LG C25 C27 H273 109.470 3.000
2LG C25 C27 H272 109.470 3.000
2LG C25 C27 H271 109.470 3.000
2LG H273 C27 H272 109.470 3.000
2LG H273 C27 H271 109.470 3.000
2LG H272 C27 H271 109.470 3.000
2LG N22 C26 H261 109.470 3.000
2LG N22 C26 H262 109.470 3.000
2LG N22 C26 C28 109.500 3.000
2LG H261 C26 H262 107.900 3.000
2LG H261 C26 C28 109.470 3.000
2LG H262 C26 C28 109.470 3.000
2LG C26 C28 H283 109.470 3.000
2LG C26 C28 H282 109.470 3.000
2LG C26 C28 H281 109.470 3.000
2LG H283 C28 H282 109.470 3.000
2LG H283 C28 H281 109.470 3.000
2LG H282 C28 H281 109.470 3.000
2LG S20 C17 C15 120.000 3.000
2LG S20 C17 C21 120.000 3.000
2LG C15 C17 C21 120.000 3.000
2LG C17 C15 H15 120.000 3.000
2LG C17 C15 C13 120.000 3.000
2LG H15 C15 C13 120.000 3.000
2LG C17 C21 H21 120.000 3.000
2LG C17 C21 C18 120.000 3.000
2LG H21 C21 C18 120.000 3.000
2LG C21 C18 H18 120.000 3.000
2LG C21 C18 C16 120.000 3.000
2LG H18 C18 C16 120.000 3.000
2LG C18 C16 CL19 120.000 3.000
2LG C18 C16 C13 120.000 3.000
2LG CL19 C16 C13 120.000 3.000
2LG C16 C13 C12 120.000 3.000
2LG C16 C13 C15 120.000 3.000
2LG C12 C13 C15 120.000 3.000
2LG C13 C12 O14 120.500 3.000
2LG C13 C12 N10 120.000 3.000
2LG O14 C12 N10 123.000 3.000
2LG C12 N10 H10 120.000 3.000
2LG C12 N10 C7 120.000 3.000
2LG H10 N10 C7 120.000 3.000
2LG N10 C7 S5 108.000 3.000
2LG N10 C7 C3 108.000 3.000
2LG S5 C7 C3 108.000 3.000
2LG C7 S5 C2 99.436 3.000
2LG S5 C2 C6 108.000 3.000
2LG S5 C2 C1 108.000 3.000
2LG C6 C2 C1 126.000 3.000
2LG C2 C6 H61 109.470 3.000
2LG C2 C6 H62 109.470 3.000
2LG C2 C6 C9 109.470 3.000
2LG H61 C6 H62 107.900 3.000
2LG H61 C6 C9 109.470 3.000
2LG H62 C6 C9 109.470 3.000
2LG C6 C9 H91 109.470 3.000
2LG C6 C9 H92 109.470 3.000
2LG C6 C9 C4 111.000 3.000
2LG H91 C9 H92 107.900 3.000
2LG H91 C9 C4 109.470 3.000
2LG H92 C9 C4 109.470 3.000
2LG C9 C4 H42 109.470 3.000
2LG C9 C4 H41 109.470 3.000
2LG C9 C4 C1 109.470 3.000
2LG H42 C4 H41 107.900 3.000
2LG H42 C4 C1 109.470 3.000
2LG H41 C4 C1 109.470 3.000
2LG C2 C1 C3 108.000 3.000
2LG C2 C1 C4 126.000 3.000
2LG C3 C1 C4 126.000 3.000
2LG C1 C3 C8 108.000 3.000
2LG C1 C3 C7 108.000 3.000
2LG C8 C3 C7 108.000 3.000
2LG C3 C8 N11 180.000 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
2LG var_1 O24 S20 N22 C26 -22.581 20.000 1
2LG var_2 S20 N22 C25 C27 -119.986 20.000 1
2LG var_3 N22 C25 C27 H271 -59.990 20.000 3
2LG var_4 S20 N22 C26 C28 -95.028 20.000 1
2LG var_5 N22 C26 C28 H281 -179.978 20.000 3
2LG var_6 O24 S20 C17 C21 -157.408 20.000 1
2LG CONST_1 S20 C17 C15 C13 180.000 0.000 0
2LG CONST_2 S20 C17 C21 C18 180.000 0.000 0
2LG CONST_3 C17 C21 C18 C16 0.000 0.000 0
2LG CONST_4 C21 C18 C16 C13 0.000 0.000 0
2LG CONST_5 C18 C16 C13 C12 180.000 0.000 0
2LG CONST_6 C16 C13 C15 C17 0.000 0.000 0
2LG var_7 C16 C13 C12 N10 179.960 20.000 1
2LG CONST_7 C13 C12 N10 C7 180.000 0.000 0
2LG var_8 C12 N10 C7 S5 0.093 20.000 1
2LG CONST_8 N10 C7 C3 C1 180.000 0.000 0
2LG CONST_9 N10 C7 S5 C2 180.000 0.000 0
2LG CONST_10 C7 S5 C2 C1 0.000 0.000 0
2LG var_9 S5 C2 C6 C9 -150.000 20.000 2
2LG var_10 C2 C6 C9 C4 -30.000 20.000 3
2LG var_11 C6 C9 C4 C1 30.000 20.000 3
2LG var_12 C9 C4 C1 C2 -30.000 20.000 2
2LG CONST_11 S5 C2 C1 C3 0.000 0.000 0
2LG CONST_12 C2 C1 C3 C8 180.000 0.000 0
2LG var_13 C1 C3 C8 N11 92.808 20.000 1
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
2LG chir_01 S20 C17 N22 O23 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
2LG plan-1 C7 0.020
2LG plan-1 C3 0.020
2LG plan-1 S5 0.020
2LG plan-1 N10 0.020
2LG plan-1 C1 0.020
2LG plan-1 C2 0.020
2LG plan-1 C4 0.020
2LG plan-1 C6 0.020
2LG plan-1 C8 0.020
2LG plan-1 H10 0.020
2LG plan-2 C13 0.020
2LG plan-2 C15 0.020
2LG plan-2 C12 0.020
2LG plan-2 C16 0.020
2LG plan-2 C17 0.020
2LG plan-2 C21 0.020
2LG plan-2 C18 0.020
2LG plan-2 H15 0.020
2LG plan-2 S20 0.020
2LG plan-2 H21 0.020
2LG plan-2 CL19 0.020
2LG plan-2 H18 0.020
2LG plan-3 N10 0.020
2LG plan-3 C7 0.020
2LG plan-3 C12 0.020
2LG plan-3 H10 0.020
2LG plan-4 C12 0.020
2LG plan-4 C13 0.020
2LG plan-4 N10 0.020
2LG plan-4 O14 0.020
2LG plan-4 H10 0.020
2LG plan-5 N22 0.020
2LG plan-5 C26 0.020
2LG plan-5 S20 0.020
2LG plan-5 C25 0.020
# ------------------------------------------------------
|
