YXX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAL | CAH | doub | 0.00Å | 1.42Å | Aromatic |
| CAL | CBA | sing | 0.00Å | 1.46Å | Aromatic |
| CAH | CAF | sing | 0.00Å | 1.36Å | Aromatic |
| CAF | CAJ | doub | 0.00Å | 1.46Å | Aromatic |
| CAJ | NAU | sing | 0.00Å | 1.37Å | Aromatic |
| NAU | CBA | doub | 0.00Å | 1.31Å | Aromatic |
| CBA | NBF | sing | 0.00Å | 1.46Å | |
| NBF | CBB | sing | 0.00Å | 1.43Å | |
| NBF | CAR | sing | 0.00Å | 1.46Å | |
| CBB | CAM | doub | 0.00Å | 1.41Å | Aromatic |
| CBB | NAV | sing | 0.00Å | 1.37Å | Aromatic |
| CAM | CAI | sing | 0.00Å | 1.44Å | Aromatic |
| CAI | CAG | doub | 0.00Å | 1.42Å | Aromatic |
| CAG | CAK | sing | 0.00Å | 1.41Å | Aromatic |
| CAK | NAV | doub | 0.00Å | 1.38Å | Aromatic |
| NAV | RU | sing | 0.00Å | 2.28Å | |
| CAR | CAP | sing | 0.00Å | 1.55Å | |
| CAP | CAN | sing | 0.00Å | 1.51Å | |
| CAN | CAO | sing | 0.00Å | 1.54Å | |
| CAO | CAQ | sing | 0.00Å | 1.50Å | |
| CAQ | NBE | sing | 0.00Å | 1.47Å | |
| NBE | CAZ | sing | 0.00Å | 1.45Å | |
| NBE | CAY | sing | 0.00Å | 1.45Å | |
| CAZ | OAD | doub | 0.00Å | 1.20Å | |
| CAZ | CBD | sing | 0.00Å | 1.51Å | |
| CAY | OAC | doub | 0.00Å | 1.21Å | |
| CAY | CAT | sing | 0.00Å | 1.51Å | |
| CAT | CBD | sing | 0.00Å | 1.51Å | |
| RU | CL | sing | 0.00Å | 2.35Å | |
| CAL | H1 | sing | 0.00Å | 1.08Å | |
| CAH | H2 | sing | 0.00Å | 1.08Å | |
| CAF | H3 | sing | 0.00Å | 1.08Å | |
| CAJ | H4 | sing | 0.00Å | 1.08Å | |
| CAM | H5 | sing | 0.00Å | 1.08Å | |
| CAI | H6 | sing | 0.00Å | 1.08Å | |
| CAG | H7 | sing | 0.00Å | 1.08Å | |
| CAK | H8 | sing | 0.00Å | 1.08Å | |
| CAR | H9 | sing | 0.00Å | 1.10Å | |
| CAR | H10 | sing | 0.00Å | 1.10Å | |
| CAP | H11 | sing | 0.00Å | 1.10Å | |
| CAP | H12 | sing | 0.00Å | 1.10Å | |
| CAN | H13 | sing | 0.00Å | 1.10Å | |
| CAN | H14 | sing | 0.00Å | 1.10Å | |
| CAO | H15 | sing | 0.00Å | 1.10Å | |
| CAQ | H16 | sing | 0.00Å | 1.10Å | |
| CAT | H17 | sing | 0.00Å | 1.10Å | |
| CAT | H18 | sing | 0.00Å | 1.10Å | |
| CBD | H19 | sing | 0.00Å | 1.10Å | |
| CBD | H20 | sing | 0.00Å | 1.10Å | |
| NAU | RU | sing | 0.00Å | 2.50Å | |
| CAO | H21 | sing | 0.00Å | 1.10Å | |
| CAQ | H22 | sing | 0.00Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAH | CAL | CBA | 119.9° | 90.0° |
| CAL | CAH | CAF | 118.1° | 90.0° |
| CAH | CAL | H1 | 120.0° | 90.0° |
| CAL | CAH | H2 | 121.0° | 90.0° |
| CAL | CBA | NAU | 119.9° | 90.0° |
| CAL | CBA | NBF | 120.3° | 90.0° |
| CBA | CAL | H1 | 120.1° | 90.0° |
| CAH | CAF | CAJ | 120.4° | 90.0° |
| CAF | CAH | H2 | 121.0° | 90.0° |
| CAH | CAF | H3 | 119.8° | 90.0° |
| CAF | CAJ | NAU | 119.6° | 90.0° |
| CAJ | CAF | H3 | 119.8° | 90.0° |
| CAF | CAJ | H4 | 120.2° | 90.0° |
| CAJ | NAU | CBA | 122.1° | 90.0° |
| NAU | CAJ | H4 | 120.2° | 90.0° |
| CAJ | NAU | RU | 118.2° | 90.0° |
| NAU | CBA | NBF | 119.8° | 90.0° |
| CBA | NAU | RU | 119.7° | 90.0° |
| CBA | NBF | CBB | 117.7° | 90.0° |
| CBA | NBF | CAR | 117.7° | 90.0° |
| CBB | NBF | CAR | 119.4° | 90.0° |
| NBF | CBB | CAM | 120.4° | 90.0° |
| NBF | CBB | NAV | 120.4° | 90.0° |
| NBF | CAR | CAP | 119.3° | 90.0° |
| NBF | CAR | H9 | 107.0° | 90.0° |
| NBF | CAR | H10 | 106.9° | 90.0° |
| CAM | CBB | NAV | 119.2° | 90.0° |
| CBB | CAM | CAI | 118.8° | 90.0° |
| CBB | CAM | H5 | 120.6° | 90.0° |
| CBB | NAV | CAK | 123.0° | 90.0° |
| CBB | NAV | RU | 122.5° | 90.0° |
| CAM | CAI | CAG | 120.5° | 90.0° |
| CAI | CAM | H5 | 120.6° | 90.0° |
| CAM | CAI | H6 | 119.8° | 90.0° |
| CAI | CAG | CAK | 118.0° | 90.0° |
| CAG | CAI | H6 | 119.8° | 90.0° |
| CAI | CAG | H7 | 121.0° | 90.0° |
| CAG | CAK | NAV | 120.6° | 90.0° |
| CAK | CAG | H7 | 121.0° | 90.0° |
| CAG | CAK | H8 | 119.7° | 90.0° |
| CAK | NAV | RU | 114.5° | 90.0° |
| NAV | CAK | H8 | 119.7° | 90.0° |
| NAV | RU | CL | 110.5° | 90.0° |
| NAV | RU | NAU | 78.7° | 90.0° |
| CAR | CAP | CAN | 119.5° | 90.0° |
| CAP | CAR | H9 | 107.0° | 90.0° |
| CAP | CAR | H10 | 107.0° | 90.0° |
| CAR | CAP | H11 | 106.9° | 90.0° |
| CAR | CAP | H12 | 106.9° | 90.0° |
| CAP | CAN | CAO | 120.0° | 90.0° |
| CAN | CAP | H11 | 106.9° | 90.0° |
| CAN | CAP | H12 | 106.9° | 90.0° |
| CAP | CAN | H13 | 106.8° | 90.0° |
| CAP | CAN | H14 | 106.8° | 90.0° |
| CAN | CAO | CAQ | 117.1° | 90.0° |
| CAO | CAN | H13 | 106.8° | 90.0° |
| CAO | CAN | H14 | 106.8° | 90.0° |
| CAN | CAO | H15 | 107.5° | 90.0° |
| CAN | CAO | H21 | 107.5° | 90.0° |
| CAO | CAQ | NBE | 122.1° | 90.0° |
| CAQ | CAO | H15 | 107.5° | 90.0° |
| CAO | CAQ | H16 | 106.3° | 90.0° |
| CAQ | CAO | H21 | 107.5° | 90.0° |
| CAO | CAQ | H22 | 106.2° | 90.0° |
| CAQ | NBE | CAZ | 129.2° | 90.0° |
| CAQ | NBE | CAY | 131.6° | 90.0° |
| NBE | CAQ | H16 | 106.2° | 90.0° |
| NBE | CAQ | H22 | 106.2° | 90.0° |
| CAZ | NBE | CAY | 96.0° | 90.0° |
| NBE | CAZ | OAD | 118.6° | 90.0° |
| NBE | CAZ | CBD | 120.0° | 90.0° |
| NBE | CAY | OAC | 120.6° | 90.0° |
| NBE | CAY | CAT | 118.1° | 90.0° |
| OAD | CAZ | CBD | 121.4° | 90.0° |
| CAZ | CBD | CAT | 100.6° | 90.0° |
| CAZ | CBD | H19 | 111.6° | 90.0° |
| CAZ | CBD | H20 | 111.7° | 90.0° |
| OAC | CAY | CAT | 121.3° | 90.0° |
| CAY | CAT | CBD | 103.9° | 90.0° |
| CAY | CAT | H17 | 110.8° | 90.0° |
| CAY | CAT | H18 | 110.9° | 90.0° |
| CBD | CAT | H17 | 110.9° | 90.0° |
| CBD | CAT | H18 | 110.8° | 90.0° |
| CAT | CBD | H19 | 111.7° | 90.0° |
| CAT | CBD | H20 | 111.6° | 90.0° |
| CL | RU | NAU | 136.7° | 90.0° |
| H9 | CAR | H10 | 109.5° | 90.0° |
| H11 | CAP | H12 | 109.5° | 90.0° |
| H13 | CAN | H14 | 109.5° | 90.0° |
| H15 | CAO | H21 | 109.5° | 90.0° |
| H16 | CAQ | H22 | 109.4° | 90.0° |
| H17 | CAT | H18 | 109.5° | 90.0° |
| H19 | CBD | H20 | 109.4° | 90.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAH | CAL | CBA | H1 | 180.0° | 90.0° |
| CAL | CAH | CAF | H2 | 180.0° | 90.0° |
| CAL | CAH | CAF | CAJ | 0.2° | 90.0° |
| CAH | CAL | CBA | NAU | 0.2° | 90.0° |
| CAH | CAL | CBA | NBF | 179.8° | 90.0° |
| CAL | CAH | CAF | H3 | 179.8° | 90.0° |
| CBA | CAL | CAH | CAF | 0.2° | 90.0° |
| CAL | CBA | NAU | CAJ | 0.3° | 90.0° |
| CAL | CBA | NAU | NBF | 179.5° | 90.0° |
| CAL | CBA | NBF | CBB | 120.7° | 90.0° |
| CAL | CBA | NBF | CAR | 84.8° | 90.0° |
| CBA | CAL | CAH | H2 | 179.8° | 90.0° |
| CAL | CBA | NAU | RU | 179.8° | 90.0° |
| CAH | CAF | CAJ | H3 | 180.0° | 90.0° |
| CAH | CAF | CAJ | NAU | 0.2° | 90.0° |
| CAF | CAH | CAL | H1 | 179.8° | 90.0° |
| CAH | CAF | CAJ | H4 | 179.8° | 90.0° |
| CAF | CAJ | NAU | H4 | 180.0° | 90.0° |
| CAF | CAJ | NAU | CBA | 0.2° | 90.0° |
| CAJ | CAF | CAH | H2 | 179.9° | 90.0° |
| CAF | CAJ | NAU | RU | 179.9° | 90.0° |
| CAJ | NAU | CBA | RU | 179.9° | 90.0° |
| CAJ | NAU | CBA | NBF | 179.8° | 90.0° |
| CAJ | NAU | RU | NAV | 144.1° | 90.0° |
| CAJ | NAU | RU | CL | 107.9° | 90.0° |
| NAU | CAJ | CAF | H3 | 179.8° | 90.0° |
| NAU | CBA | NBF | CBB | 59.8° | 90.0° |
| NAU | CBA | NBF | CAR | 94.8° | 90.0° |
| CBA | NAU | RU | NAV | 35.8° | 90.0° |
| CBA | NAU | RU | CL | 72.2° | 90.0° |
| NAU | CBA | CAL | H1 | 179.8° | 90.0° |
| CBA | NAU | CAJ | H4 | 179.8° | 90.0° |
| CBA | NBF | CBB | CAR | 154.1° | 90.0° |
| CBA | NBF | CBB | CAM | 117.8° | 90.0° |
| CBA | NBF | CBB | NAV | 61.7° | 90.0° |
| CBA | NBF | CAR | CAP | 146.4° | 90.0° |
| NBF | CBA | CAL | H1 | 0.2° | 90.0° |
| CBA | NBF | CAR | H9 | 92.2° | 90.0° |
| CBA | NBF | CAR | H10 | 25.0° | 90.0° |
| NBF | CBA | NAU | RU | 0.3° | 90.0° |
| NBF | CBB | CAM | NAV | 179.5° | 90.0° |
| NBF | CBB | CAM | CAI | 180.0° | 90.0° |
| NBF | CBB | NAV | CAK | 180.0° | 90.0° |
| NBF | CBB | NAV | RU | 0.2° | 90.0° |
| CBB | NBF | CAR | CAP | 59.5° | 90.0° |
| NBF | CBB | CAM | H5 | 0.0° | 90.0° |
| CBB | NBF | CAR | H9 | 61.9° | 90.0° |
| CBB | NBF | CAR | H10 | 179.1° | 90.0° |
| CAR | NBF | CBB | CAM | 88.1° | 90.0° |
| CAR | NBF | CBB | NAV | 92.4° | 90.0° |
| NBF | CAR | CAP | H9 | 121.4° | 90.0° |
| NBF | CAR | CAP | H10 | 121.4° | 90.0° |
| NBF | CAR | CAP | CAN | 99.6° | 90.0° |
| NBF | CAR | H9 | H10 | 115.5° | 90.0° |
| NBF | CAR | CAP | H11 | 21.8° | 90.0° |
| NBF | CAR | CAP | H12 | 139.0° | 90.0° |
| CBB | CAM | CAI | H5 | 180.0° | 90.0° |
| CBB | CAM | CAI | CAG | 0.3° | 90.0° |
| CAM | CBB | NAV | CAK | 0.4° | 90.0° |
| CAM | CBB | NAV | RU | 179.7° | 90.0° |
| CBB | CAM | CAI | H6 | 179.7° | 90.0° |
| NAV | CBB | CAM | CAI | 0.5° | 90.0° |
| CBB | NAV | CAK | CAG | 0.1° | 90.0° |
| CBB | NAV | CAK | RU | 179.9° | 90.0° |
| CBB | NAV | RU | CL | 100.4° | 90.0° |
| NAV | CBB | CAM | H5 | 179.5° | 90.0° |
| CBB | NAV | CAK | H8 | 179.9° | 90.0° |
| CBB | NAV | RU | NAU | 35.5° | 90.0° |
| CAM | CAI | CAG | H6 | 180.0° | 90.0° |
| CAM | CAI | CAG | CAK | 0.1° | 90.0° |
| CAM | CAI | CAG | H7 | 180.0° | 90.0° |
| CAI | CAG | CAK | H7 | 180.0° | 90.0° |
| CAI | CAG | CAK | NAV | 0.2° | 90.0° |
| CAG | CAI | CAM | H5 | 179.7° | 90.0° |
| CAI | CAG | CAK | H8 | 179.8° | 90.0° |
| CAG | CAK | NAV | H8 | 180.0° | 90.0° |
| CAG | CAK | NAV | RU | 180.0° | 90.0° |
| CAK | CAG | CAI | H6 | 179.9° | 90.0° |
| CAK | NAV | RU | CL | 79.5° | 90.0° |
| NAV | CAK | CAG | H7 | 179.9° | 90.0° |
| CAK | NAV | RU | NAU | 144.6° | 90.0° |
| NAV | RU | CL | NAU | 95.3° | 90.0° |
| RU | NAV | CAK | H8 | 0.0° | 90.0° |
| CAR | CAP | CAN | H11 | 121.4° | 90.0° |
| CAR | CAP | CAN | H12 | 121.4° | 90.0° |
| CAR | CAP | CAN | CAO | 73.0° | 90.0° |
| CAP | CAR | H9 | H10 | 115.6° | 90.0° |
| CAR | CAP | H11 | H12 | 115.4° | 90.0° |
| CAR | CAP | CAN | H13 | 48.5° | 90.0° |
| CAR | CAP | CAN | H14 | 165.5° | 90.0° |
| CAP | CAN | CAO | H13 | 121.5° | 90.0° |
| CAP | CAN | CAO | H14 | 121.5° | 90.0° |
| CAP | CAN | CAO | CAQ | 126.6° | 90.0° |
| CAN | CAP | CAR | H9 | 139.0° | 90.0° |
| CAN | CAP | CAR | H10 | 21.7° | 90.0° |
| CAN | CAP | H11 | H12 | 115.5° | 90.0° |
| CAP | CAN | H13 | H14 | 115.2° | 90.0° |
| CAP | CAN | CAO | H15 | 5.5° | 90.0° |
| CAP | CAN | CAO | H21 | 112.3° | 90.0° |
| CAN | CAO | CAQ | H15 | 121.1° | 90.0° |
| CAN | CAO | CAQ | H21 | 121.1° | 90.0° |
| CAN | CAO | CAQ | NBE | 176.4° | 90.0° |
| CAO | CAN | CAP | H11 | 165.6° | 90.0° |
| CAO | CAN | CAP | H12 | 48.4° | 90.0° |
| CAO | CAN | H13 | H14 | 115.2° | 90.0° |
| CAN | CAO | H15 | H21 | 116.5° | 90.0° |
| CAN | CAO | CAQ | H16 | 54.6° | 90.0° |
| CAN | CAO | CAQ | H22 | 61.9° | 90.0° |
| CAO | CAQ | NBE | H16 | 121.8° | 90.0° |
| CAO | CAQ | NBE | H22 | 121.8° | 90.0° |
| CAO | CAQ | NBE | CAZ | 109.4° | 90.0° |
| CAO | CAQ | NBE | CAY | 45.0° | 90.0° |
| CAQ | CAO | CAN | H13 | 111.9° | 90.0° |
| CAQ | CAO | CAN | H14 | 5.1° | 90.0° |
| CAQ | CAO | H15 | H21 | 116.5° | 90.0° |
| CAO | CAQ | H16 | H22 | 114.3° | 90.0° |
| CAQ | NBE | CAZ | CAY | 161.1° | 90.0° |
| CAQ | NBE | CAZ | OAD | 7.3° | 90.0° |
| CAQ | NBE | CAZ | CBD | 173.5° | 90.0° |
| CAQ | NBE | CAY | OAC | 12.7° | 90.0° |
| CAQ | NBE | CAY | CAT | 167.8° | 90.0° |
| NBE | CAQ | CAO | H15 | 62.5° | 90.0° |
| NBE | CAQ | H16 | H22 | 114.3° | 90.0° |
| NBE | CAQ | CAO | H21 | 55.3° | 90.0° |
| NBE | CAZ | OAD | CBD | 179.2° | 90.0° |
| CAZ | NBE | CAY | OAC | 173.1° | 90.0° |
| CAZ | NBE | CAY | CAT | 7.5° | 90.0° |
| NBE | CAZ | CBD | CAT | 12.6° | 90.0° |
| CAZ | NBE | CAQ | H16 | 128.8° | 90.0° |
| NBE | CAZ | CBD | H19 | 106.0° | 90.0° |
| NBE | CAZ | CBD | H20 | 131.2° | 90.0° |
| CAZ | NBE | CAQ | H22 | 12.3° | 90.0° |
| CAY | NBE | CAZ | OAD | 168.4° | 90.0° |
| CAY | NBE | CAZ | CBD | 12.4° | 90.0° |
| NBE | CAY | OAC | CAT | 179.4° | 90.0° |
| NBE | CAY | CAT | CBD | 0.9° | 90.0° |
| CAY | NBE | CAQ | H16 | 76.7° | 90.0° |
| NBE | CAY | CAT | H17 | 120.0° | 90.0° |
| NBE | CAY | CAT | H18 | 118.2° | 90.0° |
| CAY | NBE | CAQ | H22 | 166.8° | 90.0° |
| OAD | CAZ | CBD | CAT | 168.2° | 90.0° |
| OAD | CAZ | CBD | H19 | 73.2° | 90.0° |
| OAD | CAZ | CBD | H20 | 49.7° | 90.0° |
| CAZ | CBD | CAT | CAY | 6.0° | 90.0° |
| CAZ | CBD | CAT | H19 | 118.6° | 90.0° |
| CAZ | CBD | CAT | H20 | 118.6° | 90.0° |
| CAZ | CBD | CAT | H17 | 113.1° | 90.0° |
| CAZ | CBD | CAT | H18 | 125.1° | 90.0° |
| CAZ | CBD | H19 | H20 | 124.1° | 90.0° |
| OAC | CAY | CAT | CBD | 179.7° | 90.0° |
| OAC | CAY | CAT | H17 | 60.6° | 90.0° |
| OAC | CAY | CAT | H18 | 61.2° | 90.0° |
| CAY | CAT | CBD | H17 | 119.1° | 90.0° |
| CAY | CAT | CBD | H18 | 119.1° | 90.0° |
| CAY | CAT | H17 | H18 | 122.6° | 90.0° |
| CAY | CAT | CBD | H19 | 112.6° | 90.0° |
| CAY | CAT | CBD | H20 | 124.6° | 90.0° |
| CBD | CAT | H17 | H18 | 122.6° | 90.0° |
| CAT | CBD | H19 | H20 | 124.1° | 90.0° |
| H1 | CAL | CAH | H2 | 0.2° | 90.0° |
| H2 | CAH | CAF | H3 | 0.1° | 90.0° |
| H3 | CAF | CAJ | H4 | 0.2° | 90.0° |
| H4 | CAJ | NAU | RU | 0.1° | 90.0° |
| H5 | CAM | CAI | H6 | 0.3° | 90.0° |
| H6 | CAI | CAG | H7 | 0.1° | 90.0° |
| H7 | CAG | CAK | H8 | 0.1° | 90.0° |
| H9 | CAR | CAP | H11 | 99.6° | 90.0° |
| H9 | CAR | CAP | H12 | 17.6° | 90.0° |
| H10 | CAR | CAP | H11 | 143.2° | 90.0° |
| H10 | CAR | CAP | H12 | 99.7° | 90.0° |
| H11 | CAP | CAN | H13 | 72.9° | 90.0° |
| H11 | CAP | CAN | H14 | 44.1° | 90.0° |
| H12 | CAP | CAN | H13 | 169.9° | 90.0° |
| H12 | CAP | CAN | H14 | 73.1° | 90.0° |
| H13 | CAN | CAO | H15 | 127.0° | 90.0° |
| H13 | CAN | CAO | H21 | 9.1° | 90.0° |
| H14 | CAN | CAO | H15 | 116.0° | 90.0° |
| H14 | CAN | CAO | H21 | 126.2° | 90.0° |
| H15 | CAO | CAQ | H16 | 175.7° | 90.0° |
| H15 | CAO | CAQ | H22 | 59.2° | 90.0° |
| H16 | CAQ | CAO | H21 | 66.5° | 90.0° |
| H17 | CAT | CBD | H19 | 128.3° | 90.0° |
| H17 | CAT | CBD | H20 | 5.4° | 90.0° |
| H18 | CAT | CBD | H19 | 6.5° | 90.0° |
| H18 | CAT | CBD | H20 | 116.3° | 90.0° |
| H21 | CAO | CAQ | H22 | 177.1° | 90.0° |
