YXZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAF | CAH | doub | 0.00Å | 1.35Å | Aromatic |
| CAF | CAJ | sing | 0.00Å | 1.46Å | Aromatic |
| CAH | CAL | sing | 0.00Å | 1.42Å | Aromatic |
| CAJ | NAU | doub | 0.00Å | 1.36Å | Aromatic |
| CAL | CBA | doub | 0.00Å | 1.46Å | Aromatic |
| NAU | CBA | sing | 0.00Å | 1.30Å | Aromatic |
| NAU | RU | sing | 0.00Å | 2.31Å | |
| CBA | NBF | sing | 0.00Å | 1.46Å | |
| RU | NAV | sing | 0.00Å | 2.21Å | |
| RU | CL | sing | 0.00Å | 2.34Å | |
| NBF | CBB | sing | 0.00Å | 1.42Å | |
| NBF | CAR | sing | 0.00Å | 1.46Å | |
| CBB | NAV | doub | 0.00Å | 1.37Å | Aromatic |
| CBB | CAM | sing | 0.00Å | 1.41Å | Aromatic |
| NAV | CAK | sing | 0.00Å | 1.37Å | Aromatic |
| CAP | CAR | sing | 0.00Å | 1.55Å | |
| CAP | CAN | sing | 0.00Å | 1.51Å | |
| CAM | CAI | doub | 0.00Å | 1.44Å | Aromatic |
| CAK | CAG | doub | 0.00Å | 1.41Å | Aromatic |
| CAO | CAN | sing | 0.00Å | 1.53Å | |
| CAO | CAQ | sing | 0.00Å | 1.50Å | |
| CAI | CAG | sing | 0.00Å | 1.42Å | Aromatic |
| CAQ | NBE | sing | 0.00Å | 1.47Å | |
| 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 | |
| CAP | H10 | sing | 0.00Å | 1.10Å | |
| CAN | H11 | sing | 0.00Å | 1.10Å | |
| CAN | H12 | sing | 0.00Å | 1.10Å | |
| CAO | H13 | sing | 0.00Å | 1.10Å | |
| CAO | H14 | sing | 0.00Å | 1.10Å | |
| CAQ | H15 | sing | 0.00Å | 1.10Å | |
| CAQ | H16 | sing | 0.00Å | 1.10Å | |
| NBE | H17 | sing | 0.00Å | 1.00Å | |
| NBE | H18 | sing | 0.00Å | 1.00Å | |
| CAR | H20 | sing | 0.00Å | 1.10Å | |
| CAP | H21 | sing | 0.00Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAH | CAF | CAJ | 120.2° | 90.0° |
| CAF | CAH | CAL | 117.9° | 90.0° |
| CAF | CAH | H2 | 121.1° | 90.0° |
| CAH | CAF | H3 | 119.9° | 90.0° |
| CAF | CAJ | NAU | 120.0° | 90.0° |
| CAJ | CAF | H3 | 119.9° | 90.0° |
| CAF | CAJ | H4 | 120.0° | 90.0° |
| CAH | CAL | CBA | 120.2° | 90.0° |
| CAH | CAL | H1 | 119.9° | 90.0° |
| CAL | CAH | H2 | 121.1° | 90.0° |
| CAJ | NAU | CBA | 121.7° | 90.0° |
| CAJ | NAU | RU | 118.6° | 90.0° |
| NAU | CAJ | H4 | 120.0° | 90.0° |
| CAL | CBA | NAU | 119.9° | 90.0° |
| CAL | CBA | NBF | 120.2° | 90.0° |
| CBA | CAL | H1 | 119.9° | 90.0° |
| CBA | NAU | RU | 119.7° | 90.0° |
| NAU | CBA | NBF | 119.9° | 90.0° |
| NAU | RU | NAV | 82.8° | 90.0° |
| NAU | RU | CL | 151.5° | 90.0° |
| CBA | NBF | CBB | 118.1° | 90.0° |
| CBA | NBF | CAR | 120.2° | 90.0° |
| NAV | RU | CL | 95.6° | 90.0° |
| RU | NAV | CBB | 120.4° | 90.0° |
| RU | NAV | CAK | 116.6° | 90.0° |
| CBB | NBF | CAR | 121.0° | 90.0° |
| NBF | CBB | NAV | 119.4° | 90.0° |
| NBF | CBB | CAM | 120.8° | 90.0° |
| NBF | CAR | CAP | 116.3° | 90.0° |
| NBF | CAR | H9 | 107.7° | 90.0° |
| NBF | CAR | H20 | 107.8° | 90.0° |
| NAV | CBB | CAM | 119.8° | 90.0° |
| CBB | NAV | CAK | 123.0° | 90.0° |
| CBB | CAM | CAI | 118.6° | 90.0° |
| CBB | CAM | H5 | 120.7° | 90.0° |
| NAV | CAK | CAG | 120.0° | 90.0° |
| NAV | CAK | H8 | 120.0° | 90.0° |
| CAR | CAP | CAN | 119.6° | 90.0° |
| CAP | CAR | H9 | 107.7° | 90.0° |
| CAR | CAP | H10 | 106.9° | 90.0° |
| CAP | CAR | H20 | 107.7° | 90.0° |
| CAR | CAP | H21 | 106.9° | 90.0° |
| CAP | CAN | CAO | 117.5° | 90.0° |
| CAN | CAP | H10 | 106.9° | 90.0° |
| CAP | CAN | H11 | 107.4° | 90.0° |
| CAP | CAN | H12 | 107.4° | 90.0° |
| CAN | CAP | H21 | 106.9° | 90.0° |
| CAM | CAI | CAG | 120.0° | 90.0° |
| CAI | CAM | H5 | 120.7° | 90.0° |
| CAM | CAI | H6 | 120.0° | 90.0° |
| CAK | CAG | CAI | 118.7° | 90.0° |
| CAK | CAG | H7 | 120.6° | 90.0° |
| CAG | CAK | H8 | 120.0° | 90.0° |
| CAN | CAO | CAQ | 118.4° | 90.0° |
| CAO | CAN | H11 | 107.4° | 90.0° |
| CAO | CAN | H12 | 107.5° | 90.0° |
| CAN | CAO | H13 | 107.2° | 90.0° |
| CAN | CAO | H14 | 107.2° | 90.0° |
| CAO | CAQ | NBE | 119.1° | 90.0° |
| CAQ | CAO | H13 | 107.2° | 90.0° |
| CAQ | CAO | H14 | 107.2° | 90.0° |
| CAO | CAQ | H15 | 107.0° | 90.0° |
| CAO | CAQ | H16 | 107.0° | 90.0° |
| CAG | CAI | H6 | 120.0° | 90.0° |
| CAI | CAG | H7 | 120.7° | 90.0° |
| NBE | CAQ | H15 | 107.0° | 90.0° |
| NBE | CAQ | H16 | 107.0° | 90.0° |
| CAQ | NBE | H17 | 109.5° | 90.0° |
| CAQ | NBE | H18 | 109.5° | 90.0° |
| H9 | CAR | H20 | 109.5° | 90.0° |
| H10 | CAP | H21 | 109.5° | 90.0° |
| H11 | CAN | H12 | 109.5° | 90.0° |
| H13 | CAO | H14 | 109.5° | 90.0° |
| H15 | CAQ | H16 | 109.5° | 90.0° |
| H17 | NBE | H18 | 109.5° | 90.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAH | CAF | CAJ | H3 | 180.0° | 90.0° |
| CAF | CAH | CAL | H2 | 180.0° | 90.0° |
| CAH | CAF | CAJ | NAU | 0.2° | 90.0° |
| CAF | CAH | CAL | CBA | 0.2° | 90.0° |
| CAF | CAH | CAL | H1 | 179.8° | 90.0° |
| CAH | CAF | CAJ | H4 | 179.8° | 90.0° |
| CAJ | CAF | CAH | CAL | 0.0° | 90.0° |
| CAF | CAJ | NAU | H4 | 180.0° | 90.0° |
| CAF | CAJ | NAU | CBA | 0.1° | 90.0° |
| CAF | CAJ | NAU | RU | 179.9° | 90.0° |
| CAJ | CAF | CAH | H2 | 179.9° | 90.0° |
| CAH | CAL | CBA | H1 | 180.0° | 90.0° |
| CAH | CAL | CBA | NAU | 0.3° | 90.0° |
| CAH | CAL | CBA | NBF | 179.9° | 90.0° |
| CAL | CAH | CAF | H3 | 180.0° | 90.0° |
| CAJ | NAU | CBA | CAL | 0.1° | 90.0° |
| CAJ | NAU | CBA | RU | 180.0° | 90.0° |
| CAJ | NAU | CBA | NBF | 179.7° | 90.0° |
| CAJ | NAU | RU | NAV | 143.5° | 90.0° |
| CAJ | NAU | RU | CL | 128.1° | 90.0° |
| NAU | CAJ | CAF | H3 | 179.8° | 90.0° |
| CAL | CBA | NAU | NBF | 179.6° | 90.0° |
| CAL | CBA | NAU | RU | 179.9° | 90.0° |
| CAL | CBA | NBF | CBB | 121.0° | 90.0° |
| CAL | CBA | NBF | CAR | 68.6° | 90.0° |
| CBA | CAL | CAH | H2 | 179.8° | 90.0° |
| CBA | NAU | RU | NAV | 36.5° | 90.0° |
| CBA | NAU | RU | CL | 51.9° | 90.0° |
| NAU | CBA | NBF | CBB | 58.6° | 90.0° |
| NAU | CBA | NBF | CAR | 111.8° | 90.0° |
| NAU | CBA | CAL | H1 | 179.7° | 90.0° |
| CBA | NAU | CAJ | H4 | 179.9° | 90.0° |
| RU | NAU | CBA | NBF | 0.3° | 90.0° |
| NAU | RU | NAV | CL | 151.4° | 90.0° |
| NAU | RU | NAV | CBB | 36.1° | 90.0° |
| NAU | RU | NAV | CAK | 143.8° | 90.0° |
| RU | NAU | CAJ | H4 | 0.1° | 90.0° |
| CBA | NBF | CBB | CAR | 170.4° | 90.0° |
| CBA | NBF | CBB | NAV | 59.1° | 90.0° |
| CBA | NBF | CBB | CAM | 119.9° | 90.0° |
| CBA | NBF | CAR | CAP | 86.6° | 90.0° |
| NBF | CBA | CAL | H1 | 0.1° | 90.0° |
| CBA | NBF | CAR | H9 | 152.4° | 90.0° |
| CBA | NBF | CAR | H20 | 34.3° | 90.0° |
| RU | NAV | CBB | NBF | 0.3° | 90.0° |
| RU | NAV | CBB | CAK | 179.9° | 90.0° |
| RU | NAV | CBB | CAM | 179.2° | 90.0° |
| RU | NAV | CAK | CAG | 179.8° | 90.0° |
| RU | NAV | CAK | H8 | 0.2° | 90.0° |
| CL | RU | NAV | CBB | 115.2° | 90.0° |
| CL | RU | NAV | CAK | 64.8° | 90.0° |
| NBF | CBB | NAV | CAM | 179.0° | 90.0° |
| NBF | CBB | NAV | CAK | 179.7° | 90.0° |
| CBB | NBF | CAR | CAP | 103.2° | 90.0° |
| NBF | CBB | CAM | CAI | 179.8° | 90.0° |
| NBF | CBB | CAM | H5 | 0.2° | 90.0° |
| CBB | NBF | CAR | H9 | 17.8° | 90.0° |
| CBB | NBF | CAR | H20 | 135.9° | 90.0° |
| CAR | NBF | CBB | NAV | 111.3° | 90.0° |
| CAR | NBF | CBB | CAM | 69.7° | 90.0° |
| NBF | CAR | CAP | H9 | 121.0° | 90.0° |
| NBF | CAR | CAP | H20 | 121.0° | 90.0° |
| NBF | CAR | CAP | CAN | 169.1° | 90.0° |
| NBF | CAR | H9 | H20 | 116.9° | 90.0° |
| NBF | CAR | CAP | H10 | 69.4° | 90.0° |
| NBF | CAR | CAP | H21 | 47.7° | 90.0° |
| NAV | CBB | CAM | CAI | 0.9° | 90.0° |
| CBB | NAV | CAK | CAG | 0.1° | 90.0° |
| NAV | CBB | CAM | H5 | 179.1° | 90.0° |
| CBB | NAV | CAK | H8 | 179.9° | 90.0° |
| CAM | CBB | NAV | CAK | 0.7° | 90.0° |
| CBB | CAM | CAI | H5 | 180.0° | 90.0° |
| CBB | CAM | CAI | CAG | 0.5° | 90.0° |
| CBB | CAM | CAI | H6 | 179.5° | 90.0° |
| NAV | CAK | CAG | H8 | 180.0° | 90.0° |
| NAV | CAK | CAG | CAI | 0.2° | 90.0° |
| NAV | CAK | CAG | H7 | 179.8° | 90.0° |
| CAR | CAP | CAN | H10 | 121.4° | 90.0° |
| CAR | CAP | CAN | H21 | 121.4° | 90.0° |
| CAR | CAP | CAN | CAO | 110.5° | 90.0° |
| CAP | CAR | H9 | H20 | 116.9° | 90.0° |
| CAR | CAP | H10 | H21 | 115.4° | 90.0° |
| CAR | CAP | CAN | H11 | 128.4° | 90.0° |
| CAR | CAP | CAN | H12 | 10.7° | 90.0° |
| CAP | CAN | CAO | H11 | 121.2° | 90.0° |
| CAP | CAN | CAO | H12 | 121.2° | 90.0° |
| CAP | CAN | CAO | CAQ | 145.0° | 90.0° |
| CAN | CAP | CAR | H9 | 48.2° | 90.0° |
| CAN | CAP | H10 | H21 | 115.4° | 90.0° |
| CAP | CAN | H11 | H12 | 116.3° | 90.0° |
| CAP | CAN | CAO | H13 | 93.8° | 90.0° |
| CAP | CAN | CAO | H14 | 23.7° | 90.0° |
| CAN | CAP | CAR | H20 | 69.9° | 90.0° |
| CAM | CAI | CAG | CAK | 0.0° | 90.0° |
| CAM | CAI | CAG | H6 | 180.0° | 90.0° |
| CAM | CAI | CAG | H7 | 180.0° | 90.0° |
| CAK | CAG | CAI | H7 | 180.0° | 90.0° |
| CAK | CAG | CAI | H6 | 180.0° | 90.0° |
| CAN | CAO | CAQ | H13 | 121.3° | 90.0° |
| CAN | CAO | CAQ | H14 | 121.3° | 90.0° |
| CAN | CAO | CAQ | NBE | 97.4° | 90.0° |
| CAO | CAN | CAP | H10 | 10.9° | 90.0° |
| CAO | CAN | H11 | H12 | 116.4° | 90.0° |
| CAN | CAO | H13 | H14 | 115.9° | 90.0° |
| CAN | CAO | CAQ | H15 | 141.3° | 90.0° |
| CAN | CAO | CAQ | H16 | 24.0° | 90.0° |
| CAO | CAN | CAP | H21 | 128.1° | 90.0° |
| CAO | CAQ | NBE | H15 | 121.3° | 90.0° |
| CAO | CAQ | NBE | H16 | 121.4° | 90.0° |
| CAQ | CAO | CAN | H11 | 23.8° | 90.0° |
| CAQ | CAO | CAN | H12 | 93.9° | 90.0° |
| CAQ | CAO | H13 | H14 | 116.0° | 90.0° |
| CAO | CAQ | H15 | H16 | 115.6° | 90.0° |
| CAO | CAQ | NBE | H17 | 180.0° | 90.0° |
| CAO | CAQ | NBE | H18 | 60.0° | 90.0° |
| CAG | CAI | CAM | H5 | 179.5° | 90.0° |
| CAI | CAG | CAK | H8 | 179.8° | 90.0° |
| NBE | CAQ | CAO | H13 | 23.9° | 90.0° |
| NBE | CAQ | CAO | H14 | 141.3° | 90.0° |
| NBE | CAQ | H15 | H16 | 115.7° | 90.0° |
| CAQ | NBE | H17 | H18 | 120.0° | 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° |
| H5 | CAM | CAI | H6 | 0.5° | 90.0° |
| H6 | CAI | CAG | H7 | 0.0° | 90.0° |
| H7 | CAG | CAK | H8 | 0.2° | 90.0° |
| H9 | CAR | CAP | H10 | 169.6° | 90.0° |
| H9 | CAR | CAP | H21 | 73.2° | 90.0° |
| H10 | CAP | CAN | H11 | 110.2° | 90.0° |
| H10 | CAP | CAN | H12 | 132.1° | 90.0° |
| H10 | CAP | CAR | H20 | 51.5° | 90.0° |
| H11 | CAN | CAO | H13 | 145.1° | 90.0° |
| H11 | CAN | CAO | H14 | 97.5° | 90.0° |
| H11 | CAN | CAP | H21 | 7.0° | 90.0° |
| H12 | CAN | CAO | H13 | 27.4° | 90.0° |
| H12 | CAN | CAO | H14 | 144.8° | 90.0° |
| H12 | CAN | CAP | H21 | 110.7° | 90.0° |
| H13 | CAO | CAQ | H15 | 97.5° | 90.0° |
| H13 | CAO | CAQ | H16 | 145.3° | 90.0° |
| H14 | CAO | CAQ | H15 | 20.0° | 90.0° |
| H14 | CAO | CAQ | H16 | 97.3° | 90.0° |
| H15 | CAQ | NBE | H17 | 58.6° | 90.0° |
| H15 | CAQ | NBE | H18 | 178.7° | 90.0° |
| H16 | CAQ | NBE | H17 | 58.6° | 90.0° |
| H16 | CAQ | NBE | H18 | 61.4° | 90.0° |
| H20 | CAR | CAP | H21 | 168.7° | 90.0° |
