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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
0CE 0CE '2-methyl-11-(1-methylethyl)-8-[(2S)-' non-polymer 62 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_0CE
#
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
0CE O1 O O 0.000 0.000 0.000 0.000
0CE C14 C CR5 0.000 -1.170 0.329 -0.017
0CE N3 N NRD5 0.000 -1.636 1.591 -0.040
0CE C11 C CR56 0.000 -2.331 -0.589 -0.016
0CE C4 C CR6 0.000 -2.494 -1.967 0.006
0CE C5 C CR5 0.000 -1.340 -2.891 -0.011
0CE C7 C CR15 0.000 -0.011 -2.691 0.200
0CE H7 H H 0.000 0.470 -1.746 0.422
0CE N2 N NR5 0.000 0.597 -3.892 0.082
0CE C8 C CH3 0.000 2.031 -4.144 0.238
0CE H8B H H 0.000 2.435 -3.447 0.922
0CE H8A H H 0.000 2.174 -5.126 0.602
0CE H8 H H 0.000 2.507 -4.039 -0.701
0CE C6 C CR5 0.000 -1.531 -4.275 -0.283
0CE C9 C CH2 0.000 -2.897 -4.828 -0.600
0CE H9 H H 0.000 -2.944 -5.876 -0.294
0CE H9A H H 0.000 -3.077 -4.756 -1.674
0CE C10 C CH2 0.000 -3.959 -4.030 0.151
0CE H10A H H 0.000 -3.906 -4.318 1.203
0CE H10 H H 0.000 -4.933 -4.314 -0.254
0CE C3 C CR6 0.000 -3.778 -2.542 0.027
0CE C2 C CR56 0.000 -4.893 -1.723 -0.018
0CE N1 N NRD5 0.000 -0.379 -4.856 -0.215
0CE C12 C CR56 0.000 -3.464 0.252 -0.045
0CE C13 C CR15 0.000 -2.942 1.625 -0.057
0CE H13 H H 0.000 -3.545 2.524 -0.076
0CE C1 C CR56 0.000 -4.742 -0.313 -0.055
0CE C19 C CR56 0.000 -6.093 0.239 -0.093
0CE C20 C CR16 0.000 -6.559 1.555 -0.137
0CE H20 H H 0.000 -5.879 2.398 -0.150
0CE C21 C CR6 0.000 -7.932 1.732 -0.164
0CE C22 C CH1 0.000 -8.492 3.129 -0.212
0CE H22 H H 0.000 -7.749 3.806 -0.656
0CE C23 C CH2 0.000 -8.823 3.596 1.209
0CE H23 H H 0.000 -7.909 3.630 1.805
0CE H23A H H 0.000 -9.529 2.900 1.668
0CE C24 C CH2 0.000 -9.447 4.993 1.146
0CE H24 H H 0.000 -8.723 5.701 0.736
0CE H24A H H 0.000 -9.737 5.311 2.150
0CE C25 C CH2 0.000 -10.686 4.948 0.246
0CE H25 H H 0.000 -11.107 5.951 0.151
0CE H25A H H 0.000 -11.432 4.280 0.682
0CE C26 C CH2 0.000 -10.282 4.429 -1.137
0CE H26A H H 0.000 -9.568 5.120 -1.590
0CE H26 H H 0.000 -11.168 4.356 -1.770
0CE O2 O O2 0.000 -9.681 3.140 -1.004
0CE C27 C CR16 0.000 -8.805 0.657 -0.149
0CE H27 H H 0.000 -9.870 0.848 -0.164
0CE C28 C CR16 0.000 -8.361 -0.655 -0.114
0CE H28 H H 0.000 -9.056 -1.486 -0.111
0CE C18 C CR56 0.000 -6.983 -0.861 -0.081
0CE N4 N NR5 0.000 -6.248 -2.017 -0.035
0CE C15 C CH1 0.000 -6.812 -3.369 -0.006
0CE H15 H H 0.000 -6.351 -3.975 -0.798
0CE C17 C CH3 0.000 -8.323 -3.296 -0.235
0CE H17B H H 0.000 -8.705 -4.271 -0.395
0CE H17A H H 0.000 -8.791 -2.869 0.614
0CE H17 H H 0.000 -8.524 -2.696 -1.085
0CE C16 C CH3 0.000 -6.533 -4.010 1.354
0CE H16B H H 0.000 -6.819 -5.030 1.331
0CE H16A H H 0.000 -5.499 -3.939 1.574
0CE H16 H H 0.000 -7.087 -3.507 2.104
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
0CE O1 n/a C14 START
0CE C14 O1 C11 .
0CE N3 C14 . .
0CE C11 C14 C12 .
0CE C4 C11 C5 .
0CE C5 C4 C6 .
0CE C7 C5 N2 .
0CE H7 C7 . .
0CE N2 C7 C8 .
0CE C8 N2 H8 .
0CE H8B C8 . .
0CE H8A C8 . .
0CE H8 C8 . .
0CE C6 C5 N1 .
0CE C9 C6 C10 .
0CE H9 C9 . .
0CE H9A C9 . .
0CE C10 C9 C3 .
0CE H10A C10 . .
0CE H10 C10 . .
0CE C3 C10 C2 .
0CE C2 C3 . .
0CE N1 C6 . .
0CE C12 C11 C1 .
0CE C13 C12 H13 .
0CE H13 C13 . .
0CE C1 C12 C19 .
0CE C19 C1 C20 .
0CE C20 C19 C21 .
0CE H20 C20 . .
0CE C21 C20 C27 .
0CE C22 C21 C23 .
0CE H22 C22 . .
0CE C23 C22 C24 .
0CE H23 C23 . .
0CE H23A C23 . .
0CE C24 C23 C25 .
0CE H24 C24 . .
0CE H24A C24 . .
0CE C25 C24 C26 .
0CE H25 C25 . .
0CE H25A C25 . .
0CE C26 C25 O2 .
0CE H26A C26 . .
0CE H26 C26 . .
0CE O2 C26 . .
0CE C27 C21 C28 .
0CE H27 C27 . .
0CE C28 C27 C18 .
0CE H28 C28 . .
0CE C18 C28 N4 .
0CE N4 C18 C15 .
0CE C15 N4 C16 .
0CE H15 C15 . .
0CE C17 C15 H17 .
0CE H17B C17 . .
0CE H17A C17 . .
0CE H17 C17 . .
0CE C16 C15 H16 .
0CE H16B C16 . .
0CE H16A C16 . .
0CE H16 C16 . END
0CE C1 C2 . ADD
0CE N1 N2 . ADD
0CE C2 N4 . ADD
0CE O2 C22 . ADD
0CE C3 C4 . ADD
0CE N3 C13 . ADD
0CE C18 C19 . 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
0CE C1 C2 double 1.490 0.020
0CE C1 C12 single 1.490 0.020
0CE C19 C1 single 1.490 0.020
0CE N1 N2 single 1.402 0.020
0CE N1 C6 double 1.350 0.020
0CE C14 O1 double 1.285 0.020
0CE C2 C3 single 1.490 0.020
0CE C2 N4 single 1.337 0.020
0CE N2 C7 single 1.337 0.020
0CE C8 N2 single 1.485 0.020
0CE O2 C22 single 1.426 0.020
0CE O2 C26 single 1.426 0.020
0CE C3 C4 double 1.487 0.020
0CE C3 C10 single 1.511 0.020
0CE N3 C13 double 1.350 0.020
0CE N3 C14 single 1.350 0.020
0CE C5 C4 single 1.490 0.020
0CE C4 C11 single 1.490 0.020
0CE C15 N4 single 1.485 0.020
0CE N4 C18 single 1.337 0.020
0CE C6 C5 single 1.490 0.020
0CE C7 C5 double 1.387 0.020
0CE C9 C6 single 1.510 0.020
0CE H7 C7 single 1.083 0.020
0CE H8 C8 single 1.059 0.020
0CE H8A C8 single 1.059 0.020
0CE H8B C8 single 1.059 0.020
0CE C10 C9 single 1.524 0.020
0CE H9 C9 single 1.092 0.020
0CE H9A C9 single 1.092 0.020
0CE H10 C10 single 1.092 0.020
0CE H10A C10 single 1.092 0.020
0CE C12 C11 double 1.490 0.020
0CE C11 C14 single 1.490 0.020
0CE C13 C12 single 1.440 0.020
0CE H13 C13 single 1.083 0.020
0CE C16 C15 single 1.524 0.020
0CE C17 C15 single 1.524 0.020
0CE H15 C15 single 1.099 0.020
0CE H16 C16 single 1.059 0.020
0CE H16A C16 single 1.059 0.020
0CE H16B C16 single 1.059 0.020
0CE H17 C17 single 1.059 0.020
0CE H17A C17 single 1.059 0.020
0CE H17B C17 single 1.059 0.020
0CE C18 C19 double 1.490 0.020
0CE C18 C28 single 1.390 0.020
0CE C20 C19 single 1.390 0.020
0CE C21 C20 double 1.390 0.020
0CE H20 C20 single 1.083 0.020
0CE C22 C21 single 1.480 0.020
0CE C27 C21 single 1.390 0.020
0CE C23 C22 single 1.524 0.020
0CE H22 C22 single 1.099 0.020
0CE C24 C23 single 1.524 0.020
0CE H23 C23 single 1.092 0.020
0CE H23A C23 single 1.092 0.020
0CE C25 C24 single 1.524 0.020
0CE H24 C24 single 1.092 0.020
0CE H24A C24 single 1.092 0.020
0CE C26 C25 single 1.524 0.020
0CE H25 C25 single 1.092 0.020
0CE H25A C25 single 1.092 0.020
0CE H26 C26 single 1.092 0.020
0CE H26A C26 single 1.092 0.020
0CE C28 C27 double 1.390 0.020
0CE H27 C27 single 1.083 0.020
0CE H28 C28 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
0CE O1 C14 N3 108.000 3.000
0CE O1 C14 C11 108.000 3.000
0CE N3 C14 C11 108.000 3.000
0CE C14 N3 C13 108.000 3.000
0CE C14 C11 C4 132.000 3.000
0CE C14 C11 C12 108.000 3.000
0CE C4 C11 C12 120.000 3.000
0CE C11 C4 C5 120.000 3.000
0CE C11 C4 C3 120.000 3.000
0CE C5 C4 C3 120.000 3.000
0CE C4 C5 C7 126.000 3.000
0CE C4 C5 C6 126.000 3.000
0CE C7 C5 C6 108.000 3.000
0CE C5 C7 H7 126.000 3.000
0CE C5 C7 N2 108.000 3.000
0CE H7 C7 N2 126.000 3.000
0CE C7 N2 C8 126.000 3.000
0CE C7 N2 N1 108.000 3.000
0CE C8 N2 N1 108.000 3.000
0CE N2 C8 H8B 109.470 3.000
0CE N2 C8 H8A 109.470 3.000
0CE N2 C8 H8 109.470 3.000
0CE H8B C8 H8A 109.470 3.000
0CE H8B C8 H8 109.470 3.000
0CE H8A C8 H8 109.470 3.000
0CE C5 C6 C9 126.000 3.000
0CE C5 C6 N1 108.000 3.000
0CE C9 C6 N1 126.000 3.000
0CE C6 C9 H9 109.470 3.000
0CE C6 C9 H9A 109.470 3.000
0CE C6 C9 C10 109.470 3.000
0CE H9 C9 H9A 107.900 3.000
0CE H9 C9 C10 109.470 3.000
0CE H9A C9 C10 109.470 3.000
0CE C9 C10 H10A 109.470 3.000
0CE C9 C10 H10 109.470 3.000
0CE C9 C10 C3 109.470 3.000
0CE H10A C10 H10 107.900 3.000
0CE H10A C10 C3 109.470 3.000
0CE H10 C10 C3 109.470 3.000
0CE C10 C3 C2 120.000 3.000
0CE C10 C3 C4 120.000 3.000
0CE C2 C3 C4 120.000 3.000
0CE C3 C2 C1 120.000 3.000
0CE C3 C2 N4 120.000 3.000
0CE C1 C2 N4 108.000 3.000
0CE C6 N1 N2 108.000 3.000
0CE C11 C12 C13 120.000 3.000
0CE C11 C12 C1 120.000 3.000
0CE C13 C12 C1 120.000 3.000
0CE C12 C13 H13 108.000 3.000
0CE C12 C13 N3 108.000 3.000
0CE H13 C13 N3 126.000 3.000
0CE C12 C1 C19 120.000 3.000
0CE C12 C1 C2 120.000 3.000
0CE C19 C1 C2 120.000 3.000
0CE C1 C19 C20 120.000 3.000
0CE C1 C19 C18 120.000 3.000
0CE C20 C19 C18 120.000 3.000
0CE C19 C20 H20 120.000 3.000
0CE C19 C20 C21 120.000 3.000
0CE H20 C20 C21 120.000 3.000
0CE C20 C21 C22 120.000 3.000
0CE C20 C21 C27 120.000 3.000
0CE C22 C21 C27 120.000 3.000
0CE C21 C22 H22 109.470 3.000
0CE C21 C22 C23 109.470 3.000
0CE C21 C22 O2 109.470 3.000
0CE H22 C22 C23 108.340 3.000
0CE H22 C22 O2 109.470 3.000
0CE C23 C22 O2 109.470 3.000
0CE C22 C23 H23 109.470 3.000
0CE C22 C23 H23A 109.470 3.000
0CE C22 C23 C24 111.000 3.000
0CE H23 C23 H23A 107.900 3.000
0CE H23 C23 C24 109.470 3.000
0CE H23A C23 C24 109.470 3.000
0CE C23 C24 H24 109.470 3.000
0CE C23 C24 H24A 109.470 3.000
0CE C23 C24 C25 111.000 3.000
0CE H24 C24 H24A 107.900 3.000
0CE H24 C24 C25 109.470 3.000
0CE H24A C24 C25 109.470 3.000
0CE C24 C25 H25 109.470 3.000
0CE C24 C25 H25A 109.470 3.000
0CE C24 C25 C26 111.000 3.000
0CE H25 C25 H25A 107.900 3.000
0CE H25 C25 C26 109.470 3.000
0CE H25A C25 C26 109.470 3.000
0CE C25 C26 H26A 109.470 3.000
0CE C25 C26 H26 109.470 3.000
0CE C25 C26 O2 109.470 3.000
0CE H26A C26 H26 107.900 3.000
0CE H26A C26 O2 109.470 3.000
0CE H26 C26 O2 109.470 3.000
0CE C26 O2 C22 111.800 3.000
0CE C21 C27 H27 120.000 3.000
0CE C21 C27 C28 120.000 3.000
0CE H27 C27 C28 120.000 3.000
0CE C27 C28 H28 120.000 3.000
0CE C27 C28 C18 120.000 3.000
0CE H28 C28 C18 120.000 3.000
0CE C28 C18 N4 132.000 3.000
0CE C28 C18 C19 120.000 3.000
0CE N4 C18 C19 108.000 3.000
0CE C18 N4 C15 126.000 3.000
0CE C18 N4 C2 108.000 3.000
0CE C15 N4 C2 126.000 3.000
0CE N4 C15 H15 109.470 3.000
0CE N4 C15 C17 109.500 3.000
0CE N4 C15 C16 109.500 3.000
0CE H15 C15 C17 108.340 3.000
0CE H15 C15 C16 108.340 3.000
0CE C17 C15 C16 111.000 3.000
0CE C15 C17 H17B 109.470 3.000
0CE C15 C17 H17A 109.470 3.000
0CE C15 C17 H17 109.470 3.000
0CE H17B C17 H17A 109.470 3.000
0CE H17B C17 H17 109.470 3.000
0CE H17A C17 H17 109.470 3.000
0CE C15 C16 H16B 109.470 3.000
0CE C15 C16 H16A 109.470 3.000
0CE C15 C16 H16 109.470 3.000
0CE H16B C16 H16A 109.470 3.000
0CE H16B C16 H16 109.470 3.000
0CE H16A C16 H16 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
0CE CONST_1 O1 C14 N3 C13 180.000 0.000 0
0CE CONST_2 C14 N3 C13 C12 0.000 0.000 0
0CE CONST_3 O1 C14 C11 C12 180.000 0.000 0
0CE CONST_4 C14 C11 C4 C5 0.000 0.000 0
0CE var_1 C11 C4 C5 C6 180.000 20.000 1
0CE CONST_5 C4 C5 C7 N2 180.000 0.000 0
0CE CONST_6 C5 C7 N2 C8 180.000 0.000 0
0CE var_2 C7 N2 C8 H8 -89.933 20.000 1
0CE CONST_7 C4 C5 C6 N1 180.000 0.000 0
0CE var_3 C5 C6 C9 C10 -30.000 20.000 2
0CE var_4 C6 C9 C10 C3 60.000 20.000 3
0CE var_5 C9 C10 C3 C2 150.000 20.000 2
0CE CONST_8 C10 C3 C4 C11 180.000 0.000 0
0CE CONST_9 C10 C3 C2 C1 180.000 0.000 0
0CE CONST_10 C3 C2 N4 C18 180.000 0.000 0
0CE CONST_11 C5 C6 N1 N2 0.000 0.000 0
0CE CONST_12 C6 N1 N2 C7 0.000 0.000 0
0CE CONST_13 C14 C11 C12 C1 180.000 0.000 0
0CE CONST_14 C11 C12 C13 N3 0.000 0.000 0
0CE CONST_15 C11 C12 C1 C19 180.000 0.000 0
0CE CONST_16 C12 C1 C2 C3 0.000 0.000 0
0CE CONST_17 C12 C1 C19 C20 0.000 0.000 0
0CE CONST_18 C1 C19 C20 C21 180.000 0.000 0
0CE CONST_19 C19 C20 C21 C27 0.000 0.000 0
0CE var_6 C20 C21 C22 C23 -95.021 20.000 1
0CE var_7 C21 C22 C23 C24 180.000 20.000 3
0CE var_8 C22 C23 C24 C25 60.000 20.000 3
0CE var_9 C23 C24 C25 C26 -60.000 20.000 3
0CE var_10 C24 C25 C26 O2 60.000 20.000 3
0CE var_11 C25 C26 O2 C22 -60.000 20.000 1
0CE var_12 C26 O2 C22 C21 180.000 20.000 1
0CE CONST_20 C20 C21 C27 C28 0.000 0.000 0
0CE CONST_21 C21 C27 C28 C18 0.000 0.000 0
0CE CONST_22 C27 C28 C18 N4 180.000 0.000 0
0CE CONST_23 C28 C18 C19 C1 180.000 0.000 0
0CE CONST_24 C28 C18 N4 C15 0.000 0.000 0
0CE var_13 C18 N4 C15 C16 -112.077 20.000 1
0CE var_14 N4 C15 C17 H17 49.540 20.000 3
0CE var_15 N4 C15 C16 H16 67.897 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
0CE chir_01 C15 N4 C16 C17 negativ
0CE chir_02 C22 O2 C21 C23 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
0CE plan-1 C1 0.020
0CE plan-1 C2 0.020
0CE plan-1 C12 0.020
0CE plan-1 C19 0.020
0CE plan-1 N4 0.020
0CE plan-1 C3 0.020
0CE plan-1 C4 0.020
0CE plan-1 C10 0.020
0CE plan-1 C5 0.020
0CE plan-1 C11 0.020
0CE plan-1 C15 0.020
0CE plan-1 C18 0.020
0CE plan-1 C14 0.020
0CE plan-1 C13 0.020
0CE plan-1 N3 0.020
0CE plan-1 H13 0.020
0CE plan-1 O1 0.020
0CE plan-1 C28 0.020
0CE plan-1 C20 0.020
0CE plan-1 C21 0.020
0CE plan-1 C27 0.020
0CE plan-1 H20 0.020
0CE plan-1 C22 0.020
0CE plan-1 H27 0.020
0CE plan-1 H28 0.020
0CE plan-2 N1 0.020
0CE plan-2 N2 0.020
0CE plan-2 C6 0.020
0CE plan-2 C5 0.020
0CE plan-2 C7 0.020
0CE plan-2 C8 0.020
0CE plan-2 C4 0.020
0CE plan-2 C9 0.020
0CE plan-2 H7 0.020
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