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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
2E1 2E1 '5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-E' non-polymer 45 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2E1
#
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
2E1 CL25 CL CL 0.000 0.000 0.000 0.000
2E1 C12 C CR6 0.000 -1.559 0.363 -0.673
2E1 C11 C CR16 0.000 -2.624 0.629 0.164
2E1 H11 H H 0.000 -2.487 0.612 1.238
2E1 C13 C CR6 0.000 -1.731 0.386 -2.052
2E1 O24 O OH1 0.000 -0.677 0.124 -2.870
2E1 HA H H 0.000 -0.640 -0.825 -3.052
2E1 C14 C CR16 0.000 -2.973 0.674 -2.596
2E1 H14 H H 0.000 -3.102 0.693 -3.671
2E1 C15 C CR6 0.000 -4.049 0.937 -1.766
2E1 O23 O OH1 0.000 -5.267 1.220 -2.298
2E1 H23 H H 0.000 -5.731 0.395 -2.496
2E1 C6 C CR6 0.000 -3.877 0.920 -0.377
2E1 C4 C CR5 0.000 -5.021 1.205 0.516
2E1 C3 C CR5 0.000 -6.005 0.315 0.909
2E1 N21 N NT 0.000 -6.130 -1.031 0.546
2E1 C20 C CH2 0.000 -5.007 -1.331 -0.351
2E1 H202 H H 0.000 -4.069 -1.070 0.144
2E1 H201 H H 0.000 -5.109 -0.746 -1.267
2E1 C17 C CH2 0.000 -5.923 -1.818 1.767
2E1 H171 H H 0.000 -6.727 -1.606 2.475
2E1 H172 H H 0.000 -4.964 -1.546 2.215
2E1 C16 C CH2 0.000 -5.923 -3.309 1.424
2E1 H161 H H 0.000 -6.862 -3.566 0.932
2E1 H162 H H 0.000 -5.823 -3.891 2.343
2E1 N24 N NH1 0.000 -4.800 -3.609 0.529
2E1 H24 H H 0.000 -4.032 -4.238 0.717
2E1 C19 C CH2 0.000 -5.007 -2.821 -0.693
2E1 H192 H H 0.000 -5.965 -3.093 -1.142
2E1 H191 H H 0.000 -4.202 -3.033 -1.401
2E1 N5 N NR15 0.000 -5.310 2.397 1.119
2E1 H5 H H 0.000 -4.748 3.266 1.021
2E1 N1 N NRD5 0.000 -6.377 2.287 1.825
2E1 C2 C CR5 0.000 -6.864 1.063 1.752
2E1 C8 C C 0.000 -8.076 0.563 2.427
2E1 O9 O O 0.000 -8.471 -0.566 2.210
2E1 N10 N NH1 0.000 -8.746 1.358 3.285
2E1 H10 H H 0.000 -8.418 2.297 3.464
2E1 C26 C CH2 0.000 -9.950 0.862 3.957
2E1 H261 H H 0.000 -9.697 -0.017 4.553
2E1 H262 H H 0.000 -10.698 0.590 3.209
2E1 C27 C CH3 0.000 -10.512 1.954 4.869
2E1 H273 H H 0.000 -9.787 2.219 5.596
2E1 H272 H H 0.000 -10.758 2.809 4.292
2E1 H271 H H 0.000 -11.384 1.598 5.356
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
2E1 CL25 n/a C12 START
2E1 C12 CL25 C13 .
2E1 C11 C12 H11 .
2E1 H11 C11 . .
2E1 C13 C12 C14 .
2E1 O24 C13 HA .
2E1 HA O24 . .
2E1 C14 C13 C15 .
2E1 H14 C14 . .
2E1 C15 C14 C6 .
2E1 O23 C15 H23 .
2E1 H23 O23 . .
2E1 C6 C15 C4 .
2E1 C4 C6 N5 .
2E1 C3 C4 N21 .
2E1 N21 C3 C17 .
2E1 C20 N21 H201 .
2E1 H202 C20 . .
2E1 H201 C20 . .
2E1 C17 N21 C16 .
2E1 H171 C17 . .
2E1 H172 C17 . .
2E1 C16 C17 N24 .
2E1 H161 C16 . .
2E1 H162 C16 . .
2E1 N24 C16 C19 .
2E1 H24 N24 . .
2E1 C19 N24 H191 .
2E1 H192 C19 . .
2E1 H191 C19 . .
2E1 N5 C4 N1 .
2E1 H5 N5 . .
2E1 N1 N5 C2 .
2E1 C2 N1 C8 .
2E1 C8 C2 N10 .
2E1 O9 C8 . .
2E1 N10 C8 C26 .
2E1 H10 N10 . .
2E1 C26 N10 C27 .
2E1 H261 C26 . .
2E1 H262 C26 . .
2E1 C27 C26 H271 .
2E1 H273 C27 . .
2E1 H272 C27 . .
2E1 H271 C27 . END
2E1 C19 C20 . ADD
2E1 C3 C2 . ADD
2E1 C6 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
2E1 C19 C20 single 1.524 0.020
2E1 C19 N24 single 1.450 0.020
2E1 H191 C19 single 1.092 0.020
2E1 H192 C19 single 1.092 0.020
2E1 C20 N21 single 1.469 0.020
2E1 H201 C20 single 1.092 0.020
2E1 H202 C20 single 1.092 0.020
2E1 C16 C17 single 1.524 0.020
2E1 C17 N21 single 1.469 0.020
2E1 H171 C17 single 1.092 0.020
2E1 H172 C17 single 1.092 0.020
2E1 N24 C16 single 1.450 0.020
2E1 H161 C16 single 1.092 0.020
2E1 H162 C16 single 1.092 0.020
2E1 N21 C3 single 1.455 0.020
2E1 C3 C2 single 1.490 0.020
2E1 C3 C4 double 1.490 0.020
2E1 C8 C2 single 1.490 0.020
2E1 C2 N1 double 1.350 0.020
2E1 O9 C8 double 1.220 0.020
2E1 N10 C8 single 1.330 0.020
2E1 H24 N24 single 1.010 0.020
2E1 C26 N10 single 1.450 0.020
2E1 H10 N10 single 1.010 0.020
2E1 C27 C26 single 1.513 0.020
2E1 H261 C26 single 1.092 0.020
2E1 H262 C26 single 1.092 0.020
2E1 H271 C27 single 1.059 0.020
2E1 H272 C27 single 1.059 0.020
2E1 H273 C27 single 1.059 0.020
2E1 N1 N5 single 1.402 0.020
2E1 N5 C4 single 1.340 0.020
2E1 H5 N5 single 1.040 0.020
2E1 C4 C6 single 1.490 0.020
2E1 C6 C11 double 1.390 0.020
2E1 C6 C15 single 1.487 0.020
2E1 C11 C12 single 1.390 0.020
2E1 H11 C11 single 1.083 0.020
2E1 C12 CL25 single 1.795 0.020
2E1 C13 C12 double 1.487 0.020
2E1 O24 C13 single 1.362 0.020
2E1 C14 C13 single 1.390 0.020
2E1 HA O24 single 0.967 0.020
2E1 C15 C14 double 1.390 0.020
2E1 H14 C14 single 1.083 0.020
2E1 O23 C15 single 1.362 0.020
2E1 H23 O23 single 0.967 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
2E1 CL25 C12 C11 120.000 3.000
2E1 CL25 C12 C13 120.000 3.000
2E1 C11 C12 C13 120.000 3.000
2E1 C12 C11 H11 120.000 3.000
2E1 C12 C11 C6 120.000 3.000
2E1 H11 C11 C6 120.000 3.000
2E1 C12 C13 O24 120.000 3.000
2E1 C12 C13 C14 120.000 3.000
2E1 O24 C13 C14 120.000 3.000
2E1 C13 O24 HA 109.470 3.000
2E1 C13 C14 H14 120.000 3.000
2E1 C13 C14 C15 120.000 3.000
2E1 H14 C14 C15 120.000 3.000
2E1 C14 C15 O23 120.000 3.000
2E1 C14 C15 C6 120.000 3.000
2E1 O23 C15 C6 120.000 3.000
2E1 C15 O23 H23 109.470 3.000
2E1 C15 C6 C4 120.000 3.000
2E1 C15 C6 C11 120.000 3.000
2E1 C4 C6 C11 120.000 3.000
2E1 C6 C4 C3 126.000 3.000
2E1 C6 C4 N5 108.000 3.000
2E1 C3 C4 N5 108.000 3.000
2E1 C4 C3 N21 108.000 3.000
2E1 C4 C3 C2 108.000 3.000
2E1 N21 C3 C2 108.000 3.000
2E1 C3 N21 C20 109.500 3.000
2E1 C3 N21 C17 109.500 3.000
2E1 C20 N21 C17 109.470 3.000
2E1 N21 C20 H202 109.470 3.000
2E1 N21 C20 H201 109.470 3.000
2E1 N21 C20 C19 109.470 3.000
2E1 H202 C20 H201 107.900 3.000
2E1 H202 C20 C19 109.470 3.000
2E1 H201 C20 C19 109.470 3.000
2E1 N21 C17 H171 109.470 3.000
2E1 N21 C17 H172 109.470 3.000
2E1 N21 C17 C16 109.470 3.000
2E1 H171 C17 H172 107.900 3.000
2E1 H171 C17 C16 109.470 3.000
2E1 H172 C17 C16 109.470 3.000
2E1 C17 C16 H161 109.470 3.000
2E1 C17 C16 H162 109.470 3.000
2E1 C17 C16 N24 112.000 3.000
2E1 H161 C16 H162 107.900 3.000
2E1 H161 C16 N24 109.470 3.000
2E1 H162 C16 N24 109.470 3.000
2E1 C16 N24 H24 118.500 3.000
2E1 C16 N24 C19 120.000 3.000
2E1 H24 N24 C19 118.500 3.000
2E1 N24 C19 H192 109.470 3.000
2E1 N24 C19 H191 109.470 3.000
2E1 N24 C19 C20 112.000 3.000
2E1 H192 C19 H191 107.900 3.000
2E1 H192 C19 C20 109.470 3.000
2E1 H191 C19 C20 109.470 3.000
2E1 C4 N5 H5 126.000 3.000
2E1 C4 N5 N1 108.000 3.000
2E1 H5 N5 N1 108.000 3.000
2E1 N5 N1 C2 108.000 3.000
2E1 N1 C2 C8 126.000 3.000
2E1 N1 C2 C3 108.000 3.000
2E1 C8 C2 C3 117.000 3.000
2E1 C2 C8 O9 120.500 3.000
2E1 C2 C8 N10 120.000 3.000
2E1 O9 C8 N10 123.000 3.000
2E1 C8 N10 H10 120.000 3.000
2E1 C8 N10 C26 121.500 3.000
2E1 H10 N10 C26 118.500 3.000
2E1 N10 C26 H261 109.470 3.000
2E1 N10 C26 H262 109.470 3.000
2E1 N10 C26 C27 112.000 3.000
2E1 H261 C26 H262 107.900 3.000
2E1 H261 C26 C27 109.470 3.000
2E1 H262 C26 C27 109.470 3.000
2E1 C26 C27 H273 109.470 3.000
2E1 C26 C27 H272 109.470 3.000
2E1 C26 C27 H271 109.470 3.000
2E1 H273 C27 H272 109.470 3.000
2E1 H273 C27 H271 109.470 3.000
2E1 H272 C27 H271 109.470 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
2E1 CONST_1 CL25 C12 C11 C6 180.000 0.000 0
2E1 CONST_2 CL25 C12 C13 C14 180.000 0.000 0
2E1 var_1 C12 C13 O24 HA 89.926 20.000 1
2E1 CONST_3 C12 C13 C14 C15 0.000 0.000 0
2E1 CONST_4 C13 C14 C15 C6 0.000 0.000 0
2E1 var_2 C14 C15 O23 H23 84.491 20.000 1
2E1 CONST_5 C14 C15 C6 C4 180.000 0.000 0
2E1 CONST_6 C15 C6 C11 C12 0.000 0.000 0
2E1 var_3 C15 C6 C4 N5 -98.386 20.000 1
2E1 CONST_7 C6 C4 C3 N21 0.000 0.000 0
2E1 CONST_8 C4 C3 C2 N1 0.000 0.000 0
2E1 var_4 C4 C3 N21 C17 113.761 20.000 1
2E1 var_5 C3 N21 C20 C19 180.000 20.000 1
2E1 var_6 C3 N21 C17 C16 180.000 20.000 1
2E1 var_7 N21 C17 C16 N24 60.000 20.000 3
2E1 var_8 C17 C16 N24 C19 -60.000 20.000 3
2E1 var_9 C16 N24 C19 C20 60.000 20.000 3
2E1 var_10 N24 C19 C20 N21 -60.000 20.000 3
2E1 CONST_9 C6 C4 N5 N1 180.000 0.000 0
2E1 CONST_10 C4 N5 N1 C2 0.000 0.000 0
2E1 CONST_11 N5 N1 C2 C8 180.000 0.000 0
2E1 var_11 N1 C2 C8 N10 -4.808 20.000 1
2E1 CONST_12 C2 C8 N10 C26 180.000 0.000 0
2E1 var_12 C8 N10 C26 C27 179.978 20.000 3
2E1 var_13 N10 C26 C27 H271 179.967 20.000 3
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
2E1 chir_01 N21 C20 C17 C3 negativ
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
2E1 plan-1 C3 0.020
2E1 plan-1 N21 0.020
2E1 plan-1 C2 0.020
2E1 plan-1 C4 0.020
2E1 plan-1 N1 0.020
2E1 plan-1 N5 0.020
2E1 plan-1 C8 0.020
2E1 plan-1 H5 0.020
2E1 plan-1 C6 0.020
2E1 plan-2 C8 0.020
2E1 plan-2 C2 0.020
2E1 plan-2 O9 0.020
2E1 plan-2 N10 0.020
2E1 plan-2 H10 0.020
2E1 plan-3 N24 0.020
2E1 plan-3 C19 0.020
2E1 plan-3 C16 0.020
2E1 plan-3 H24 0.020
2E1 plan-4 N10 0.020
2E1 plan-4 C8 0.020
2E1 plan-4 C26 0.020
2E1 plan-4 H10 0.020
2E1 plan-5 C6 0.020
2E1 plan-5 C4 0.020
2E1 plan-5 C11 0.020
2E1 plan-5 C15 0.020
2E1 plan-5 C12 0.020
2E1 plan-5 C13 0.020
2E1 plan-5 C14 0.020
2E1 plan-5 H11 0.020
2E1 plan-5 CL25 0.020
2E1 plan-5 O24 0.020
2E1 plan-5 H14 0.020
2E1 plan-5 O23 0.020
# ------------------------------------------------------
|
