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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
TCI TCI '(6aR,10aR)-6,6,9-trimethyl-3-pentyl-' non-polymer 53 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TCI
#
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
TCI O2 O OH1 0.000 0.000 0.000 0.000
TCI HO2 H H 0.000 0.180 0.166 -0.935
TCI C4 C CR6 0.000 -1.343 -0.022 0.205
TCI C3 C CR16 0.000 -2.040 -1.216 0.096
TCI H3 H H 0.000 -1.516 -2.130 -0.154
TCI C2 C CR6 0.000 -3.405 -1.235 0.306
TCI C17 C CH2 0.000 -4.167 -2.530 0.183
TCI H17 H H 0.000 -5.029 -2.510 0.853
TCI H17A H H 0.000 -3.515 -3.363 0.455
TCI C18 C CH2 0.000 -4.645 -2.705 -1.261
TCI H18 H H 0.000 -3.782 -2.724 -1.930
TCI H18A H H 0.000 -5.296 -1.872 -1.532
TCI C19 C CH2 0.000 -5.417 -4.020 -1.386
TCI H19 H H 0.000 -6.279 -4.000 -0.715
TCI H19A H H 0.000 -4.765 -4.852 -1.114
TCI C20 C CH2 0.000 -5.895 -4.195 -2.828
TCI H20 H H 0.000 -5.033 -4.213 -3.497
TCI H20A H H 0.000 -6.547 -3.361 -3.099
TCI C21 C CH3 0.000 -6.668 -5.510 -2.954
TCI H21B H H 0.000 -7.507 -5.495 -2.304
TCI H21A H H 0.000 -7.001 -5.635 -3.952
TCI H21 H H 0.000 -6.038 -6.321 -2.691
TCI C5 C CR6 0.000 -2.013 1.150 0.523
TCI C6 C CR6 0.000 -3.383 1.131 0.744
TCI C1 C CR16 0.000 -4.074 -0.073 0.630
TCI H1 H H 0.000 -5.144 -0.096 0.796
TCI C7 C CH1 0.000 -1.263 2.443 0.613
TCI H7 H H 0.000 -1.221 2.882 -0.394
TCI C12 C CH1 0.000 -2.037 3.407 1.518
TCI H12 H H 0.000 -2.077 3.000 2.538
TCI C13 C CT 0.000 -3.454 3.529 0.964
TCI C14 C CH3 0.000 -4.240 4.564 1.772
TCI H14B H H 0.000 -3.774 5.511 1.683
TCI H14A H H 0.000 -5.231 4.623 1.402
TCI H14 H H 0.000 -4.261 4.276 2.791
TCI C15 C CH3 0.000 -3.401 3.949 -0.506
TCI H15B H H 0.000 -2.937 4.899 -0.587
TCI H15A H H 0.000 -2.843 3.237 -1.058
TCI H15 H H 0.000 -4.385 4.004 -0.895
TCI O1 O O2 0.000 -4.081 2.247 1.079
TCI C11 C CH2 0.000 -1.288 4.736 1.530
TCI H11 H H 0.000 -1.871 5.496 2.055
TCI H11A H H 0.000 -1.092 5.071 0.509
TCI C10 C CH2 0.000 0.042 4.515 2.260
TCI H10 H H 0.000 -0.156 4.482 3.334
TCI H10A H H 0.000 0.701 5.357 2.038
TCI C9 C C 0.000 0.699 3.237 1.832
TCI C16 C CH3 0.000 2.125 3.011 2.267
TCI H16B H H 0.000 2.739 3.785 1.883
TCI H16A H H 0.000 2.177 3.012 3.325
TCI H16 H H 0.000 2.464 2.077 1.899
TCI C8 C C1 0.000 0.136 2.308 1.116
TCI H8 H H 0.000 0.694 1.417 0.880
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
TCI O2 n/a C4 START
TCI HO2 O2 . .
TCI C4 O2 C5 .
TCI C3 C4 C2 .
TCI H3 C3 . .
TCI C2 C3 C17 .
TCI C17 C2 C18 .
TCI H17 C17 . .
TCI H17A C17 . .
TCI C18 C17 C19 .
TCI H18 C18 . .
TCI H18A C18 . .
TCI C19 C18 C20 .
TCI H19 C19 . .
TCI H19A C19 . .
TCI C20 C19 C21 .
TCI H20 C20 . .
TCI H20A C20 . .
TCI C21 C20 H21 .
TCI H21B C21 . .
TCI H21A C21 . .
TCI H21 C21 . .
TCI C5 C4 C7 .
TCI C6 C5 C1 .
TCI C1 C6 H1 .
TCI H1 C1 . .
TCI C7 C5 C12 .
TCI H7 C7 . .
TCI C12 C7 C11 .
TCI H12 C12 . .
TCI C13 C12 O1 .
TCI C14 C13 H14 .
TCI H14B C14 . .
TCI H14A C14 . .
TCI H14 C14 . .
TCI C15 C13 H15 .
TCI H15B C15 . .
TCI H15A C15 . .
TCI H15 C15 . .
TCI O1 C13 . .
TCI C11 C12 C10 .
TCI H11 C11 . .
TCI H11A C11 . .
TCI C10 C11 C9 .
TCI H10 C10 . .
TCI H10A C10 . .
TCI C9 C10 C8 .
TCI C16 C9 H16 .
TCI H16B C16 . .
TCI H16A C16 . .
TCI H16 C16 . .
TCI C8 C9 H8 .
TCI H8 C8 . END
TCI C1 C2 . ADD
TCI O1 C6 . ADD
TCI C7 C8 . 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
TCI C1 C2 double 1.390 0.020
TCI C1 C6 single 1.390 0.020
TCI O1 C6 single 1.370 0.020
TCI O1 C13 single 1.426 0.020
TCI C2 C3 single 1.390 0.020
TCI C17 C2 single 1.511 0.020
TCI C4 O2 single 1.362 0.020
TCI C3 C4 double 1.390 0.020
TCI C5 C4 single 1.487 0.020
TCI C6 C5 double 1.487 0.020
TCI C7 C5 single 1.480 0.020
TCI C7 C8 single 1.510 0.020
TCI C12 C7 single 1.524 0.020
TCI C8 C9 double 1.340 0.020
TCI C9 C10 single 1.510 0.020
TCI C16 C9 single 1.500 0.020
TCI C10 C11 single 1.524 0.020
TCI C11 C12 single 1.524 0.020
TCI C13 C12 single 1.524 0.020
TCI C14 C13 single 1.524 0.020
TCI C15 C13 single 1.524 0.020
TCI C18 C17 single 1.524 0.020
TCI C19 C18 single 1.524 0.020
TCI C20 C19 single 1.524 0.020
TCI C21 C20 single 1.513 0.020
TCI H1 C1 single 1.083 0.020
TCI HO2 O2 single 0.967 0.020
TCI H3 C3 single 1.083 0.020
TCI H7 C7 single 1.099 0.020
TCI H8 C8 single 1.077 0.020
TCI H10 C10 single 1.092 0.020
TCI H10A C10 single 1.092 0.020
TCI H11 C11 single 1.092 0.020
TCI H11A C11 single 1.092 0.020
TCI H12 C12 single 1.099 0.020
TCI H14 C14 single 1.059 0.020
TCI H14A C14 single 1.059 0.020
TCI H14B C14 single 1.059 0.020
TCI H15 C15 single 1.059 0.020
TCI H15A C15 single 1.059 0.020
TCI H15B C15 single 1.059 0.020
TCI H16 C16 single 1.059 0.020
TCI H16A C16 single 1.059 0.020
TCI H16B C16 single 1.059 0.020
TCI H17 C17 single 1.092 0.020
TCI H17A C17 single 1.092 0.020
TCI H18 C18 single 1.092 0.020
TCI H18A C18 single 1.092 0.020
TCI H19 C19 single 1.092 0.020
TCI H19A C19 single 1.092 0.020
TCI H20 C20 single 1.092 0.020
TCI H20A C20 single 1.092 0.020
TCI H21 C21 single 1.059 0.020
TCI H21A C21 single 1.059 0.020
TCI H21B C21 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
TCI HO2 O2 C4 109.470 3.000
TCI O2 C4 C3 120.000 3.000
TCI O2 C4 C5 120.000 3.000
TCI C3 C4 C5 120.000 3.000
TCI C4 C3 H3 120.000 3.000
TCI C4 C3 C2 120.000 3.000
TCI H3 C3 C2 120.000 3.000
TCI C3 C2 C17 120.000 3.000
TCI C3 C2 C1 120.000 3.000
TCI C17 C2 C1 120.000 3.000
TCI C2 C17 H17 109.470 3.000
TCI C2 C17 H17A 109.470 3.000
TCI C2 C17 C18 109.470 3.000
TCI H17 C17 H17A 107.900 3.000
TCI H17 C17 C18 109.470 3.000
TCI H17A C17 C18 109.470 3.000
TCI C17 C18 H18 109.470 3.000
TCI C17 C18 H18A 109.470 3.000
TCI C17 C18 C19 111.000 3.000
TCI H18 C18 H18A 107.900 3.000
TCI H18 C18 C19 109.470 3.000
TCI H18A C18 C19 109.470 3.000
TCI C18 C19 H19 109.470 3.000
TCI C18 C19 H19A 109.470 3.000
TCI C18 C19 C20 111.000 3.000
TCI H19 C19 H19A 107.900 3.000
TCI H19 C19 C20 109.470 3.000
TCI H19A C19 C20 109.470 3.000
TCI C19 C20 H20 109.470 3.000
TCI C19 C20 H20A 109.470 3.000
TCI C19 C20 C21 111.000 3.000
TCI H20 C20 H20A 107.900 3.000
TCI H20 C20 C21 109.470 3.000
TCI H20A C20 C21 109.470 3.000
TCI C20 C21 H21B 109.470 3.000
TCI C20 C21 H21A 109.470 3.000
TCI C20 C21 H21 109.470 3.000
TCI H21B C21 H21A 109.470 3.000
TCI H21B C21 H21 109.470 3.000
TCI H21A C21 H21 109.470 3.000
TCI C4 C5 C6 120.000 3.000
TCI C4 C5 C7 120.000 3.000
TCI C6 C5 C7 120.000 3.000
TCI C5 C6 C1 120.000 3.000
TCI C5 C6 O1 120.000 3.000
TCI C1 C6 O1 120.000 3.000
TCI C6 C1 H1 120.000 3.000
TCI C6 C1 C2 120.000 3.000
TCI H1 C1 C2 120.000 3.000
TCI C5 C7 H7 109.470 3.000
TCI C5 C7 C12 109.470 3.000
TCI C5 C7 C8 109.500 3.000
TCI H7 C7 C12 108.340 3.000
TCI H7 C7 C8 108.810 3.000
TCI C12 C7 C8 109.470 3.000
TCI C7 C12 H12 108.340 3.000
TCI C7 C12 C13 111.000 3.000
TCI C7 C12 C11 111.000 3.000
TCI H12 C12 C13 108.340 3.000
TCI H12 C12 C11 108.340 3.000
TCI C13 C12 C11 111.000 3.000
TCI C12 C13 C15 111.000 3.000
TCI C12 C13 C14 111.000 3.000
TCI C12 C13 O1 109.470 3.000
TCI C15 C13 C14 111.000 3.000
TCI C15 C13 O1 109.470 3.000
TCI C14 C13 O1 109.470 3.000
TCI C13 C15 H15B 109.470 3.000
TCI C13 C15 H15A 109.470 3.000
TCI C13 C15 H15 109.470 3.000
TCI H15B C15 H15A 109.470 3.000
TCI H15B C15 H15 109.470 3.000
TCI H15A C15 H15 109.470 3.000
TCI C13 C14 H14B 109.470 3.000
TCI C13 C14 H14A 109.470 3.000
TCI C13 C14 H14 109.470 3.000
TCI H14B C14 H14A 109.470 3.000
TCI H14B C14 H14 109.470 3.000
TCI H14A C14 H14 109.470 3.000
TCI C13 O1 C6 120.000 3.000
TCI C12 C11 H11 109.470 3.000
TCI C12 C11 H11A 109.470 3.000
TCI C12 C11 C10 111.000 3.000
TCI H11 C11 H11A 107.900 3.000
TCI H11 C11 C10 109.470 3.000
TCI H11A C11 C10 109.470 3.000
TCI C11 C10 H10 109.470 3.000
TCI C11 C10 H10A 109.470 3.000
TCI C11 C10 C9 109.470 3.000
TCI H10 C10 H10A 107.900 3.000
TCI H10 C10 C9 109.470 3.000
TCI H10A C10 C9 109.470 3.000
TCI C10 C9 C16 120.000 3.000
TCI C10 C9 C8 120.000 3.000
TCI C16 C9 C8 120.000 3.000
TCI C9 C16 H16B 109.470 3.000
TCI C9 C16 H16A 109.470 3.000
TCI C9 C16 H16 109.470 3.000
TCI H16B C16 H16A 109.470 3.000
TCI H16B C16 H16 109.470 3.000
TCI H16A C16 H16 109.470 3.000
TCI C9 C8 H8 120.000 3.000
TCI C9 C8 C7 120.500 3.000
TCI H8 C8 C7 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
TCI var_1 HO2 O2 C4 C5 -90.057 20.000 1
TCI CONST_1 O2 C4 C3 C2 180.000 0.000 0
TCI CONST_2 C4 C3 C2 C17 180.000 0.000 0
TCI var_2 C3 C2 C17 C18 -90.032 20.000 2
TCI var_3 C2 C17 C18 C19 179.979 20.000 3
TCI var_4 C17 C18 C19 C20 179.991 20.000 3
TCI var_5 C18 C19 C20 C21 179.998 20.000 3
TCI var_6 C19 C20 C21 H21 -60.018 20.000 3
TCI CONST_3 O2 C4 C5 C7 0.000 0.000 0
TCI CONST_4 C4 C5 C6 C1 0.000 0.000 0
TCI CONST_5 C5 C6 C1 C2 0.000 0.000 0
TCI CONST_6 C6 C1 C2 C3 0.000 0.000 0
TCI var_7 C4 C5 C7 C12 -150.000 20.000 1
TCI var_8 C5 C7 C8 C9 -150.000 20.000 1
TCI var_9 C5 C7 C12 C11 180.000 20.000 3
TCI var_10 C7 C12 C13 O1 60.000 20.000 1
TCI var_11 C12 C13 C15 H15 178.287 20.000 1
TCI var_12 C12 C13 C14 H14 -58.283 20.000 1
TCI var_13 C12 C13 O1 C6 -30.000 20.000 1
TCI var_14 C13 O1 C6 C5 0.000 20.000 1
TCI var_15 C7 C12 C11 C10 -60.000 20.000 3
TCI var_16 C12 C11 C10 C9 30.000 20.000 3
TCI var_17 C11 C10 C9 C8 0.000 20.000 3
TCI var_18 C10 C9 C16 H16 180.000 20.000 1
TCI var_19 C10 C9 C8 C7 0.000 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
TCI chir_01 C7 C5 C8 C12 positiv
TCI chir_02 C12 C7 C11 C13 negativ
TCI chir_03 C13 O1 C12 C14 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
TCI plan-1 C1 0.020
TCI plan-1 C2 0.020
TCI plan-1 C6 0.020
TCI plan-1 H1 0.020
TCI plan-1 C3 0.020
TCI plan-1 C4 0.020
TCI plan-1 C5 0.020
TCI plan-1 C17 0.020
TCI plan-1 H3 0.020
TCI plan-1 O2 0.020
TCI plan-1 C7 0.020
TCI plan-1 O1 0.020
TCI plan-2 C8 0.020
TCI plan-2 C7 0.020
TCI plan-2 C9 0.020
TCI plan-2 H8 0.020
TCI plan-3 C9 0.020
TCI plan-3 C8 0.020
TCI plan-3 C10 0.020
TCI plan-3 C16 0.020
TCI plan-3 H8 0.020
# ------------------------------------------------------
|
