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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
RO0 RO0 '1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOX' non-polymer 78 40 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RO0
#
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
RO0 C40 C CH3 0.000 0.000 0.000 0.000
RO0 H401 H H 0.000 0.242 -0.230 -1.005
RO0 H402 H H 0.000 0.467 0.910 0.276
RO0 H403 H H 0.000 0.343 -0.778 0.632
RO0 O37 O O2 0.000 -1.417 0.131 0.132
RO0 C34 C CR6 0.000 -1.797 1.139 -0.696
RO0 C36 C CR16 0.000 -0.849 1.809 -1.457
RO0 H36 H H 0.000 0.195 1.528 -1.391
RO0 C39 C CR16 0.000 -1.238 2.833 -2.299
RO0 H39 H H 0.000 -0.498 3.359 -2.890
RO0 C38 C CR16 0.000 -2.571 3.187 -2.388
RO0 H38 H H 0.000 -2.875 3.990 -3.048
RO0 C35 C CR16 0.000 -3.518 2.518 -1.634
RO0 H35 H H 0.000 -4.562 2.798 -1.705
RO0 C32 C CR6 0.000 -3.134 1.493 -0.792
RO0 C29 C CH1 0.000 -4.168 0.765 0.029
RO0 H29 H H 0.000 -3.679 -0.015 0.630
RO0 C25 C CH2 0.000 -4.880 1.756 0.956
RO0 H251 H H 0.000 -5.301 2.572 0.365
RO0 H252 H H 0.000 -4.166 2.161 1.676
RO0 C20 C CH2 0.000 -6.002 1.030 1.700
RO0 H202 H H 0.000 -6.492 1.729 2.381
RO0 H201 H H 0.000 -5.578 0.203 2.272
RO0 C26 C CH2 0.000 -5.202 0.123 -0.901
RO0 H261 H H 0.000 -4.719 -0.642 -1.512
RO0 H262 H H 0.000 -5.634 0.887 -1.550
RO0 C21 C CH2 0.000 -6.308 -0.518 -0.059
RO0 H211 H H 0.000 -5.869 -1.265 0.605
RO0 H212 H H 0.000 -7.031 -1.000 -0.719
RO0 N15 N NT 0.000 -6.982 0.512 0.739
RO0 C11 C CH2 0.000 -8.019 -0.173 1.522
RO0 H111 H H 0.000 -8.286 0.439 2.386
RO0 H112 H H 0.000 -7.638 -1.137 1.865
RO0 C5 C CR6 0.000 -9.236 -0.389 0.661
RO0 C2 C CR66 0.000 -10.102 0.678 0.360
RO0 C6 C CR16 0.000 -9.879 1.976 0.839
RO0 H6 H H 0.000 -9.019 2.187 1.463
RO0 C12 C CR6 0.000 -10.753 2.973 0.514
RO0 O16 O O2 0.000 -10.537 4.233 0.978
RO0 C22 C CH3 0.000 -9.340 4.185 1.758
RO0 H223 H H 0.000 -9.131 5.149 2.143
RO0 H222 H H 0.000 -9.468 3.505 2.560
RO0 H221 H H 0.000 -8.534 3.866 1.150
RO0 C9 C CR6 0.000 -11.872 2.715 -0.293
RO0 O14 O O2 0.000 -12.724 3.728 -0.600
RO0 C19 C CH3 0.000 -13.751 3.168 -1.422
RO0 H193 H H 0.000 -14.443 3.925 -1.687
RO0 H192 H H 0.000 -13.319 2.762 -2.300
RO0 H191 H H 0.000 -14.252 2.403 -0.889
RO0 C4 C CR16 0.000 -12.114 1.461 -0.773
RO0 H4 H H 0.000 -12.984 1.273 -1.392
RO0 C10 C CR16 0.000 -9.521 -1.623 0.159
RO0 H10 H H 0.000 -8.859 -2.449 0.388
RO0 N8 N NRD6 0.000 -10.585 -1.841 -0.601
RO0 C3 C CR6 0.000 -11.435 -0.893 -0.922
RO0 C1 C CR66 0.000 -11.230 0.417 -0.461
RO0 C7 C CH2 0.000 -12.625 -1.209 -1.791
RO0 H71 H H 0.000 -12.374 -2.030 -2.466
RO0 H72 H H 0.000 -12.893 -0.327 -2.376
RO0 C13 C CR6 0.000 -13.790 -1.610 -0.922
RO0 C18 C CR16 0.000 -14.671 -0.648 -0.463
RO0 H18 H H 0.000 -14.523 0.391 -0.730
RO0 C24 C CR16 0.000 -15.739 -1.010 0.335
RO0 H24 H H 0.000 -16.428 -0.254 0.693
RO0 C27 C CR6 0.000 -15.930 -2.339 0.678
RO0 O30 O O2 0.000 -16.981 -2.696 1.463
RO0 C33 C CH3 0.000 -17.696 -1.496 1.768
RO0 H333 H H 0.000 -18.032 -1.047 0.870
RO0 H332 H H 0.000 -18.528 -1.727 2.381
RO0 H331 H H 0.000 -17.056 -0.824 2.280
RO0 C23 C CR6 0.000 -15.040 -3.306 0.221
RO0 C17 C CR16 0.000 -13.974 -2.938 -0.583
RO0 H17 H H 0.000 -13.285 -3.690 -0.946
RO0 O28 O O2 0.000 -15.222 -4.611 0.555
RO0 C31 C CH3 0.000 -14.168 -5.348 -0.067
RO0 H313 H H 0.000 -13.234 -4.997 0.288
RO0 H312 H H 0.000 -14.270 -6.376 0.166
RO0 H311 H H 0.000 -14.218 -5.218 -1.117
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
RO0 C40 n/a O37 START
RO0 H401 C40 . .
RO0 H402 C40 . .
RO0 H403 C40 . .
RO0 O37 C40 C34 .
RO0 C34 O37 C36 .
RO0 C36 C34 C39 .
RO0 H36 C36 . .
RO0 C39 C36 C38 .
RO0 H39 C39 . .
RO0 C38 C39 C35 .
RO0 H38 C38 . .
RO0 C35 C38 C32 .
RO0 H35 C35 . .
RO0 C32 C35 C29 .
RO0 C29 C32 C26 .
RO0 H29 C29 . .
RO0 C25 C29 C20 .
RO0 H251 C25 . .
RO0 H252 C25 . .
RO0 C20 C25 H201 .
RO0 H202 C20 . .
RO0 H201 C20 . .
RO0 C26 C29 C21 .
RO0 H261 C26 . .
RO0 H262 C26 . .
RO0 C21 C26 N15 .
RO0 H211 C21 . .
RO0 H212 C21 . .
RO0 N15 C21 C11 .
RO0 C11 N15 C5 .
RO0 H111 C11 . .
RO0 H112 C11 . .
RO0 C5 C11 C10 .
RO0 C2 C5 C6 .
RO0 C6 C2 C12 .
RO0 H6 C6 . .
RO0 C12 C6 C9 .
RO0 O16 C12 C22 .
RO0 C22 O16 H221 .
RO0 H223 C22 . .
RO0 H222 C22 . .
RO0 H221 C22 . .
RO0 C9 C12 C4 .
RO0 O14 C9 C19 .
RO0 C19 O14 H191 .
RO0 H193 C19 . .
RO0 H192 C19 . .
RO0 H191 C19 . .
RO0 C4 C9 H4 .
RO0 H4 C4 . .
RO0 C10 C5 N8 .
RO0 H10 C10 . .
RO0 N8 C10 C3 .
RO0 C3 N8 C7 .
RO0 C1 C3 . .
RO0 C7 C3 C13 .
RO0 H71 C7 . .
RO0 H72 C7 . .
RO0 C13 C7 C18 .
RO0 C18 C13 C24 .
RO0 H18 C18 . .
RO0 C24 C18 C27 .
RO0 H24 C24 . .
RO0 C27 C24 C23 .
RO0 O30 C27 C33 .
RO0 C33 O30 H331 .
RO0 H333 C33 . .
RO0 H332 C33 . .
RO0 H331 C33 . .
RO0 C23 C27 O28 .
RO0 C17 C23 H17 .
RO0 H17 C17 . .
RO0 O28 C23 C31 .
RO0 C31 O28 H311 .
RO0 H313 C31 . .
RO0 H312 C31 . .
RO0 H311 C31 . END
RO0 C1 C2 . ADD
RO0 C1 C4 . ADD
RO0 C13 C17 . ADD
RO0 N15 C20 . ADD
RO0 C32 C34 . 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
RO0 C1 C2 single 1.490 0.020
RO0 C1 C3 single 1.490 0.020
RO0 C1 C4 double 1.390 0.020
RO0 C2 C5 single 1.490 0.020
RO0 C6 C2 double 1.390 0.020
RO0 C7 C3 single 1.511 0.020
RO0 C3 N8 double 1.350 0.020
RO0 C4 C9 single 1.390 0.020
RO0 H4 C4 single 1.083 0.020
RO0 C10 C5 double 1.390 0.020
RO0 C5 C11 single 1.511 0.020
RO0 C12 C6 single 1.390 0.020
RO0 H6 C6 single 1.083 0.020
RO0 C13 C7 single 1.511 0.020
RO0 H71 C7 single 1.092 0.020
RO0 H72 C7 single 1.092 0.020
RO0 N8 C10 single 1.337 0.020
RO0 C9 C12 double 1.487 0.020
RO0 O14 C9 single 1.370 0.020
RO0 H10 C10 single 1.083 0.020
RO0 C11 N15 single 1.469 0.020
RO0 H111 C11 single 1.092 0.020
RO0 H112 C11 single 1.092 0.020
RO0 O16 C12 single 1.370 0.020
RO0 C13 C17 single 1.390 0.020
RO0 C18 C13 double 1.390 0.020
RO0 C19 O14 single 1.426 0.020
RO0 N15 C20 single 1.469 0.020
RO0 N15 C21 single 1.469 0.020
RO0 C22 O16 single 1.426 0.020
RO0 C17 C23 double 1.390 0.020
RO0 H17 C17 single 1.083 0.020
RO0 C24 C18 single 1.390 0.020
RO0 H18 C18 single 1.083 0.020
RO0 H191 C19 single 1.059 0.020
RO0 H192 C19 single 1.059 0.020
RO0 H193 C19 single 1.059 0.020
RO0 C20 C25 single 1.524 0.020
RO0 H201 C20 single 1.092 0.020
RO0 H202 C20 single 1.092 0.020
RO0 C21 C26 single 1.524 0.020
RO0 H211 C21 single 1.092 0.020
RO0 H212 C21 single 1.092 0.020
RO0 H221 C22 single 1.059 0.020
RO0 H222 C22 single 1.059 0.020
RO0 H223 C22 single 1.059 0.020
RO0 C23 C27 single 1.487 0.020
RO0 O28 C23 single 1.370 0.020
RO0 C27 C24 double 1.390 0.020
RO0 H24 C24 single 1.083 0.020
RO0 C25 C29 single 1.524 0.020
RO0 H251 C25 single 1.092 0.020
RO0 H252 C25 single 1.092 0.020
RO0 C26 C29 single 1.524 0.020
RO0 H261 C26 single 1.092 0.020
RO0 H262 C26 single 1.092 0.020
RO0 O30 C27 single 1.370 0.020
RO0 C31 O28 single 1.426 0.020
RO0 C29 C32 single 1.480 0.020
RO0 H29 C29 single 1.099 0.020
RO0 C33 O30 single 1.426 0.020
RO0 H311 C31 single 1.059 0.020
RO0 H312 C31 single 1.059 0.020
RO0 H313 C31 single 1.059 0.020
RO0 C32 C34 single 1.487 0.020
RO0 C32 C35 double 1.390 0.020
RO0 H331 C33 single 1.059 0.020
RO0 H332 C33 single 1.059 0.020
RO0 H333 C33 single 1.059 0.020
RO0 C36 C34 double 1.390 0.020
RO0 C34 O37 single 1.370 0.020
RO0 C35 C38 single 1.390 0.020
RO0 H35 C35 single 1.083 0.020
RO0 C39 C36 single 1.390 0.020
RO0 H36 C36 single 1.083 0.020
RO0 O37 C40 single 1.426 0.020
RO0 C38 C39 double 1.390 0.020
RO0 H38 C38 single 1.083 0.020
RO0 H39 C39 single 1.083 0.020
RO0 H401 C40 single 1.059 0.020
RO0 H402 C40 single 1.059 0.020
RO0 H403 C40 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
RO0 H401 C40 H402 109.470 3.000
RO0 H401 C40 H403 109.470 3.000
RO0 H402 C40 H403 109.470 3.000
RO0 H401 C40 O37 109.470 3.000
RO0 H402 C40 O37 109.470 3.000
RO0 H403 C40 O37 109.470 3.000
RO0 C40 O37 C34 120.000 3.000
RO0 O37 C34 C36 120.000 3.000
RO0 O37 C34 C32 120.000 3.000
RO0 C36 C34 C32 120.000 3.000
RO0 C34 C36 H36 120.000 3.000
RO0 C34 C36 C39 120.000 3.000
RO0 H36 C36 C39 120.000 3.000
RO0 C36 C39 H39 120.000 3.000
RO0 C36 C39 C38 120.000 3.000
RO0 H39 C39 C38 120.000 3.000
RO0 C39 C38 H38 120.000 3.000
RO0 C39 C38 C35 120.000 3.000
RO0 H38 C38 C35 120.000 3.000
RO0 C38 C35 H35 120.000 3.000
RO0 C38 C35 C32 120.000 3.000
RO0 H35 C35 C32 120.000 3.000
RO0 C35 C32 C29 120.000 3.000
RO0 C35 C32 C34 120.000 3.000
RO0 C29 C32 C34 120.000 3.000
RO0 C32 C29 H29 109.470 3.000
RO0 C32 C29 C25 109.470 3.000
RO0 C32 C29 C26 109.470 3.000
RO0 H29 C29 C25 108.340 3.000
RO0 H29 C29 C26 108.340 3.000
RO0 C25 C29 C26 109.470 3.000
RO0 C29 C25 H251 109.470 3.000
RO0 C29 C25 H252 109.470 3.000
RO0 C29 C25 C20 111.000 3.000
RO0 H251 C25 H252 107.900 3.000
RO0 H251 C25 C20 109.470 3.000
RO0 H252 C25 C20 109.470 3.000
RO0 C25 C20 H202 109.470 3.000
RO0 C25 C20 H201 109.470 3.000
RO0 C25 C20 N15 109.470 3.000
RO0 H202 C20 H201 107.900 3.000
RO0 H202 C20 N15 109.470 3.000
RO0 H201 C20 N15 109.470 3.000
RO0 C29 C26 H261 109.470 3.000
RO0 C29 C26 H262 109.470 3.000
RO0 C29 C26 C21 111.000 3.000
RO0 H261 C26 H262 107.900 3.000
RO0 H261 C26 C21 109.470 3.000
RO0 H262 C26 C21 109.470 3.000
RO0 C26 C21 H211 109.470 3.000
RO0 C26 C21 H212 109.470 3.000
RO0 C26 C21 N15 109.470 3.000
RO0 H211 C21 H212 107.900 3.000
RO0 H211 C21 N15 109.470 3.000
RO0 H212 C21 N15 109.470 3.000
RO0 C21 N15 C11 109.470 3.000
RO0 C21 N15 C20 109.470 3.000
RO0 C11 N15 C20 109.470 3.000
RO0 N15 C11 H111 109.470 3.000
RO0 N15 C11 H112 109.470 3.000
RO0 N15 C11 C5 109.500 3.000
RO0 H111 C11 H112 107.900 3.000
RO0 H111 C11 C5 109.470 3.000
RO0 H112 C11 C5 109.470 3.000
RO0 C11 C5 C2 120.000 3.000
RO0 C11 C5 C10 120.000 3.000
RO0 C2 C5 C10 120.000 3.000
RO0 C5 C2 C6 120.000 3.000
RO0 C5 C2 C1 120.000 3.000
RO0 C6 C2 C1 120.000 3.000
RO0 C2 C6 H6 120.000 3.000
RO0 C2 C6 C12 120.000 3.000
RO0 H6 C6 C12 120.000 3.000
RO0 C6 C12 O16 120.000 3.000
RO0 C6 C12 C9 120.000 3.000
RO0 O16 C12 C9 120.000 3.000
RO0 C12 O16 C22 120.000 3.000
RO0 O16 C22 H223 109.470 3.000
RO0 O16 C22 H222 109.470 3.000
RO0 O16 C22 H221 109.470 3.000
RO0 H223 C22 H222 109.470 3.000
RO0 H223 C22 H221 109.470 3.000
RO0 H222 C22 H221 109.470 3.000
RO0 C12 C9 O14 120.000 3.000
RO0 C12 C9 C4 120.000 3.000
RO0 O14 C9 C4 120.000 3.000
RO0 C9 O14 C19 120.000 3.000
RO0 O14 C19 H193 109.470 3.000
RO0 O14 C19 H192 109.470 3.000
RO0 O14 C19 H191 109.470 3.000
RO0 H193 C19 H192 109.470 3.000
RO0 H193 C19 H191 109.470 3.000
RO0 H192 C19 H191 109.470 3.000
RO0 C9 C4 H4 120.000 3.000
RO0 C9 C4 C1 120.000 3.000
RO0 H4 C4 C1 120.000 3.000
RO0 C5 C10 H10 120.000 3.000
RO0 C5 C10 N8 120.000 3.000
RO0 H10 C10 N8 120.000 3.000
RO0 C10 N8 C3 120.000 3.000
RO0 N8 C3 C1 120.000 3.000
RO0 N8 C3 C7 120.000 3.000
RO0 C1 C3 C7 120.000 3.000
RO0 C3 C1 C2 120.000 3.000
RO0 C3 C1 C4 120.000 3.000
RO0 C2 C1 C4 120.000 3.000
RO0 C3 C7 H71 109.470 3.000
RO0 C3 C7 H72 109.470 3.000
RO0 C3 C7 C13 109.470 3.000
RO0 H71 C7 H72 107.900 3.000
RO0 H71 C7 C13 109.470 3.000
RO0 H72 C7 C13 109.470 3.000
RO0 C7 C13 C18 120.000 3.000
RO0 C7 C13 C17 120.000 3.000
RO0 C18 C13 C17 120.000 3.000
RO0 C13 C18 H18 120.000 3.000
RO0 C13 C18 C24 120.000 3.000
RO0 H18 C18 C24 120.000 3.000
RO0 C18 C24 H24 120.000 3.000
RO0 C18 C24 C27 120.000 3.000
RO0 H24 C24 C27 120.000 3.000
RO0 C24 C27 O30 120.000 3.000
RO0 C24 C27 C23 120.000 3.000
RO0 O30 C27 C23 120.000 3.000
RO0 C27 O30 C33 120.000 3.000
RO0 O30 C33 H333 109.470 3.000
RO0 O30 C33 H332 109.470 3.000
RO0 O30 C33 H331 109.470 3.000
RO0 H333 C33 H332 109.470 3.000
RO0 H333 C33 H331 109.470 3.000
RO0 H332 C33 H331 109.470 3.000
RO0 C27 C23 C17 120.000 3.000
RO0 C27 C23 O28 120.000 3.000
RO0 C17 C23 O28 120.000 3.000
RO0 C23 C17 H17 120.000 3.000
RO0 C23 C17 C13 120.000 3.000
RO0 H17 C17 C13 120.000 3.000
RO0 C23 O28 C31 120.000 3.000
RO0 O28 C31 H313 109.470 3.000
RO0 O28 C31 H312 109.470 3.000
RO0 O28 C31 H311 109.470 3.000
RO0 H313 C31 H312 109.470 3.000
RO0 H313 C31 H311 109.470 3.000
RO0 H312 C31 H311 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
RO0 var_1 H403 C40 O37 C34 179.942 20.000 1
RO0 var_2 C40 O37 C34 C36 0.007 20.000 1
RO0 CONST_1 O37 C34 C36 C39 180.000 0.000 0
RO0 CONST_2 C34 C36 C39 C38 0.000 0.000 0
RO0 CONST_3 C36 C39 C38 C35 0.000 0.000 0
RO0 CONST_4 C39 C38 C35 C32 0.000 0.000 0
RO0 CONST_5 C38 C35 C32 C29 180.000 0.000 0
RO0 CONST_6 C35 C32 C34 O37 180.000 0.000 0
RO0 var_3 C35 C32 C29 C26 59.476 20.000 1
RO0 var_4 C32 C29 C25 C20 180.000 20.000 3
RO0 var_5 C29 C25 C20 N15 -60.000 20.000 3
RO0 var_6 C32 C29 C26 C21 180.000 20.000 3
RO0 var_7 C29 C26 C21 N15 60.000 20.000 3
RO0 var_8 C26 C21 N15 C11 180.000 20.000 1
RO0 var_9 C21 N15 C20 C25 60.000 20.000 1
RO0 var_10 C21 N15 C11 C5 -81.343 20.000 1
RO0 var_11 N15 C11 C5 C10 104.573 20.000 2
RO0 CONST_7 C11 C5 C2 C6 0.000 0.000 0
RO0 CONST_8 C5 C2 C6 C12 180.000 0.000 0
RO0 CONST_9 C2 C6 C12 C9 0.000 0.000 0
RO0 var_12 C6 C12 O16 C22 0.029 20.000 1
RO0 var_13 C12 O16 C22 H221 60.018 20.000 1
RO0 CONST_10 C6 C12 C9 C4 0.000 0.000 0
RO0 var_14 C12 C9 O14 C19 179.991 20.000 1
RO0 var_15 C9 O14 C19 H191 59.943 20.000 1
RO0 CONST_11 C12 C9 C4 C1 0.000 0.000 0
RO0 CONST_12 C11 C5 C10 N8 180.000 0.000 0
RO0 CONST_13 C5 C10 N8 C3 0.000 0.000 0
RO0 CONST_14 C10 N8 C3 C7 180.000 0.000 0
RO0 CONST_15 N8 C3 C1 C2 0.000 0.000 0
RO0 CONST_16 C3 C1 C2 C5 0.000 0.000 0
RO0 CONST_17 C3 C1 C4 C9 180.000 0.000 0
RO0 var_16 N8 C3 C7 C13 90.013 20.000 2
RO0 var_17 C3 C7 C13 C18 89.978 20.000 2
RO0 CONST_18 C7 C13 C17 C23 180.000 0.000 0
RO0 CONST_19 C7 C13 C18 C24 180.000 0.000 0
RO0 CONST_20 C13 C18 C24 C27 0.000 0.000 0
RO0 CONST_21 C18 C24 C27 C23 0.000 0.000 0
RO0 var_18 C24 C27 O30 C33 0.004 20.000 1
RO0 var_19 C27 O30 C33 H331 -60.055 20.000 1
RO0 CONST_22 C24 C27 C23 O28 180.000 0.000 0
RO0 CONST_23 C27 C23 C17 C13 0.000 0.000 0
RO0 var_20 C27 C23 O28 C31 179.476 20.000 1
RO0 var_21 C23 O28 C31 H311 -59.969 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
RO0 chir_01 N15 C11 C20 C21 negativ
RO0 chir_02 C29 C25 C26 C32 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
RO0 plan-1 C1 0.020
RO0 plan-1 C2 0.020
RO0 plan-1 C3 0.020
RO0 plan-1 C4 0.020
RO0 plan-1 C6 0.020
RO0 plan-1 C9 0.020
RO0 plan-1 C12 0.020
RO0 plan-1 C5 0.020
RO0 plan-1 C7 0.020
RO0 plan-1 N8 0.020
RO0 plan-1 C10 0.020
RO0 plan-1 H4 0.020
RO0 plan-1 C11 0.020
RO0 plan-1 H6 0.020
RO0 plan-1 O14 0.020
RO0 plan-1 H10 0.020
RO0 plan-1 O16 0.020
RO0 plan-2 C13 0.020
RO0 plan-2 C7 0.020
RO0 plan-2 C17 0.020
RO0 plan-2 C18 0.020
RO0 plan-2 C23 0.020
RO0 plan-2 C24 0.020
RO0 plan-2 C27 0.020
RO0 plan-2 H17 0.020
RO0 plan-2 H18 0.020
RO0 plan-2 O28 0.020
RO0 plan-2 H24 0.020
RO0 plan-2 O30 0.020
RO0 plan-3 C32 0.020
RO0 plan-3 C29 0.020
RO0 plan-3 C34 0.020
RO0 plan-3 C35 0.020
RO0 plan-3 C36 0.020
RO0 plan-3 C38 0.020
RO0 plan-3 C39 0.020
RO0 plan-3 O37 0.020
RO0 plan-3 H35 0.020
RO0 plan-3 H36 0.020
RO0 plan-3 H38 0.020
RO0 plan-3 H39 0.020
# ------------------------------------------------------
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