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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
RO7 RO7 '"(2S)-2-methoxy-3-{4-[2-(5-methyl-2-' non-polymer 53 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RO7
#
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
RO7 O18 O OC -0.500 0.000 0.000 0.000
RO7 C10 C C 0.000 -0.992 -0.761 -0.028
RO7 O21 O OC -0.500 -0.837 -1.983 -0.248
RO7 C14 C CH1 0.000 -2.374 -0.207 0.201
RO7 H14 H H 0.000 -2.857 -0.755 1.023
RO7 O24 O O2 0.000 -2.281 1.178 0.543
RO7 C28 C CH3 0.000 -2.160 1.423 1.945
RO7 H28B H H 0.000 -3.008 1.034 2.447
RO7 H28A H H 0.000 -1.286 0.952 2.313
RO7 H28 H H 0.000 -2.097 2.467 2.117
RO7 C11 C CH2 0.000 -3.205 -0.363 -1.073
RO7 H11 H H 0.000 -3.201 -1.410 -1.383
RO7 H11A H H 0.000 -2.774 0.252 -1.865
RO7 C8 C CR6 0.000 -4.622 0.078 -0.807
RO7 C17 C CR16 0.000 -5.573 -0.852 -0.463
RO7 H17 H H 0.000 -5.303 -1.897 -0.385
RO7 C19 C CR16 0.000 -6.880 -0.457 -0.216
RO7 H19 H H 0.000 -7.624 -1.196 0.055
RO7 C6 C CR56 0.000 -4.960 1.431 -0.916
RO7 S9 S S2 0.000 -3.973 2.825 -1.338
RO7 C12 C CR15 0.000 -5.331 3.922 -1.176
RO7 H12 H H 0.000 -5.274 4.991 -1.338
RO7 C15 C CR15 0.000 -6.429 3.279 -0.833
RO7 H15 H H 0.000 -7.377 3.782 -0.683
RO7 C5 C CR56 0.000 -6.272 1.842 -0.669
RO7 C13 C CR6 0.000 -7.236 0.869 -0.312
RO7 O22 O O2 0.000 -8.519 1.245 -0.067
RO7 C23 C CH2 0.000 -9.442 0.213 0.284
RO7 H23 H H 0.000 -9.102 -0.285 1.194
RO7 H23A H H 0.000 -9.498 -0.515 -0.528
RO7 C20 C CH2 0.000 -10.825 0.824 0.520
RO7 H20 H H 0.000 -11.163 1.322 -0.392
RO7 H20A H H 0.000 -10.766 1.553 1.330
RO7 C4 C CR5 0.000 -11.799 -0.265 0.891
RO7 C7 C CR5 0.000 -12.069 -0.697 2.135
RO7 C25 C CH3 0.000 -11.455 -0.183 3.412
RO7 H25B H H 0.000 -10.406 -0.329 3.384
RO7 H25A H H 0.000 -11.664 0.850 3.514
RO7 H25 H H 0.000 -11.862 -0.708 4.236
RO7 N1 N NRD5 0.000 -12.548 -0.978 0.036
RO7 C2 C CR5 0.000 -13.275 -1.827 0.724
RO7 O3 O O2 0.000 -12.995 -1.671 2.029
RO7 C16 C CR6 0.000 -14.240 -2.793 0.158
RO7 C27 C CR16 0.000 -14.446 -2.852 -1.221
RO7 H27 H H 0.000 -13.901 -2.187 -1.879
RO7 C30 C CR16 0.000 -15.344 -3.760 -1.743
RO7 H30 H H 0.000 -15.497 -3.815 -2.814
RO7 C31 C CR16 0.000 -16.049 -4.602 -0.901
RO7 H31 H H 0.000 -16.757 -5.309 -1.316
RO7 C29 C CR16 0.000 -15.855 -4.544 0.467
RO7 H29 H H 0.000 -16.410 -5.206 1.120
RO7 C26 C CR16 0.000 -14.955 -3.646 1.002
RO7 H26 H H 0.000 -14.803 -3.602 2.073
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
RO7 O18 n/a C10 START
RO7 C10 O18 C14 .
RO7 O21 C10 . .
RO7 C14 C10 C11 .
RO7 H14 C14 . .
RO7 O24 C14 C28 .
RO7 C28 O24 H28 .
RO7 H28B C28 . .
RO7 H28A C28 . .
RO7 H28 C28 . .
RO7 C11 C14 C8 .
RO7 H11 C11 . .
RO7 H11A C11 . .
RO7 C8 C11 C6 .
RO7 C17 C8 C19 .
RO7 H17 C17 . .
RO7 C19 C17 H19 .
RO7 H19 C19 . .
RO7 C6 C8 C5 .
RO7 S9 C6 C12 .
RO7 C12 S9 C15 .
RO7 H12 C12 . .
RO7 C15 C12 H15 .
RO7 H15 C15 . .
RO7 C5 C6 C13 .
RO7 C13 C5 O22 .
RO7 O22 C13 C23 .
RO7 C23 O22 C20 .
RO7 H23 C23 . .
RO7 H23A C23 . .
RO7 C20 C23 C4 .
RO7 H20 C20 . .
RO7 H20A C20 . .
RO7 C4 C20 N1 .
RO7 C7 C4 C25 .
RO7 C25 C7 H25 .
RO7 H25B C25 . .
RO7 H25A C25 . .
RO7 H25 C25 . .
RO7 N1 C4 C2 .
RO7 C2 N1 C16 .
RO7 O3 C2 . .
RO7 C16 C2 C27 .
RO7 C27 C16 C30 .
RO7 H27 C27 . .
RO7 C30 C27 C31 .
RO7 H30 C30 . .
RO7 C31 C30 C29 .
RO7 H31 C31 . .
RO7 C29 C31 C26 .
RO7 H29 C29 . .
RO7 C26 C29 H26 .
RO7 H26 C26 . END
RO7 C7 O3 . ADD
RO7 C16 C26 . ADD
RO7 C13 C19 . ADD
RO7 C5 C15 . 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
RO7 C25 C7 single 1.506 0.020
RO7 C7 O3 single 1.370 0.020
RO7 C7 C4 double 1.490 0.020
RO7 O3 C2 single 1.370 0.020
RO7 C16 C2 single 1.490 0.020
RO7 C2 N1 double 1.350 0.020
RO7 C16 C26 double 1.390 0.020
RO7 C27 C16 single 1.390 0.020
RO7 C26 C29 single 1.390 0.020
RO7 C29 C31 double 1.390 0.020
RO7 C31 C30 single 1.390 0.020
RO7 C30 C27 double 1.390 0.020
RO7 N1 C4 single 1.350 0.020
RO7 C4 C20 single 1.510 0.020
RO7 C20 C23 single 1.524 0.020
RO7 C23 O22 single 1.426 0.020
RO7 O22 C13 single 1.370 0.020
RO7 C13 C19 double 1.390 0.020
RO7 C13 C5 single 1.490 0.020
RO7 C19 C17 single 1.390 0.020
RO7 C17 C8 double 1.390 0.020
RO7 C5 C15 single 1.440 0.020
RO7 C5 C6 double 1.490 0.020
RO7 C15 C12 double 1.380 0.020
RO7 C12 S9 single 1.745 0.020
RO7 S9 C6 single 1.695 0.020
RO7 C6 C8 single 1.490 0.020
RO7 C8 C11 single 1.511 0.020
RO7 C11 C14 single 1.524 0.020
RO7 O24 C14 single 1.426 0.020
RO7 C14 C10 single 1.500 0.020
RO7 C28 O24 single 1.426 0.020
RO7 O21 C10 deloc 1.250 0.020
RO7 C10 O18 deloc 1.250 0.020
RO7 H25 C25 single 1.059 0.020
RO7 H25A C25 single 1.059 0.020
RO7 H25B C25 single 1.059 0.020
RO7 H26 C26 single 1.083 0.020
RO7 H29 C29 single 1.083 0.020
RO7 H31 C31 single 1.083 0.020
RO7 H30 C30 single 1.083 0.020
RO7 H27 C27 single 1.083 0.020
RO7 H20 C20 single 1.092 0.020
RO7 H20A C20 single 1.092 0.020
RO7 H23 C23 single 1.092 0.020
RO7 H23A C23 single 1.092 0.020
RO7 H19 C19 single 1.083 0.020
RO7 H17 C17 single 1.083 0.020
RO7 H15 C15 single 1.083 0.020
RO7 H12 C12 single 1.083 0.020
RO7 H11 C11 single 1.092 0.020
RO7 H11A C11 single 1.092 0.020
RO7 H14 C14 single 1.099 0.020
RO7 H28 C28 single 1.059 0.020
RO7 H28A C28 single 1.059 0.020
RO7 H28B C28 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
RO7 O18 C10 O21 123.000 3.000
RO7 O18 C10 C14 118.500 3.000
RO7 O21 C10 C14 118.500 3.000
RO7 C10 C14 H14 108.810 3.000
RO7 C10 C14 O24 109.470 3.000
RO7 C10 C14 C11 109.470 3.000
RO7 H14 C14 O24 109.470 3.000
RO7 H14 C14 C11 108.340 3.000
RO7 O24 C14 C11 109.470 3.000
RO7 C14 O24 C28 111.800 3.000
RO7 O24 C28 H28B 109.470 3.000
RO7 O24 C28 H28A 109.470 3.000
RO7 O24 C28 H28 109.470 3.000
RO7 H28B C28 H28A 109.470 3.000
RO7 H28B C28 H28 109.470 3.000
RO7 H28A C28 H28 109.470 3.000
RO7 C14 C11 H11 109.470 3.000
RO7 C14 C11 H11A 109.470 3.000
RO7 C14 C11 C8 109.470 3.000
RO7 H11 C11 H11A 107.900 3.000
RO7 H11 C11 C8 109.470 3.000
RO7 H11A C11 C8 109.470 3.000
RO7 C11 C8 C17 120.000 3.000
RO7 C11 C8 C6 120.000 3.000
RO7 C17 C8 C6 120.000 3.000
RO7 C8 C17 H17 120.000 3.000
RO7 C8 C17 C19 120.000 3.000
RO7 H17 C17 C19 120.000 3.000
RO7 C17 C19 H19 120.000 3.000
RO7 C17 C19 C13 120.000 3.000
RO7 H19 C19 C13 120.000 3.000
RO7 C8 C6 S9 120.000 3.000
RO7 C8 C6 C5 120.000 3.000
RO7 S9 C6 C5 120.000 3.000
RO7 C6 S9 C12 92.228 3.000
RO7 S9 C12 H12 108.000 3.000
RO7 S9 C12 C15 108.000 3.000
RO7 H12 C12 C15 126.000 3.000
RO7 C12 C15 H15 126.000 3.000
RO7 C12 C15 C5 108.000 3.000
RO7 H15 C15 C5 108.000 3.000
RO7 C6 C5 C13 120.000 3.000
RO7 C6 C5 C15 120.000 3.000
RO7 C13 C5 C15 132.000 3.000
RO7 C5 C13 O22 120.000 3.000
RO7 C5 C13 C19 120.000 3.000
RO7 O22 C13 C19 120.000 3.000
RO7 C13 O22 C23 120.000 3.000
RO7 O22 C23 H23 109.470 3.000
RO7 O22 C23 H23A 109.470 3.000
RO7 O22 C23 C20 109.470 3.000
RO7 H23 C23 H23A 107.900 3.000
RO7 H23 C23 C20 109.470 3.000
RO7 H23A C23 C20 109.470 3.000
RO7 C23 C20 H20 109.470 3.000
RO7 C23 C20 H20A 109.470 3.000
RO7 C23 C20 C4 109.470 3.000
RO7 H20 C20 H20A 107.900 3.000
RO7 H20 C20 C4 109.470 3.000
RO7 H20A C20 C4 109.470 3.000
RO7 C20 C4 C7 126.000 3.000
RO7 C20 C4 N1 126.000 3.000
RO7 C7 C4 N1 108.000 3.000
RO7 C4 C7 C25 126.000 3.000
RO7 C4 C7 O3 108.000 3.000
RO7 C25 C7 O3 108.000 3.000
RO7 C7 C25 H25B 109.470 3.000
RO7 C7 C25 H25A 109.470 3.000
RO7 C7 C25 H25 109.470 3.000
RO7 H25B C25 H25A 109.470 3.000
RO7 H25B C25 H25 109.470 3.000
RO7 H25A C25 H25 109.470 3.000
RO7 C4 N1 C2 108.000 3.000
RO7 N1 C2 O3 108.000 3.000
RO7 N1 C2 C16 126.000 3.000
RO7 O3 C2 C16 126.000 3.000
RO7 C2 O3 C7 108.000 3.000
RO7 C2 C16 C27 120.000 3.000
RO7 C2 C16 C26 120.000 3.000
RO7 C27 C16 C26 120.000 3.000
RO7 C16 C27 H27 120.000 3.000
RO7 C16 C27 C30 120.000 3.000
RO7 H27 C27 C30 120.000 3.000
RO7 C27 C30 H30 120.000 3.000
RO7 C27 C30 C31 120.000 3.000
RO7 H30 C30 C31 120.000 3.000
RO7 C30 C31 H31 120.000 3.000
RO7 C30 C31 C29 120.000 3.000
RO7 H31 C31 C29 120.000 3.000
RO7 C31 C29 H29 120.000 3.000
RO7 C31 C29 C26 120.000 3.000
RO7 H29 C29 C26 120.000 3.000
RO7 C29 C26 H26 120.000 3.000
RO7 C29 C26 C16 120.000 3.000
RO7 H26 C26 C16 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
RO7 var_1 O18 C10 C14 C11 115.008 20.000 3
RO7 var_2 C10 C14 O24 C28 -90.010 20.000 1
RO7 var_3 C14 O24 C28 H28 -179.984 20.000 1
RO7 var_4 C10 C14 C11 C8 174.997 20.000 3
RO7 var_5 C14 C11 C8 C6 85.243 20.000 2
RO7 CONST_1 C11 C8 C17 C19 180.000 0.000 0
RO7 CONST_2 C8 C17 C19 C13 0.000 0.000 0
RO7 CONST_3 C11 C8 C6 C5 180.000 0.000 0
RO7 CONST_4 C8 C6 S9 C12 180.000 0.000 0
RO7 CONST_5 C6 S9 C12 C15 0.000 0.000 0
RO7 CONST_6 S9 C12 C15 C5 0.000 0.000 0
RO7 CONST_7 C8 C6 C5 C13 0.000 0.000 0
RO7 CONST_8 C6 C5 C15 C12 0.000 0.000 0
RO7 CONST_9 C6 C5 C13 O22 180.000 0.000 0
RO7 CONST_10 C5 C13 C19 C17 0.000 0.000 0
RO7 var_6 C5 C13 O22 C23 179.747 20.000 1
RO7 var_7 C13 O22 C23 C20 -179.993 20.000 1
RO7 var_8 O22 C23 C20 C4 -179.963 20.000 3
RO7 var_9 C23 C20 C4 N1 -89.864 20.000 2
RO7 CONST_11 C20 C4 C7 C25 0.000 0.000 0
RO7 CONST_12 C4 C7 O3 C2 0.000 0.000 0
RO7 var_10 C4 C7 C25 H25 179.767 20.000 1
RO7 CONST_13 C20 C4 N1 C2 180.000 0.000 0
RO7 CONST_14 C4 N1 C2 C16 180.000 0.000 0
RO7 CONST_15 N1 C2 O3 C7 0.000 0.000 0
RO7 var_11 N1 C2 C16 C27 -0.272 20.000 1
RO7 CONST_16 C2 C16 C26 C29 180.000 0.000 0
RO7 CONST_17 C2 C16 C27 C30 180.000 0.000 0
RO7 CONST_18 C16 C27 C30 C31 0.000 0.000 0
RO7 CONST_19 C27 C30 C31 C29 0.000 0.000 0
RO7 CONST_20 C30 C31 C29 C26 0.000 0.000 0
RO7 CONST_21 C31 C29 C26 C16 0.000 0.000 0
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
RO7 chir_01 C14 C11 O24 C10 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
RO7 plan-1 C7 0.020
RO7 plan-1 C25 0.020
RO7 plan-1 O3 0.020
RO7 plan-1 C4 0.020
RO7 plan-1 C2 0.020
RO7 plan-1 N1 0.020
RO7 plan-1 C16 0.020
RO7 plan-1 C20 0.020
RO7 plan-2 C16 0.020
RO7 plan-2 C2 0.020
RO7 plan-2 C26 0.020
RO7 plan-2 C27 0.020
RO7 plan-2 C29 0.020
RO7 plan-2 C31 0.020
RO7 plan-2 C30 0.020
RO7 plan-2 H26 0.020
RO7 plan-2 H29 0.020
RO7 plan-2 H31 0.020
RO7 plan-2 H30 0.020
RO7 plan-2 H27 0.020
RO7 plan-3 C13 0.020
RO7 plan-3 O22 0.020
RO7 plan-3 C19 0.020
RO7 plan-3 C5 0.020
RO7 plan-3 C17 0.020
RO7 plan-3 C8 0.020
RO7 plan-3 H19 0.020
RO7 plan-3 H17 0.020
RO7 plan-3 C15 0.020
RO7 plan-3 C6 0.020
RO7 plan-3 C12 0.020
RO7 plan-3 S9 0.020
RO7 plan-3 H15 0.020
RO7 plan-3 H12 0.020
RO7 plan-3 C11 0.020
RO7 plan-4 C10 0.020
RO7 plan-4 C14 0.020
RO7 plan-4 O21 0.020
RO7 plan-4 O18 0.020
# ------------------------------------------------------
|
