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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
754 754 '"(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetr' non-polymer 64 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_754
#
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
754 O3 O OC -0.500 0.000 0.000 0.000
754 C24 C C 0.000 -1.242 -0.082 0.123
754 O2 O OC -0.500 -1.763 -0.040 1.259
754 C22 C C1 0.000 -2.056 -0.225 -1.021
754 H22 H H 0.000 -1.604 -0.360 -1.989
754 C21 C C 0.000 -3.412 -0.191 -0.901
754 C23 C CH3 0.000 -4.043 0.159 0.423
754 H23B H H 0.000 -3.451 0.887 0.916
754 H23A H H 0.000 -5.015 0.547 0.261
754 H23 H H 0.000 -4.106 -0.710 1.026
754 C20 C C1 0.000 -4.224 -0.482 -2.009
754 H20 H H 0.000 -3.774 -0.733 -2.955
754 C19 C C1 0.000 -5.580 -0.448 -1.888
754 H19 H H 0.000 -6.030 -0.198 -0.943
754 C17 C C1 0.000 -6.394 -0.741 -3.000
754 H17 H H 0.000 -5.943 -0.991 -3.945
754 C11 C C 0.000 -7.744 -0.707 -2.880
754 C18 C CH3 0.000 -8.614 -1.020 -4.070
754 H18B H H 0.000 -8.113 -1.704 -4.706
754 H18A H H 0.000 -9.525 -1.448 -3.740
754 H18 H H 0.000 -8.818 -0.128 -4.604
754 C8 C CR6 0.000 -8.357 -0.365 -1.590
754 C3 C CR16 0.000 -8.935 0.891 -1.395
754 H3 H H 0.000 -8.929 1.617 -2.199
754 C7 C CR6 0.000 -8.372 -1.301 -0.541
754 O1 O O2 0.000 -7.812 -2.526 -0.709
754 C25 C CH2 0.000 -7.866 -3.421 0.404
754 H25 H H 0.000 -8.908 -3.607 0.671
754 H25A H H 0.000 -7.347 -2.975 1.255
754 C12 C CH2 0.000 -7.191 -4.742 0.029
754 H12 H H 0.000 -6.149 -4.554 -0.240
754 H12A H H 0.000 -7.710 -5.186 -0.823
754 C26 C CH3 0.000 -7.248 -5.701 1.220
754 H26B H H 0.000 -6.781 -6.618 0.963
754 H26A H H 0.000 -6.743 -5.272 2.048
754 H26 H H 0.000 -8.258 -5.884 1.483
754 C5 C CR16 0.000 -8.958 -0.961 0.662
754 H5 H H 0.000 -8.971 -1.679 1.473
754 C2 C CR6 0.000 -9.533 0.290 0.845
754 C6 C CT 0.000 -10.165 0.578 2.183
754 C15 C CH3 0.000 -9.269 0.026 3.294
754 H15B H H 0.000 -9.710 0.225 4.236
754 H15A H H 0.000 -9.158 -1.020 3.172
754 H15 H H 0.000 -8.318 0.489 3.245
754 C16 C CH3 0.000 -11.532 -0.106 2.252
754 H16B H H 0.000 -11.982 0.093 3.190
754 H16A H H 0.000 -12.154 0.265 1.478
754 H16 H H 0.000 -11.412 -1.152 2.135
754 C10 C CH2 0.000 -10.344 2.081 2.381
754 H10 H H 0.000 -9.369 2.562 2.488
754 H10A H H 0.000 -10.942 2.272 3.274
754 C9 C CH2 0.000 -11.063 2.649 1.151
754 H9 H H 0.000 -11.357 3.684 1.336
754 H9A H H 0.000 -11.951 2.053 0.931
754 C4 C CT 0.000 -10.104 2.595 -0.036
754 C1 C CR6 0.000 -9.515 1.216 -0.180
754 C14 C CH3 0.000 -8.975 3.604 0.181
754 H14B H H 0.000 -9.384 4.576 0.283
754 H14A H H 0.000 -8.439 3.353 1.060
754 H14 H H 0.000 -8.318 3.585 -0.650
754 C13 C CH3 0.000 -10.863 2.955 -1.314
754 H13B H H 0.000 -11.279 3.925 -1.218
754 H13A H H 0.000 -10.198 2.938 -2.138
754 H13 H H 0.000 -11.640 2.253 -1.474
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
754 O3 n/a C24 START
754 C24 O3 C22 .
754 O2 C24 . .
754 C22 C24 C21 .
754 H22 C22 . .
754 C21 C22 C20 .
754 C23 C21 H23 .
754 H23B C23 . .
754 H23A C23 . .
754 H23 C23 . .
754 C20 C21 C19 .
754 H20 C20 . .
754 C19 C20 C17 .
754 H19 C19 . .
754 C17 C19 C11 .
754 H17 C17 . .
754 C11 C17 C8 .
754 C18 C11 H18 .
754 H18B C18 . .
754 H18A C18 . .
754 H18 C18 . .
754 C8 C11 C7 .
754 C3 C8 H3 .
754 H3 C3 . .
754 C7 C8 C5 .
754 O1 C7 C25 .
754 C25 O1 C12 .
754 H25 C25 . .
754 H25A C25 . .
754 C12 C25 C26 .
754 H12 C12 . .
754 H12A C12 . .
754 C26 C12 H26 .
754 H26B C26 . .
754 H26A C26 . .
754 H26 C26 . .
754 C5 C7 C2 .
754 H5 C5 . .
754 C2 C5 C6 .
754 C6 C2 C10 .
754 C15 C6 H15 .
754 H15B C15 . .
754 H15A C15 . .
754 H15 C15 . .
754 C16 C6 H16 .
754 H16B C16 . .
754 H16A C16 . .
754 H16 C16 . .
754 C10 C6 C9 .
754 H10 C10 . .
754 H10A C10 . .
754 C9 C10 C4 .
754 H9 C9 . .
754 H9A C9 . .
754 C4 C9 C13 .
754 C1 C4 . .
754 C14 C4 H14 .
754 H14B C14 . .
754 H14A C14 . .
754 H14 C14 . .
754 C13 C4 H13 .
754 H13B C13 . .
754 H13A C13 . .
754 H13 C13 . END
754 C1 C2 . ADD
754 C1 C3 . 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
754 C1 C2 double 1.487 0.020
754 C1 C3 single 1.390 0.020
754 C1 C4 single 1.500 0.020
754 O1 C7 single 1.370 0.020
754 C25 O1 single 1.426 0.020
754 C2 C5 single 1.390 0.020
754 C6 C2 single 1.500 0.020
754 O2 C24 deloc 1.250 0.020
754 C3 C8 double 1.390 0.020
754 C24 O3 deloc 1.250 0.020
754 C4 C9 single 1.524 0.020
754 C13 C4 single 1.524 0.020
754 C14 C4 single 1.524 0.020
754 C5 C7 double 1.390 0.020
754 C10 C6 single 1.524 0.020
754 C15 C6 single 1.524 0.020
754 C16 C6 single 1.524 0.020
754 C7 C8 single 1.487 0.020
754 C8 C11 single 1.500 0.020
754 C9 C10 single 1.524 0.020
754 C11 C17 double 1.340 0.020
754 C18 C11 single 1.500 0.020
754 C12 C25 single 1.524 0.020
754 C26 C12 single 1.513 0.020
754 C17 C19 single 1.460 0.020
754 C19 C20 double 1.330 0.020
754 C20 C21 single 1.475 0.020
754 C21 C22 double 1.340 0.020
754 C23 C21 single 1.500 0.020
754 C22 C24 single 1.475 0.020
754 H3 C3 single 1.083 0.020
754 H5 C5 single 1.083 0.020
754 H9 C9 single 1.092 0.020
754 H9A C9 single 1.092 0.020
754 H10 C10 single 1.092 0.020
754 H10A C10 single 1.092 0.020
754 H12 C12 single 1.092 0.020
754 H12A C12 single 1.092 0.020
754 H13 C13 single 1.059 0.020
754 H13A C13 single 1.059 0.020
754 H13B C13 single 1.059 0.020
754 H14 C14 single 1.059 0.020
754 H14A C14 single 1.059 0.020
754 H14B C14 single 1.059 0.020
754 H15 C15 single 1.059 0.020
754 H15A C15 single 1.059 0.020
754 H15B C15 single 1.059 0.020
754 H16 C16 single 1.059 0.020
754 H16A C16 single 1.059 0.020
754 H16B C16 single 1.059 0.020
754 H17 C17 single 1.077 0.020
754 H18 C18 single 1.059 0.020
754 H18A C18 single 1.059 0.020
754 H18B C18 single 1.059 0.020
754 H19 C19 single 1.077 0.020
754 H20 C20 single 1.077 0.020
754 H22 C22 single 1.077 0.020
754 H23 C23 single 1.059 0.020
754 H23A C23 single 1.059 0.020
754 H23B C23 single 1.059 0.020
754 H25 C25 single 1.092 0.020
754 H25A C25 single 1.092 0.020
754 H26 C26 single 1.059 0.020
754 H26A C26 single 1.059 0.020
754 H26B C26 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
754 O3 C24 O2 123.000 3.000
754 O3 C24 C22 120.000 3.000
754 O2 C24 C22 120.000 3.000
754 C24 C22 H22 120.000 3.000
754 C24 C22 C21 120.000 3.000
754 H22 C22 C21 120.000 3.000
754 C22 C21 C23 120.000 3.000
754 C22 C21 C20 120.000 3.000
754 C23 C21 C20 120.000 3.000
754 C21 C23 H23B 109.470 3.000
754 C21 C23 H23A 109.470 3.000
754 C21 C23 H23 109.470 3.000
754 H23B C23 H23A 109.470 3.000
754 H23B C23 H23 109.470 3.000
754 H23A C23 H23 109.470 3.000
754 C21 C20 H20 120.000 3.000
754 C21 C20 C19 120.000 3.000
754 H20 C20 C19 120.000 3.000
754 C20 C19 H19 120.000 3.000
754 C20 C19 C17 120.000 3.000
754 H19 C19 C17 120.000 3.000
754 C19 C17 H17 120.000 3.000
754 C19 C17 C11 120.000 3.000
754 H17 C17 C11 120.000 3.000
754 C17 C11 C18 120.000 3.000
754 C17 C11 C8 120.000 3.000
754 C18 C11 C8 120.000 3.000
754 C11 C18 H18B 109.470 3.000
754 C11 C18 H18A 109.470 3.000
754 C11 C18 H18 109.470 3.000
754 H18B C18 H18A 109.470 3.000
754 H18B C18 H18 109.470 3.000
754 H18A C18 H18 109.470 3.000
754 C11 C8 C3 120.000 3.000
754 C11 C8 C7 120.000 3.000
754 C3 C8 C7 120.000 3.000
754 C8 C3 H3 120.000 3.000
754 C8 C3 C1 120.000 3.000
754 H3 C3 C1 120.000 3.000
754 C8 C7 O1 120.000 3.000
754 C8 C7 C5 120.000 3.000
754 O1 C7 C5 120.000 3.000
754 C7 O1 C25 120.000 3.000
754 O1 C25 H25 109.470 3.000
754 O1 C25 H25A 109.470 3.000
754 O1 C25 C12 109.470 3.000
754 H25 C25 H25A 107.900 3.000
754 H25 C25 C12 109.470 3.000
754 H25A C25 C12 109.470 3.000
754 C25 C12 H12 109.470 3.000
754 C25 C12 H12A 109.470 3.000
754 C25 C12 C26 111.000 3.000
754 H12 C12 H12A 107.900 3.000
754 H12 C12 C26 109.470 3.000
754 H12A C12 C26 109.470 3.000
754 C12 C26 H26B 109.470 3.000
754 C12 C26 H26A 109.470 3.000
754 C12 C26 H26 109.470 3.000
754 H26B C26 H26A 109.470 3.000
754 H26B C26 H26 109.470 3.000
754 H26A C26 H26 109.470 3.000
754 C7 C5 H5 120.000 3.000
754 C7 C5 C2 120.000 3.000
754 H5 C5 C2 120.000 3.000
754 C5 C2 C6 120.000 3.000
754 C5 C2 C1 120.000 3.000
754 C6 C2 C1 120.000 3.000
754 C2 C6 C15 109.500 3.000
754 C2 C6 C16 109.500 3.000
754 C2 C6 C10 109.500 3.000
754 C15 C6 C16 111.000 3.000
754 C15 C6 C10 111.000 3.000
754 C16 C6 C10 111.000 3.000
754 C6 C15 H15B 109.470 3.000
754 C6 C15 H15A 109.470 3.000
754 C6 C15 H15 109.470 3.000
754 H15B C15 H15A 109.470 3.000
754 H15B C15 H15 109.470 3.000
754 H15A C15 H15 109.470 3.000
754 C6 C16 H16B 109.470 3.000
754 C6 C16 H16A 109.470 3.000
754 C6 C16 H16 109.470 3.000
754 H16B C16 H16A 109.470 3.000
754 H16B C16 H16 109.470 3.000
754 H16A C16 H16 109.470 3.000
754 C6 C10 H10 109.470 3.000
754 C6 C10 H10A 109.470 3.000
754 C6 C10 C9 111.000 3.000
754 H10 C10 H10A 107.900 3.000
754 H10 C10 C9 109.470 3.000
754 H10A C10 C9 109.470 3.000
754 C10 C9 H9 109.470 3.000
754 C10 C9 H9A 109.470 3.000
754 C10 C9 C4 111.000 3.000
754 H9 C9 H9A 107.900 3.000
754 H9 C9 C4 109.470 3.000
754 H9A C9 C4 109.470 3.000
754 C9 C4 C1 109.500 3.000
754 C9 C4 C14 111.000 3.000
754 C9 C4 C13 111.000 3.000
754 C1 C4 C14 109.500 3.000
754 C1 C4 C13 109.500 3.000
754 C14 C4 C13 111.000 3.000
754 C4 C1 C2 120.000 3.000
754 C4 C1 C3 120.000 3.000
754 C2 C1 C3 120.000 3.000
754 C4 C14 H14B 109.470 3.000
754 C4 C14 H14A 109.470 3.000
754 C4 C14 H14 109.470 3.000
754 H14B C14 H14A 109.470 3.000
754 H14B C14 H14 109.470 3.000
754 H14A C14 H14 109.470 3.000
754 C4 C13 H13B 109.470 3.000
754 C4 C13 H13A 109.470 3.000
754 C4 C13 H13 109.470 3.000
754 H13B C13 H13A 109.470 3.000
754 H13B C13 H13 109.470 3.000
754 H13A C13 H13 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
754 var_1 O3 C24 C22 C21 -173.958 20.000 1
754 CONST_1 C24 C22 C21 C20 -172.780 0.000 0
754 var_2 C22 C21 C23 H23 -84.561 20.000 1
754 var_3 C22 C21 C20 C19 180.000 20.000 1
754 CONST_2 C21 C20 C19 C17 179.996 0.000 0
754 var_4 C20 C19 C17 C11 179.991 20.000 1
754 CONST_3 C19 C17 C11 C8 0.026 0.000 0
754 var_5 C17 C11 C18 H18 -90.030 20.000 1
754 var_6 C17 C11 C8 C7 -75.081 20.000 1
754 CONST_4 C11 C8 C3 C1 180.000 0.000 0
754 CONST_5 C11 C8 C7 C5 180.000 0.000 0
754 var_7 C8 C7 O1 C25 179.966 20.000 1
754 var_8 C7 O1 C25 C12 179.965 20.000 1
754 var_9 O1 C25 C12 C26 179.998 20.000 3
754 var_10 C25 C12 C26 H26 59.983 20.000 3
754 CONST_6 C8 C7 C5 C2 0.000 0.000 0
754 CONST_7 C7 C5 C2 C6 180.000 0.000 0
754 var_11 C5 C2 C6 C10 150.000 20.000 1
754 var_12 C2 C6 C15 H15 60.032 20.000 1
754 var_13 C2 C6 C16 H16 60.037 20.000 1
754 var_14 C2 C6 C10 C9 60.000 20.000 1
754 var_15 C6 C10 C9 C4 -60.000 20.000 3
754 var_16 C10 C9 C4 C13 180.000 20.000 1
754 var_17 C9 C4 C1 C2 -30.000 20.000 1
754 CONST_8 C4 C1 C2 C5 180.000 0.000 0
754 CONST_9 C4 C1 C3 C8 180.000 0.000 0
754 var_18 C9 C4 C14 H14 -178.832 20.000 1
754 var_19 C9 C4 C13 H13 -61.107 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
754 chir_01 C4 C1 C9 C13 positiv
754 chir_02 C6 C2 C10 C15 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
754 plan-1 C1 0.020
754 plan-1 C2 0.020
754 plan-1 C3 0.020
754 plan-1 C4 0.020
754 plan-1 C5 0.020
754 plan-1 C7 0.020
754 plan-1 C8 0.020
754 plan-1 C6 0.020
754 plan-1 H3 0.020
754 plan-1 H5 0.020
754 plan-1 O1 0.020
754 plan-1 C11 0.020
754 plan-2 C11 0.020
754 plan-2 C8 0.020
754 plan-2 C17 0.020
754 plan-2 C18 0.020
754 plan-2 C19 0.020
754 plan-2 H17 0.020
754 plan-2 H19 0.020
754 plan-3 C19 0.020
754 plan-3 C17 0.020
754 plan-3 C20 0.020
754 plan-3 H19 0.020
754 plan-3 C21 0.020
754 plan-3 H20 0.020
754 plan-3 H17 0.020
754 plan-4 C21 0.020
754 plan-4 C20 0.020
754 plan-4 C22 0.020
754 plan-4 C23 0.020
754 plan-4 C24 0.020
754 plan-4 H22 0.020
754 plan-4 H20 0.020
754 plan-5 C24 0.020
754 plan-5 O2 0.020
754 plan-5 O3 0.020
754 plan-5 C22 0.020
754 plan-5 H22 0.020
# ------------------------------------------------------
|
