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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
396 396 '4-(2-chlorophenyl)-9-hydroxy-6-methy' non-polymer 62 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_396
#
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
396 CL5 CL CL 0.000 0.000 0.000 0.000
396 C8 C CR6 0.000 0.030 -0.953 -1.451
396 C9 C CR16 0.000 1.197 -1.575 -1.846
396 H9 H H 0.000 2.094 -1.472 -1.248
396 C10 C CR16 0.000 1.224 -2.330 -3.005
396 H10 H H 0.000 2.143 -2.812 -3.314
396 C11 C CR16 0.000 0.080 -2.473 -3.771
396 H11 H H 0.000 0.107 -3.066 -4.678
396 C12 C CR16 0.000 -1.094 -1.862 -3.383
396 H12 H H 0.000 -1.988 -1.974 -3.983
396 C7 C CR6 0.000 -1.128 -1.099 -2.216
396 C2 C CR6 0.000 -2.386 -0.441 -1.794
396 C1 C CR16 0.000 -3.487 -1.213 -1.431
396 H1 H H 0.000 -3.419 -2.294 -1.458
396 C3 C CR56 0.000 -2.468 0.958 -1.760
396 C6 C CR5 0.000 -1.527 2.048 -2.075
396 O2 O O 0.000 -0.383 1.908 -2.456
396 N1 N NR15 0.000 -2.148 3.223 -1.866
396 HN1 H H 0.000 -1.710 4.154 -2.012
396 C5 C CR5 0.000 -3.411 3.033 -1.444
396 O1 O O 0.000 -4.210 3.908 -1.177
396 C4 C CR56 0.000 -3.664 1.580 -1.361
396 C13 C CR56 0.000 -4.762 0.800 -0.994
396 C14 C CR56 0.000 -4.672 -0.607 -1.033
396 N2 N NR5 0.000 -5.885 -1.130 -0.631
396 C21 C CH3 0.000 -6.190 -2.559 -0.537
396 H21B H H 0.000 -5.305 -3.090 -0.308
396 H21A H H 0.000 -6.906 -2.713 0.226
396 H21 H H 0.000 -6.578 -2.894 -1.462
396 C16 C CR56 0.000 -6.774 -0.110 -0.329
396 C18 C CR16 0.000 -8.089 -0.123 0.110
396 H18 H H 0.000 -8.596 -1.066 0.273
396 C15 C CR56 0.000 -6.125 1.119 -0.539
396 C17 C CR16 0.000 -6.799 2.321 -0.315
396 H17 H H 0.000 -6.296 3.265 -0.483
396 C19 C CR6 0.000 -8.109 2.303 0.123
396 O3 O OH1 0.000 -8.766 3.470 0.344
396 HO3 H H 0.000 -8.633 3.745 1.261
396 C20 C CR6 0.000 -8.760 1.077 0.340
396 C22 C C 0.000 -10.158 1.061 0.807
396 O4 O O 0.000 -10.745 2.107 1.009
396 N3 N NH1 0.000 -10.787 -0.114 1.011
396 HN3 H H 0.000 -10.300 -0.982 0.844
396 C23 C CH2 0.000 -12.176 -0.131 1.474
396 H23 H H 0.000 -12.808 0.386 0.748
396 H23A H H 0.000 -12.244 0.376 2.439
396 C24 C CH2 0.000 -12.646 -1.580 1.623
396 H24 H H 0.000 -12.013 -2.095 2.348
396 H24A H H 0.000 -12.578 -2.085 0.658
396 N4 N NT 0.000 -14.040 -1.596 2.089
396 C26 C CH2 0.000 -14.608 -2.967 2.018
396 H26A H H 0.000 -13.888 -3.722 2.339
396 H26 H H 0.000 -14.964 -3.208 1.014
396 C25 C CH2 0.000 -14.124 -1.240 3.529
396 H25 H H 0.000 -14.110 -0.159 3.682
396 H25A H H 0.000 -13.321 -1.700 4.109
396 C29 C CH2 0.000 -15.484 -1.809 3.990
396 H29 H H 0.000 -16.271 -1.053 3.946
396 H29A H H 0.000 -15.427 -2.214 5.002
396 C27 C CH2 0.000 -15.803 -2.944 2.996
396 H27A H H 0.000 -16.724 -2.748 2.444
396 H27 H H 0.000 -15.880 -3.910 3.500
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
396 CL5 n/a C8 START
396 C8 CL5 C7 .
396 C9 C8 C10 .
396 H9 C9 . .
396 C10 C9 C11 .
396 H10 C10 . .
396 C11 C10 C12 .
396 H11 C11 . .
396 C12 C11 H12 .
396 H12 C12 . .
396 C7 C8 C2 .
396 C2 C7 C3 .
396 C1 C2 H1 .
396 H1 C1 . .
396 C3 C2 C4 .
396 C6 C3 N1 .
396 O2 C6 . .
396 N1 C6 C5 .
396 HN1 N1 . .
396 C5 N1 O1 .
396 O1 C5 . .
396 C4 C3 C13 .
396 C13 C4 C15 .
396 C14 C13 N2 .
396 N2 C14 C16 .
396 C21 N2 H21 .
396 H21B C21 . .
396 H21A C21 . .
396 H21 C21 . .
396 C16 N2 C18 .
396 C18 C16 H18 .
396 H18 C18 . .
396 C15 C13 C17 .
396 C17 C15 C19 .
396 H17 C17 . .
396 C19 C17 C20 .
396 O3 C19 HO3 .
396 HO3 O3 . .
396 C20 C19 C22 .
396 C22 C20 N3 .
396 O4 C22 . .
396 N3 C22 C23 .
396 HN3 N3 . .
396 C23 N3 C24 .
396 H23 C23 . .
396 H23A C23 . .
396 C24 C23 N4 .
396 H24 C24 . .
396 H24A C24 . .
396 N4 C24 C25 .
396 C26 N4 H26 .
396 H26A C26 . .
396 H26 C26 . .
396 C25 N4 C29 .
396 H25 C25 . .
396 H25A C25 . .
396 C29 C25 C27 .
396 H29 C29 . .
396 H29A C29 . .
396 C27 C29 H27 .
396 H27A C27 . .
396 H27 C27 . END
396 C26 C27 . ADD
396 C20 C18 . ADD
396 C15 C16 . ADD
396 C14 C1 . ADD
396 C4 C5 . ADD
396 C7 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
396 C26 C27 single 1.524 0.020
396 C26 N4 single 1.469 0.020
396 C27 C29 single 1.524 0.020
396 C29 C25 single 1.524 0.020
396 C25 N4 single 1.469 0.020
396 N4 C24 single 1.469 0.020
396 C24 C23 single 1.524 0.020
396 C23 N3 single 1.450 0.020
396 N3 C22 single 1.330 0.020
396 O4 C22 double 1.220 0.020
396 C22 C20 single 1.500 0.020
396 C20 C18 double 1.390 0.020
396 C20 C19 single 1.487 0.020
396 C18 C16 single 1.390 0.020
396 O3 C19 single 1.362 0.020
396 C19 C17 double 1.390 0.020
396 C17 C15 single 1.390 0.020
396 C15 C16 double 1.490 0.020
396 C15 C13 single 1.490 0.020
396 C16 N2 single 1.337 0.020
396 C21 N2 single 1.485 0.020
396 N2 C14 single 1.337 0.020
396 C14 C1 double 1.390 0.020
396 C14 C13 single 1.490 0.020
396 C1 C2 single 1.390 0.020
396 C13 C4 double 1.490 0.020
396 C4 C5 single 1.490 0.020
396 C4 C3 single 1.490 0.020
396 O1 C5 double 1.285 0.020
396 C5 N1 single 1.340 0.020
396 N1 C6 single 1.340 0.020
396 O2 C6 double 1.285 0.020
396 C6 C3 single 1.490 0.020
396 C3 C2 double 1.490 0.020
396 C2 C7 single 1.487 0.020
396 C7 C12 double 1.390 0.020
396 C7 C8 single 1.487 0.020
396 C12 C11 single 1.390 0.020
396 C11 C10 double 1.390 0.020
396 C10 C9 single 1.390 0.020
396 C9 C8 double 1.390 0.020
396 C8 CL5 single 1.795 0.020
396 H26 C26 single 1.092 0.020
396 H26A C26 single 1.092 0.020
396 H27 C27 single 1.092 0.020
396 H27A C27 single 1.092 0.020
396 H29 C29 single 1.092 0.020
396 H29A C29 single 1.092 0.020
396 H25 C25 single 1.092 0.020
396 H25A C25 single 1.092 0.020
396 H24 C24 single 1.092 0.020
396 H24A C24 single 1.092 0.020
396 H23 C23 single 1.092 0.020
396 H23A C23 single 1.092 0.020
396 HN3 N3 single 1.010 0.020
396 H18 C18 single 1.083 0.020
396 HO3 O3 single 0.967 0.020
396 H17 C17 single 1.083 0.020
396 H21 C21 single 1.059 0.020
396 H21A C21 single 1.059 0.020
396 H21B C21 single 1.059 0.020
396 H1 C1 single 1.083 0.020
396 HN1 N1 single 1.040 0.020
396 H12 C12 single 1.083 0.020
396 H11 C11 single 1.083 0.020
396 H10 C10 single 1.083 0.020
396 H9 C9 single 1.083 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
396 CL5 C8 C9 120.000 3.000
396 CL5 C8 C7 120.000 3.000
396 C9 C8 C7 120.000 3.000
396 C8 C9 H9 120.000 3.000
396 C8 C9 C10 120.000 3.000
396 H9 C9 C10 120.000 3.000
396 C9 C10 H10 120.000 3.000
396 C9 C10 C11 120.000 3.000
396 H10 C10 C11 120.000 3.000
396 C10 C11 H11 120.000 3.000
396 C10 C11 C12 120.000 3.000
396 H11 C11 C12 120.000 3.000
396 C11 C12 H12 120.000 3.000
396 C11 C12 C7 120.000 3.000
396 H12 C12 C7 120.000 3.000
396 C8 C7 C2 120.000 3.000
396 C8 C7 C12 120.000 3.000
396 C2 C7 C12 120.000 3.000
396 C7 C2 C1 120.000 3.000
396 C7 C2 C3 120.000 3.000
396 C1 C2 C3 120.000 3.000
396 C2 C1 H1 120.000 3.000
396 C2 C1 C14 120.000 3.000
396 H1 C1 C14 120.000 3.000
396 C2 C3 C6 132.000 3.000
396 C2 C3 C4 120.000 3.000
396 C6 C3 C4 108.000 3.000
396 C3 C6 O2 108.000 3.000
396 C3 C6 N1 108.000 3.000
396 O2 C6 N1 108.000 3.000
396 C6 N1 HN1 126.000 3.000
396 C6 N1 C5 108.000 3.000
396 HN1 N1 C5 126.000 3.000
396 N1 C5 O1 108.000 3.000
396 N1 C5 C4 108.000 3.000
396 O1 C5 C4 108.000 3.000
396 C3 C4 C13 120.000 3.000
396 C3 C4 C5 108.000 3.000
396 C13 C4 C5 108.000 3.000
396 C4 C13 C14 120.000 3.000
396 C4 C13 C15 120.000 3.000
396 C14 C13 C15 120.000 3.000
396 C13 C14 N2 108.000 3.000
396 C13 C14 C1 120.000 3.000
396 N2 C14 C1 132.000 3.000
396 C14 N2 C21 126.000 3.000
396 C14 N2 C16 108.000 3.000
396 C21 N2 C16 126.000 3.000
396 N2 C21 H21B 109.470 3.000
396 N2 C21 H21A 109.470 3.000
396 N2 C21 H21 109.470 3.000
396 H21B C21 H21A 109.470 3.000
396 H21B C21 H21 109.470 3.000
396 H21A C21 H21 109.470 3.000
396 N2 C16 C18 132.000 3.000
396 N2 C16 C15 108.000 3.000
396 C18 C16 C15 120.000 3.000
396 C16 C18 H18 120.000 3.000
396 C16 C18 C20 120.000 3.000
396 H18 C18 C20 120.000 3.000
396 C13 C15 C17 120.000 3.000
396 C13 C15 C16 120.000 3.000
396 C17 C15 C16 120.000 3.000
396 C15 C17 H17 120.000 3.000
396 C15 C17 C19 120.000 3.000
396 H17 C17 C19 120.000 3.000
396 C17 C19 O3 120.000 3.000
396 C17 C19 C20 120.000 3.000
396 O3 C19 C20 120.000 3.000
396 C19 O3 HO3 109.470 3.000
396 C19 C20 C22 120.000 3.000
396 C19 C20 C18 120.000 3.000
396 C22 C20 C18 120.000 3.000
396 C20 C22 O4 120.500 3.000
396 C20 C22 N3 120.000 3.000
396 O4 C22 N3 123.000 3.000
396 C22 N3 HN3 120.000 3.000
396 C22 N3 C23 121.500 3.000
396 HN3 N3 C23 118.500 3.000
396 N3 C23 H23 109.470 3.000
396 N3 C23 H23A 109.470 3.000
396 N3 C23 C24 112.000 3.000
396 H23 C23 H23A 107.900 3.000
396 H23 C23 C24 109.470 3.000
396 H23A C23 C24 109.470 3.000
396 C23 C24 H24 109.470 3.000
396 C23 C24 H24A 109.470 3.000
396 C23 C24 N4 109.470 3.000
396 H24 C24 H24A 107.900 3.000
396 H24 C24 N4 109.470 3.000
396 H24A C24 N4 109.470 3.000
396 C24 N4 C26 109.470 3.000
396 C24 N4 C25 109.470 3.000
396 C26 N4 C25 109.470 3.000
396 N4 C26 H26A 109.470 3.000
396 N4 C26 H26 109.470 3.000
396 N4 C26 C27 109.470 3.000
396 H26A C26 H26 107.900 3.000
396 H26A C26 C27 109.470 3.000
396 H26 C26 C27 109.470 3.000
396 N4 C25 H25 109.470 3.000
396 N4 C25 H25A 109.470 3.000
396 N4 C25 C29 109.470 3.000
396 H25 C25 H25A 107.900 3.000
396 H25 C25 C29 109.470 3.000
396 H25A C25 C29 109.470 3.000
396 C25 C29 H29 109.470 3.000
396 C25 C29 H29A 109.470 3.000
396 C25 C29 C27 111.000 3.000
396 H29 C29 H29A 107.900 3.000
396 H29 C29 C27 109.470 3.000
396 H29A C29 C27 109.470 3.000
396 C29 C27 H27A 109.470 3.000
396 C29 C27 H27 109.470 3.000
396 C29 C27 C26 111.000 3.000
396 H27A C27 H27 107.900 3.000
396 H27A C27 C26 109.470 3.000
396 H27 C27 C26 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
396 CONST_1 CL5 C8 C9 C10 180.000 0.000 0
396 CONST_2 C8 C9 C10 C11 0.000 0.000 0
396 CONST_3 C9 C10 C11 C12 0.000 0.000 0
396 CONST_4 C10 C11 C12 C7 0.000 0.000 0
396 CONST_5 CL5 C8 C7 C2 0.000 0.000 0
396 CONST_6 C8 C7 C12 C11 0.000 0.000 0
396 CONST_7 C8 C7 C2 C3 0.000 0.000 0
396 CONST_8 C7 C2 C1 C14 180.000 0.000 0
396 CONST_9 C7 C2 C3 C4 180.000 0.000 0
396 CONST_10 C2 C3 C6 N1 180.000 0.000 0
396 CONST_11 C3 C6 N1 C5 0.000 0.000 0
396 CONST_12 C6 N1 C5 O1 180.000 0.000 0
396 CONST_13 C2 C3 C4 C13 0.000 0.000 0
396 CONST_14 C3 C4 C5 N1 0.000 0.000 0
396 CONST_15 C3 C4 C13 C15 180.000 0.000 0
396 CONST_16 C4 C13 C14 N2 180.000 0.000 0
396 CONST_17 C13 C14 C1 C2 0.000 0.000 0
396 CONST_18 C13 C14 N2 C16 0.000 0.000 0
396 var_1 C14 N2 C21 H21 -89.932 20.000 1
396 CONST_19 C14 N2 C16 C18 180.000 0.000 0
396 CONST_20 N2 C16 C18 C20 180.000 0.000 0
396 CONST_21 C4 C13 C15 C17 0.000 0.000 0
396 CONST_22 C13 C15 C16 N2 0.000 0.000 0
396 CONST_23 C13 C15 C17 C19 180.000 0.000 0
396 CONST_24 C15 C17 C19 C20 0.000 0.000 0
396 var_2 C17 C19 O3 HO3 -90.003 20.000 1
396 CONST_25 C17 C19 C20 C22 180.000 0.000 0
396 CONST_26 C19 C20 C18 C16 0.000 0.000 0
396 var_3 C19 C20 C22 N3 179.755 20.000 1
396 CONST_27 C20 C22 N3 C23 180.000 0.000 0
396 var_4 C22 N3 C23 C24 179.971 20.000 3
396 var_5 N3 C23 C24 N4 179.961 20.000 3
396 var_6 C23 C24 N4 C25 -74.580 20.000 1
396 var_7 C24 N4 C26 C27 150.000 20.000 1
396 var_8 N4 C26 C27 C29 -30.000 20.000 3
396 var_9 C24 N4 C25 C29 -150.000 20.000 1
396 var_10 N4 C25 C29 C27 30.000 20.000 3
396 var_11 C25 C29 C27 C26 0.000 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
396 chir_01 N4 C26 C25 C24 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
396 plan-1 N3 0.020
396 plan-1 C23 0.020
396 plan-1 C22 0.020
396 plan-1 HN3 0.020
396 plan-2 C22 0.020
396 plan-2 N3 0.020
396 plan-2 O4 0.020
396 plan-2 C20 0.020
396 plan-2 HN3 0.020
396 plan-3 C20 0.020
396 plan-3 C22 0.020
396 plan-3 C18 0.020
396 plan-3 C19 0.020
396 plan-3 C17 0.020
396 plan-3 C16 0.020
396 plan-3 H18 0.020
396 plan-3 O3 0.020
396 plan-3 C15 0.020
396 plan-3 H17 0.020
396 plan-3 C13 0.020
396 plan-3 N2 0.020
396 plan-3 C21 0.020
396 plan-3 C14 0.020
396 plan-3 C1 0.020
396 plan-3 C2 0.020
396 plan-3 H1 0.020
396 plan-3 C4 0.020
396 plan-3 C5 0.020
396 plan-3 C3 0.020
396 plan-3 N1 0.020
396 plan-3 C6 0.020
396 plan-3 O1 0.020
396 plan-3 HN1 0.020
396 plan-3 O2 0.020
396 plan-3 C7 0.020
396 plan-4 C7 0.020
396 plan-4 C2 0.020
396 plan-4 C12 0.020
396 plan-4 C8 0.020
396 plan-4 C11 0.020
396 plan-4 C10 0.020
396 plan-4 C9 0.020
396 plan-4 H12 0.020
396 plan-4 H11 0.020
396 plan-4 H10 0.020
396 plan-4 H9 0.020
396 plan-4 CL5 0.020
# ------------------------------------------------------
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