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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
CP3 CP3 'COPROPORPHYRIN III ' non-polymer 88 48 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CP3
#
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
CP3 O23 O OC -0.500 0.000 0.000 0.000
CP3 C33 C C 0.000 -1.102 0.589 -0.059
CP3 O13 O OC -0.500 -1.142 1.838 -0.104
CP3 C32 C CH2 0.000 -2.382 -0.206 -0.073
CP3 H321 H H 0.000 -2.449 -0.804 0.839
CP3 H322 H H 0.000 -2.389 -0.868 -0.942
CP3 C31 C CH2 0.000 -3.576 0.749 -0.148
CP3 H311 H H 0.000 -3.507 1.347 -1.059
CP3 H312 H H 0.000 -3.567 1.410 0.721
CP3 C3 C CR5 0.000 -4.855 -0.048 -0.163
CP3 C2 C CR5 0.000 -5.602 -0.447 0.963
CP3 C2A C CH3 0.000 -5.267 -0.159 2.403
CP3 H2A3 H H 0.000 -4.742 0.759 2.467
CP3 H2A2 H H 0.000 -6.160 -0.095 2.967
CP3 H2A1 H H 0.000 -4.662 -0.939 2.788
CP3 C1 C CR5 0.000 -6.669 -1.137 0.514
CP3 C20 C CH2 0.000 -7.738 -1.764 1.373
CP3 H202 H H 0.000 -7.450 -1.689 2.424
CP3 H201 H H 0.000 -7.849 -2.817 1.102
CP3 C19 C CR5 0.000 -9.044 -1.047 1.156
CP3 C4 C CR5 0.000 -5.497 -0.508 -1.258
CP3 N21 N NR15 0.000 -6.613 -1.172 -0.847
CP3 HN1 H H 0.000 -7.308 -1.630 -1.470
CP3 C5 C CH2 0.000 -5.041 -0.315 -2.679
CP3 H51 H H 0.000 -4.540 -1.222 -3.023
CP3 H52 H H 0.000 -4.342 0.523 -2.722
CP3 C9 C CR5 0.000 -6.226 -0.028 -3.563
CP3 N22 N NR15 0.000 -7.118 0.990 -3.413
CP3 HN2 H H 0.000 -7.111 1.692 -2.645
CP3 C8 C CR5 0.000 -6.579 -0.738 -4.655
CP3 C41 C CH2 0.000 -5.879 -1.963 -5.187
CP3 H411 H H 0.000 -4.816 -1.910 -4.942
CP3 H412 H H 0.000 -6.000 -2.009 -6.271
CP3 C42 C CH2 0.000 -6.490 -3.214 -4.550
CP3 H421 H H 0.000 -7.552 -3.265 -4.795
CP3 H422 H H 0.000 -6.369 -3.166 -3.466
CP3 C43 C C 0.000 -5.790 -4.439 -5.081
CP3 O18 O OC -0.500 -4.865 -4.319 -5.915
CP3 O28 O OC -0.500 -6.136 -5.575 -4.689
CP3 C7 C CR5 0.000 -7.720 -0.123 -5.208
CP3 C7A C CH3 0.000 -8.466 -0.570 -6.438
CP3 H7A3 H H 0.000 -8.902 0.270 -6.912
CP3 H7A2 H H 0.000 -7.795 -1.043 -7.106
CP3 H7A1 H H 0.000 -9.227 -1.253 -6.161
CP3 C6 C CR5 0.000 -8.021 0.940 -4.434
CP3 C10 C CH2 0.000 -9.155 1.900 -4.663
CP3 H101 H H 0.000 -9.631 1.672 -5.620
CP3 H102 H H 0.000 -8.763 2.919 -4.687
CP3 C11 C CR5 0.000 -10.168 1.775 -3.554
CP3 N23 N NR15 0.000 -10.383 0.673 -2.782
CP3 HN3 H H 0.000 -9.871 -0.229 -2.857
CP3 C12 C CR5 0.000 -11.023 2.741 -3.157
CP3 C81 C CH3 0.000 -11.133 4.128 -3.737
CP3 H813 H H 0.000 -11.453 4.801 -2.984
CP3 H812 H H 0.000 -10.188 4.433 -4.105
CP3 H811 H H 0.000 -11.836 4.124 -4.529
CP3 C13 C CR5 0.000 -11.788 2.218 -2.097
CP3 C51 C CH2 0.000 -12.867 2.941 -1.334
CP3 H511 H H 0.000 -12.632 4.007 -1.295
CP3 H512 H H 0.000 -12.921 2.545 -0.318
CP3 C52 C CH2 0.000 -14.212 2.739 -2.034
CP3 H521 H H 0.000 -14.438 1.672 -2.086
CP3 H522 H H 0.000 -14.159 3.148 -3.046
CP3 C53 C C 0.000 -15.294 3.446 -1.260
CP3 O1M O OC -0.500 -15.007 4.073 -0.216
CP3 O2M O OC -0.500 -16.478 3.409 -1.661
CP3 C14 C CR5 0.000 -11.381 0.950 -1.894
CP3 C15 C CH2 0.000 -11.933 0.005 -0.857
CP3 H151 H H 0.000 -12.229 -0.930 -1.338
CP3 H152 H H 0.000 -12.805 0.459 -0.380
CP3 C16 C CR5 0.000 -10.878 -0.273 0.181
CP3 N24 N NR15 0.000 -9.754 -1.022 -0.007
CP3 HN4 H H 0.000 -9.484 -1.496 -0.893
CP3 C17 C CR5 0.000 -10.880 0.171 1.454
CP3 C86 C CH3 0.000 -11.935 1.036 2.095
CP3 H863 H H 0.000 -11.509 1.570 2.905
CP3 H862 H H 0.000 -12.313 1.720 1.381
CP3 H861 H H 0.000 -12.723 0.425 2.451
CP3 C18 C CR5 0.000 -9.714 -0.321 2.074
CP3 C61 C CH2 0.000 -9.293 -0.080 3.501
CP3 H611 H H 0.000 -9.667 0.891 3.831
CP3 H612 H H 0.000 -8.203 -0.090 3.566
CP3 C62 C CH2 0.000 -9.869 -1.181 4.395
CP3 H621 H H 0.000 -9.495 -2.152 4.062
CP3 H622 H H 0.000 -10.959 -1.170 4.329
CP3 C63 C C 0.000 -9.448 -0.941 5.821
CP3 O2R O OC -0.500 -9.812 -1.729 6.722
CP3 O1R O OC -0.500 -8.735 0.046 6.106
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
CP3 O23 n/a C33 START
CP3 C33 O23 C32 .
CP3 O13 C33 . .
CP3 C32 C33 C31 .
CP3 H321 C32 . .
CP3 H322 C32 . .
CP3 C31 C32 C3 .
CP3 H311 C31 . .
CP3 H312 C31 . .
CP3 C3 C31 C4 .
CP3 C2 C3 C1 .
CP3 C2A C2 H2A1 .
CP3 H2A3 C2A . .
CP3 H2A2 C2A . .
CP3 H2A1 C2A . .
CP3 C1 C2 C20 .
CP3 C20 C1 C19 .
CP3 H202 C20 . .
CP3 H201 C20 . .
CP3 C19 C20 . .
CP3 C4 C3 C5 .
CP3 N21 C4 HN1 .
CP3 HN1 N21 . .
CP3 C5 C4 C9 .
CP3 H51 C5 . .
CP3 H52 C5 . .
CP3 C9 C5 C8 .
CP3 N22 C9 HN2 .
CP3 HN2 N22 . .
CP3 C8 C9 C7 .
CP3 C41 C8 C42 .
CP3 H411 C41 . .
CP3 H412 C41 . .
CP3 C42 C41 C43 .
CP3 H421 C42 . .
CP3 H422 C42 . .
CP3 C43 C42 O28 .
CP3 O18 C43 . .
CP3 O28 C43 . .
CP3 C7 C8 C6 .
CP3 C7A C7 H7A1 .
CP3 H7A3 C7A . .
CP3 H7A2 C7A . .
CP3 H7A1 C7A . .
CP3 C6 C7 C10 .
CP3 C10 C6 C11 .
CP3 H101 C10 . .
CP3 H102 C10 . .
CP3 C11 C10 C12 .
CP3 N23 C11 HN3 .
CP3 HN3 N23 . .
CP3 C12 C11 C13 .
CP3 C81 C12 H811 .
CP3 H813 C81 . .
CP3 H812 C81 . .
CP3 H811 C81 . .
CP3 C13 C12 C14 .
CP3 C51 C13 C52 .
CP3 H511 C51 . .
CP3 H512 C51 . .
CP3 C52 C51 C53 .
CP3 H521 C52 . .
CP3 H522 C52 . .
CP3 C53 C52 O2M .
CP3 O1M C53 . .
CP3 O2M C53 . .
CP3 C14 C13 C15 .
CP3 C15 C14 C16 .
CP3 H151 C15 . .
CP3 H152 C15 . .
CP3 C16 C15 C17 .
CP3 N24 C16 HN4 .
CP3 HN4 N24 . .
CP3 C17 C16 C18 .
CP3 C86 C17 H861 .
CP3 H863 C86 . .
CP3 H862 C86 . .
CP3 H861 C86 . .
CP3 C18 C17 C61 .
CP3 C61 C18 C62 .
CP3 H611 C61 . .
CP3 H612 C61 . .
CP3 C62 C61 C63 .
CP3 H621 C62 . .
CP3 H622 C62 . .
CP3 C63 C62 O1R .
CP3 O2R C63 . .
CP3 O1R C63 . END
CP3 C18 C19 . ADD
CP3 C19 N24 . ADD
CP3 C1 N21 . ADD
CP3 C14 N23 . ADD
CP3 C6 N22 . 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
CP3 O2R C63 deloc 1.250 0.020
CP3 O1R C63 deloc 1.250 0.020
CP3 C63 C62 single 1.510 0.020
CP3 C62 C61 single 1.524 0.020
CP3 H621 C62 single 1.092 0.020
CP3 H622 C62 single 1.092 0.020
CP3 C61 C18 single 1.510 0.020
CP3 H611 C61 single 1.092 0.020
CP3 H612 C61 single 1.092 0.020
CP3 C18 C19 double 1.490 0.020
CP3 C18 C17 single 1.490 0.020
CP3 C19 N24 single 1.340 0.020
CP3 C19 C20 single 1.510 0.020
CP3 N24 C16 single 1.340 0.020
CP3 HN4 N24 single 1.040 0.020
CP3 C20 C1 single 1.510 0.020
CP3 H201 C20 single 1.092 0.020
CP3 H202 C20 single 1.092 0.020
CP3 C1 N21 single 1.340 0.020
CP3 C1 C2 double 1.490 0.020
CP3 C86 C17 single 1.506 0.020
CP3 C17 C16 double 1.490 0.020
CP3 H861 C86 single 1.059 0.020
CP3 H862 C86 single 1.059 0.020
CP3 H863 C86 single 1.059 0.020
CP3 C16 C15 single 1.510 0.020
CP3 C15 C14 single 1.510 0.020
CP3 H151 C15 single 1.092 0.020
CP3 H152 C15 single 1.092 0.020
CP3 C14 N23 single 1.340 0.020
CP3 C14 C13 double 1.490 0.020
CP3 N23 C11 single 1.340 0.020
CP3 HN3 N23 single 1.040 0.020
CP3 C51 C13 single 1.510 0.020
CP3 C13 C12 single 1.490 0.020
CP3 C52 C51 single 1.524 0.020
CP3 H511 C51 single 1.092 0.020
CP3 H512 C51 single 1.092 0.020
CP3 C53 C52 single 1.510 0.020
CP3 H521 C52 single 1.092 0.020
CP3 H522 C52 single 1.092 0.020
CP3 O2M C53 deloc 1.250 0.020
CP3 O1M C53 deloc 1.250 0.020
CP3 C81 C12 single 1.506 0.020
CP3 C12 C11 double 1.490 0.020
CP3 H811 C81 single 1.059 0.020
CP3 H812 C81 single 1.059 0.020
CP3 H813 C81 single 1.059 0.020
CP3 C11 C10 single 1.510 0.020
CP3 C10 C6 single 1.510 0.020
CP3 H101 C10 single 1.092 0.020
CP3 H102 C10 single 1.092 0.020
CP3 C6 N22 single 1.340 0.020
CP3 C6 C7 double 1.490 0.020
CP3 N22 C9 single 1.340 0.020
CP3 HN2 N22 single 1.040 0.020
CP3 C7A C7 single 1.506 0.020
CP3 C7 C8 single 1.490 0.020
CP3 H7A1 C7A single 1.059 0.020
CP3 H7A2 C7A single 1.059 0.020
CP3 H7A3 C7A single 1.059 0.020
CP3 C41 C8 single 1.510 0.020
CP3 C8 C9 double 1.490 0.020
CP3 C42 C41 single 1.524 0.020
CP3 H411 C41 single 1.092 0.020
CP3 H412 C41 single 1.092 0.020
CP3 C43 C42 single 1.510 0.020
CP3 H421 C42 single 1.092 0.020
CP3 H422 C42 single 1.092 0.020
CP3 O28 C43 deloc 1.250 0.020
CP3 O18 C43 deloc 1.250 0.020
CP3 C9 C5 single 1.510 0.020
CP3 C5 C4 single 1.510 0.020
CP3 H51 C5 single 1.092 0.020
CP3 H52 C5 single 1.092 0.020
CP3 N21 C4 single 1.340 0.020
CP3 C4 C3 double 1.490 0.020
CP3 HN1 N21 single 1.040 0.020
CP3 C2 C3 single 1.490 0.020
CP3 C3 C31 single 1.510 0.020
CP3 C2A C2 single 1.506 0.020
CP3 H2A1 C2A single 1.059 0.020
CP3 H2A2 C2A single 1.059 0.020
CP3 H2A3 C2A single 1.059 0.020
CP3 C31 C32 single 1.524 0.020
CP3 H311 C31 single 1.092 0.020
CP3 H312 C31 single 1.092 0.020
CP3 C32 C33 single 1.510 0.020
CP3 H321 C32 single 1.092 0.020
CP3 H322 C32 single 1.092 0.020
CP3 O13 C33 deloc 1.250 0.020
CP3 C33 O23 deloc 1.250 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
CP3 O23 C33 O13 123.000 3.000
CP3 O23 C33 C32 118.500 3.000
CP3 O13 C33 C32 118.500 3.000
CP3 C33 C32 H321 109.470 3.000
CP3 C33 C32 H322 109.470 3.000
CP3 C33 C32 C31 109.470 3.000
CP3 H321 C32 H322 107.900 3.000
CP3 H321 C32 C31 109.470 3.000
CP3 H322 C32 C31 109.470 3.000
CP3 C32 C31 H311 109.470 3.000
CP3 C32 C31 H312 109.470 3.000
CP3 C32 C31 C3 109.470 3.000
CP3 H311 C31 H312 107.900 3.000
CP3 H311 C31 C3 109.470 3.000
CP3 H312 C31 C3 109.470 3.000
CP3 C31 C3 C2 126.000 3.000
CP3 C31 C3 C4 126.000 3.000
CP3 C2 C3 C4 108.000 3.000
CP3 C3 C2 C2A 126.000 3.000
CP3 C3 C2 C1 108.000 3.000
CP3 C2A C2 C1 126.000 3.000
CP3 C2 C2A H2A3 109.470 3.000
CP3 C2 C2A H2A2 109.470 3.000
CP3 C2 C2A H2A1 109.470 3.000
CP3 H2A3 C2A H2A2 109.470 3.000
CP3 H2A3 C2A H2A1 109.470 3.000
CP3 H2A2 C2A H2A1 109.470 3.000
CP3 C2 C1 C20 126.000 3.000
CP3 C2 C1 N21 108.000 3.000
CP3 C20 C1 N21 126.000 3.000
CP3 C1 C20 H202 109.470 3.000
CP3 C1 C20 H201 109.470 3.000
CP3 C1 C20 C19 109.500 3.000
CP3 H202 C20 H201 107.900 3.000
CP3 H202 C20 C19 109.470 3.000
CP3 H201 C20 C19 109.470 3.000
CP3 C20 C19 C18 126.000 3.000
CP3 C20 C19 N24 126.000 3.000
CP3 C18 C19 N24 108.000 3.000
CP3 C3 C4 N21 108.000 3.000
CP3 C3 C4 C5 126.000 3.000
CP3 N21 C4 C5 126.000 3.000
CP3 C4 N21 HN1 126.000 3.000
CP3 C4 N21 C1 108.000 3.000
CP3 HN1 N21 C1 126.000 3.000
CP3 C4 C5 H51 109.470 3.000
CP3 C4 C5 H52 109.470 3.000
CP3 C4 C5 C9 109.500 3.000
CP3 H51 C5 H52 107.900 3.000
CP3 H51 C5 C9 109.470 3.000
CP3 H52 C5 C9 109.470 3.000
CP3 C5 C9 N22 126.000 3.000
CP3 C5 C9 C8 126.000 3.000
CP3 N22 C9 C8 108.000 3.000
CP3 C9 N22 HN2 126.000 3.000
CP3 C9 N22 C6 108.000 3.000
CP3 HN2 N22 C6 126.000 3.000
CP3 C9 C8 C41 126.000 3.000
CP3 C9 C8 C7 108.000 3.000
CP3 C41 C8 C7 126.000 3.000
CP3 C8 C41 H411 109.470 3.000
CP3 C8 C41 H412 109.470 3.000
CP3 C8 C41 C42 109.470 3.000
CP3 H411 C41 H412 107.900 3.000
CP3 H411 C41 C42 109.470 3.000
CP3 H412 C41 C42 109.470 3.000
CP3 C41 C42 H421 109.470 3.000
CP3 C41 C42 H422 109.470 3.000
CP3 C41 C42 C43 109.470 3.000
CP3 H421 C42 H422 107.900 3.000
CP3 H421 C42 C43 109.470 3.000
CP3 H422 C42 C43 109.470 3.000
CP3 C42 C43 O18 118.500 3.000
CP3 C42 C43 O28 118.500 3.000
CP3 O18 C43 O28 123.000 3.000
CP3 C8 C7 C7A 126.000 3.000
CP3 C8 C7 C6 108.000 3.000
CP3 C7A C7 C6 126.000 3.000
CP3 C7 C7A H7A3 109.470 3.000
CP3 C7 C7A H7A2 109.470 3.000
CP3 C7 C7A H7A1 109.470 3.000
CP3 H7A3 C7A H7A2 109.470 3.000
CP3 H7A3 C7A H7A1 109.470 3.000
CP3 H7A2 C7A H7A1 109.470 3.000
CP3 C7 C6 C10 126.000 3.000
CP3 C7 C6 N22 108.000 3.000
CP3 C10 C6 N22 126.000 3.000
CP3 C6 C10 H101 109.470 3.000
CP3 C6 C10 H102 109.470 3.000
CP3 C6 C10 C11 109.500 3.000
CP3 H101 C10 H102 107.900 3.000
CP3 H101 C10 C11 109.470 3.000
CP3 H102 C10 C11 109.470 3.000
CP3 C10 C11 N23 126.000 3.000
CP3 C10 C11 C12 126.000 3.000
CP3 N23 C11 C12 108.000 3.000
CP3 C11 N23 HN3 126.000 3.000
CP3 C11 N23 C14 108.000 3.000
CP3 HN3 N23 C14 126.000 3.000
CP3 C11 C12 C81 126.000 3.000
CP3 C11 C12 C13 108.000 3.000
CP3 C81 C12 C13 126.000 3.000
CP3 C12 C81 H813 109.470 3.000
CP3 C12 C81 H812 109.470 3.000
CP3 C12 C81 H811 109.470 3.000
CP3 H813 C81 H812 109.470 3.000
CP3 H813 C81 H811 109.470 3.000
CP3 H812 C81 H811 109.470 3.000
CP3 C12 C13 C51 126.000 3.000
CP3 C12 C13 C14 108.000 3.000
CP3 C51 C13 C14 126.000 3.000
CP3 C13 C51 H511 109.470 3.000
CP3 C13 C51 H512 109.470 3.000
CP3 C13 C51 C52 109.470 3.000
CP3 H511 C51 H512 107.900 3.000
CP3 H511 C51 C52 109.470 3.000
CP3 H512 C51 C52 109.470 3.000
CP3 C51 C52 H521 109.470 3.000
CP3 C51 C52 H522 109.470 3.000
CP3 C51 C52 C53 109.470 3.000
CP3 H521 C52 H522 107.900 3.000
CP3 H521 C52 C53 109.470 3.000
CP3 H522 C52 C53 109.470 3.000
CP3 C52 C53 O1M 118.500 3.000
CP3 C52 C53 O2M 118.500 3.000
CP3 O1M C53 O2M 123.000 3.000
CP3 C13 C14 C15 126.000 3.000
CP3 C13 C14 N23 108.000 3.000
CP3 C15 C14 N23 126.000 3.000
CP3 C14 C15 H151 109.470 3.000
CP3 C14 C15 H152 109.470 3.000
CP3 C14 C15 C16 109.500 3.000
CP3 H151 C15 H152 107.900 3.000
CP3 H151 C15 C16 109.470 3.000
CP3 H152 C15 C16 109.470 3.000
CP3 C15 C16 N24 126.000 3.000
CP3 C15 C16 C17 126.000 3.000
CP3 N24 C16 C17 108.000 3.000
CP3 C16 N24 HN4 126.000 3.000
CP3 C16 N24 C19 108.000 3.000
CP3 HN4 N24 C19 126.000 3.000
CP3 C16 C17 C86 126.000 3.000
CP3 C16 C17 C18 108.000 3.000
CP3 C86 C17 C18 126.000 3.000
CP3 C17 C86 H863 109.470 3.000
CP3 C17 C86 H862 109.470 3.000
CP3 C17 C86 H861 109.470 3.000
CP3 H863 C86 H862 109.470 3.000
CP3 H863 C86 H861 109.470 3.000
CP3 H862 C86 H861 109.470 3.000
CP3 C17 C18 C61 126.000 3.000
CP3 C17 C18 C19 108.000 3.000
CP3 C61 C18 C19 126.000 3.000
CP3 C18 C61 H611 109.470 3.000
CP3 C18 C61 H612 109.470 3.000
CP3 C18 C61 C62 109.470 3.000
CP3 H611 C61 H612 107.900 3.000
CP3 H611 C61 C62 109.470 3.000
CP3 H612 C61 C62 109.470 3.000
CP3 C61 C62 H621 109.470 3.000
CP3 C61 C62 H622 109.470 3.000
CP3 C61 C62 C63 109.470 3.000
CP3 H621 C62 H622 107.900 3.000
CP3 H621 C62 C63 109.470 3.000
CP3 H622 C62 C63 109.470 3.000
CP3 C62 C63 O2R 118.500 3.000
CP3 C62 C63 O1R 118.500 3.000
CP3 O2R C63 O1R 123.000 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
CP3 var_1 O23 C33 C32 C31 179.978 20.000 3
CP3 var_2 C33 C32 C31 C3 179.951 20.000 3
CP3 var_3 C32 C31 C3 C4 -90.034 20.000 2
CP3 CONST_1 C31 C3 C2 C1 180.000 0.000 0
CP3 var_4 C3 C2 C2A H2A1 -89.936 20.000 1
CP3 CONST_2 C3 C2 C1 C20 180.000 0.000 0
CP3 CONST_3 C2 C1 N21 C4 0.000 0.000 0
CP3 var_5 C2 C1 C20 C19 112.733 20.000 2
CP3 var_6 C1 C20 C19 C18 -114.738 20.000 2
CP3 CONST_4 C20 C19 N24 C16 180.000 0.000 0
CP3 CONST_5 C31 C3 C4 C5 0.000 0.000 0
CP3 CONST_6 C3 C4 N21 C1 0.000 0.000 0
CP3 var_7 C3 C4 C5 C9 -140.075 20.000 2
CP3 var_8 C4 C5 C9 C8 -123.266 20.000 2
CP3 CONST_7 C5 C9 N22 C6 180.000 0.000 0
CP3 CONST_8 C5 C9 C8 C7 180.000 0.000 0
CP3 var_9 C9 C8 C41 C42 90.052 20.000 2
CP3 var_10 C8 C41 C42 C43 180.000 20.000 3
CP3 var_11 C41 C42 C43 O28 179.989 20.000 3
CP3 CONST_9 C9 C8 C7 C6 0.000 0.000 0
CP3 var_12 C8 C7 C7A H7A1 90.026 20.000 1
CP3 CONST_10 C8 C7 C6 C10 180.000 0.000 0
CP3 CONST_11 C7 C6 N22 C9 0.000 0.000 0
CP3 var_13 C7 C6 C10 C11 113.777 20.000 2
CP3 var_14 C6 C10 C11 C12 154.743 20.000 2
CP3 CONST_12 C10 C11 N23 C14 180.000 0.000 0
CP3 CONST_13 C10 C11 C12 C13 180.000 0.000 0
CP3 var_15 C11 C12 C81 H811 90.023 20.000 1
CP3 CONST_14 C11 C12 C13 C14 0.000 0.000 0
CP3 var_16 C12 C13 C51 C52 88.815 20.000 2
CP3 var_17 C13 C51 C52 C53 179.216 20.000 3
CP3 var_18 C51 C52 C53 O2M -179.997 20.000 3
CP3 CONST_15 C12 C13 C14 C15 180.000 0.000 0
CP3 CONST_16 C13 C14 N23 C11 0.000 0.000 0
CP3 var_19 C13 C14 C15 C16 -112.648 20.000 2
CP3 var_20 C14 C15 C16 C17 108.909 20.000 2
CP3 CONST_17 C15 C16 N24 C19 180.000 0.000 0
CP3 CONST_18 C15 C16 C17 C18 180.000 0.000 0
CP3 var_21 C16 C17 C86 H861 84.752 20.000 1
CP3 CONST_19 C16 C17 C18 C61 180.000 0.000 0
CP3 CONST_20 C17 C18 C19 C20 180.000 0.000 0
CP3 var_22 C17 C18 C61 C62 89.996 20.000 2
CP3 var_23 C18 C61 C62 C63 179.952 20.000 3
CP3 var_24 C61 C62 C63 O1R 0.042 20.000 3
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
CP3 plan-1 C63 0.020
CP3 plan-1 O2R 0.020
CP3 plan-1 O1R 0.020
CP3 plan-1 C62 0.020
CP3 plan-2 C18 0.020
CP3 plan-2 C61 0.020
CP3 plan-2 C19 0.020
CP3 plan-2 C17 0.020
CP3 plan-2 N24 0.020
CP3 plan-2 C16 0.020
CP3 plan-2 C20 0.020
CP3 plan-2 HN4 0.020
CP3 plan-2 C86 0.020
CP3 plan-2 C15 0.020
CP3 plan-3 C1 0.020
CP3 plan-3 C20 0.020
CP3 plan-3 N21 0.020
CP3 plan-3 C2 0.020
CP3 plan-3 C4 0.020
CP3 plan-3 C3 0.020
CP3 plan-3 C5 0.020
CP3 plan-3 HN1 0.020
CP3 plan-3 C31 0.020
CP3 plan-3 C2A 0.020
CP3 plan-4 C14 0.020
CP3 plan-4 C15 0.020
CP3 plan-4 N23 0.020
CP3 plan-4 C13 0.020
CP3 plan-4 C12 0.020
CP3 plan-4 C11 0.020
CP3 plan-4 HN3 0.020
CP3 plan-4 C51 0.020
CP3 plan-4 C81 0.020
CP3 plan-4 C10 0.020
CP3 plan-5 C53 0.020
CP3 plan-5 C52 0.020
CP3 plan-5 O2M 0.020
CP3 plan-5 O1M 0.020
CP3 plan-6 C6 0.020
CP3 plan-6 C10 0.020
CP3 plan-6 N22 0.020
CP3 plan-6 C7 0.020
CP3 plan-6 C8 0.020
CP3 plan-6 C9 0.020
CP3 plan-6 HN2 0.020
CP3 plan-6 C7A 0.020
CP3 plan-6 C41 0.020
CP3 plan-6 C5 0.020
CP3 plan-7 C43 0.020
CP3 plan-7 C42 0.020
CP3 plan-7 O28 0.020
CP3 plan-7 O18 0.020
CP3 plan-8 C33 0.020
CP3 plan-8 C32 0.020
CP3 plan-8 O13 0.020
CP3 plan-8 O23 0.020
# ------------------------------------------------------
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