LZJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR2 | C18 | sing | 1.89Å | 1.89Å | |
| C18 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | BR1 | sing | 1.89Å | 1.89Å | |
| C14 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C9 | sing | 1.50Å | 1.50Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N1 | doub | 1.35Å | 1.35Å | Aromatic |
| N1 | C2 | sing | 1.36Å | 1.36Å | Aromatic |
| C8 | N13 | sing | 1.35Å | 1.35Å | |
| C8 | N7 | sing | 1.36Å | 1.36Å | Aromatic |
| N7 | C4 | doub | 1.35Å | 1.35Å | Aromatic |
| C4 | N3 | sing | 1.35Å | 1.35Å | Aromatic |
| N3 | C2 | doub | 1.35Å | 1.35Å | Aromatic |
| C2 | N11 | sing | 1.36Å | 1.36Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N13 | H131 | sing | 1.00Å | 1.00Å | |
| N13 | H132 | sing | 1.00Å | 1.00Å | |
| N11 | H111 | sing | 1.00Å | 1.00Å | |
| N11 | H112 | sing | 1.00Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR2 | C18 | C17 | 117.8° | 117.8° |
| BR2 | C18 | C12 | 121.6° | 121.6° |
| C17 | C18 | C12 | 120.6° | 120.6° |
| C18 | C17 | C16 | 120.3° | 120.3° |
| C18 | C17 | H17 | 119.8° | 119.8° |
| C18 | C12 | C14 | 118.7° | 118.7° |
| C18 | C12 | C9 | 121.1° | 121.1° |
| C17 | C16 | C15 | 119.5° | 119.5° |
| C16 | C17 | H17 | 119.9° | 119.9° |
| C17 | C16 | H16 | 120.3° | 120.3° |
| C16 | C15 | C14 | 120.2° | 120.2° |
| C15 | C16 | H16 | 120.3° | 120.3° |
| C16 | C15 | H15 | 119.9° | 119.9° |
| C15 | C14 | BR1 | 118.0° | 118.0° |
| C15 | C14 | C12 | 120.7° | 120.7° |
| C14 | C15 | H15 | 119.9° | 119.9° |
| BR1 | C14 | C12 | 121.3° | 121.3° |
| C14 | C12 | C9 | 120.2° | 120.2° |
| C12 | C9 | C10 | 121.9° | 121.9° |
| C12 | C9 | C8 | 119.1° | 119.1° |
| C10 | C9 | C8 | 119.0° | 119.0° |
| C9 | C10 | C5 | 119.0° | 119.0° |
| C9 | C10 | H10 | 120.5° | 120.5° |
| C9 | C8 | N13 | 121.1° | 121.1° |
| C9 | C8 | N7 | 120.9° | 120.9° |
| C10 | C5 | C6 | 121.6° | 121.6° |
| C10 | C5 | C4 | 119.9° | 119.9° |
| C5 | C10 | H10 | 120.5° | 120.5° |
| C6 | C5 | C4 | 118.5° | 118.5° |
| C5 | C6 | N1 | 119.8° | 119.8° |
| C5 | C6 | H6 | 120.1° | 120.1° |
| C5 | C4 | N7 | 120.3° | 120.3° |
| C5 | C4 | N3 | 119.9° | 119.9° |
| C6 | N1 | C2 | 121.0° | 121.0° |
| N1 | C6 | H6 | 120.1° | 120.1° |
| N1 | C2 | N3 | 120.3° | 120.3° |
| N1 | C2 | N11 | 120.4° | 120.4° |
| N13 | C8 | N7 | 118.0° | 118.0° |
| C8 | N13 | H131 | 109.5° | 109.5° |
| C8 | N13 | H132 | 109.5° | 109.5° |
| C8 | N7 | C4 | 121.0° | 121.0° |
| N7 | C4 | N3 | 119.8° | 119.8° |
| C4 | N3 | C2 | 120.6° | 120.6° |
| N3 | C2 | N11 | 119.3° | 119.3° |
| C2 | N11 | H111 | 109.5° | 109.5° |
| C2 | N11 | H112 | 109.5° | 109.5° |
| H131 | N13 | H132 | 109.5° | 109.5° |
| H111 | N11 | H112 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR2 | C18 | C17 | C12 | 179.6° | 179.6° |
| BR2 | C18 | C17 | C16 | 179.7° | 179.7° |
| BR2 | C18 | C12 | C14 | 179.9° | 179.9° |
| BR2 | C18 | C12 | C9 | 1.3° | 1.3° |
| BR2 | C18 | C17 | H17 | 0.3° | 0.3° |
| C18 | C17 | C16 | H17 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.1° | 0.1° |
| C17 | C18 | C12 | C14 | 0.5° | 0.5° |
| C17 | C18 | C12 | C9 | 179.1° | 179.1° |
| C18 | C17 | C16 | H16 | 179.9° | 179.9° |
| C12 | C18 | C17 | C16 | 0.2° | 0.2° |
| C18 | C12 | C14 | C15 | 0.6° | 0.6° |
| C18 | C12 | C14 | BR1 | 180.0° | 180.0° |
| C18 | C12 | C14 | C9 | 178.7° | 178.7° |
| C18 | C12 | C9 | C10 | 109.1° | 109.1° |
| C18 | C12 | C9 | C8 | 71.8° | 71.8° |
| C12 | C18 | C17 | H17 | 179.8° | 179.8° |
| C17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.0° | 0.0° |
| C17 | C16 | C15 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | BR1 | 179.8° | 179.8° |
| C16 | C15 | C14 | C12 | 0.4° | 0.4° |
| C15 | C16 | C17 | H17 | 179.9° | 179.9° |
| C15 | C14 | BR1 | C12 | 179.4° | 179.4° |
| C15 | C14 | C12 | C9 | 179.3° | 179.3° |
| C14 | C15 | C16 | H16 | 179.9° | 179.9° |
| BR1 | C14 | C12 | C9 | 1.4° | 1.4° |
| BR1 | C14 | C15 | H15 | 0.3° | 0.3° |
| C14 | C12 | C9 | C10 | 72.3° | 72.3° |
| C14 | C12 | C9 | C8 | 106.8° | 106.8° |
| C12 | C14 | C15 | H15 | 179.6° | 179.6° |
| C12 | C9 | C10 | C8 | 179.1° | 179.1° |
| C12 | C9 | C10 | C5 | 179.4° | 179.4° |
| C12 | C9 | C8 | N13 | 0.5° | 0.5° |
| C12 | C9 | C8 | N7 | 179.6° | 179.6° |
| C12 | C9 | C10 | H10 | 0.6° | 0.6° |
| C9 | C10 | C5 | H10 | 180.0° | 180.0° |
| C9 | C10 | C5 | C6 | 180.0° | 180.0° |
| C9 | C10 | C5 | C4 | 0.0° | 0.0° |
| C10 | C9 | C8 | N13 | 179.6° | 179.6° |
| C10 | C9 | C8 | N7 | 0.4° | 0.4° |
| C8 | C9 | C10 | C5 | 0.3° | 0.3° |
| C9 | C8 | N13 | N7 | 180.0° | 180.0° |
| C9 | C8 | N7 | C4 | 0.3° | 0.3° |
| C8 | C9 | C10 | H10 | 179.7° | 179.7° |
| C9 | C8 | N13 | H131 | 105.4° | 105.4° |
| C9 | C8 | N13 | H132 | 14.6° | 14.6° |
| C10 | C5 | C6 | C4 | 180.0° | 180.0° |
| C10 | C5 | C6 | N1 | 179.8° | 179.8° |
| C10 | C5 | C4 | N7 | 0.2° | 0.2° |
| C10 | C5 | C4 | N3 | 179.9° | 179.9° |
| C10 | C5 | C6 | H6 | 0.2° | 0.2° |
| C5 | C6 | N1 | H6 | 180.0° | 180.0° |
| C5 | C6 | N1 | C2 | 0.4° | 0.4° |
| C6 | C5 | C4 | N7 | 179.9° | 179.9° |
| C6 | C5 | C4 | N3 | 0.1° | 0.1° |
| C6 | C5 | C10 | H10 | 0.1° | 0.1° |
| C4 | C5 | C6 | N1 | 0.2° | 0.2° |
| C5 | C4 | N7 | C8 | 0.0° | 0.0° |
| C5 | C4 | N7 | N3 | 180.0° | 180.0° |
| C5 | C4 | N3 | C2 | 0.2° | 0.2° |
| C4 | C5 | C10 | H10 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.8° | 179.8° |
| C6 | N1 | C2 | N3 | 0.4° | 0.4° |
| C6 | N1 | C2 | N11 | 179.8° | 179.8° |
| N1 | C2 | N3 | C4 | 0.3° | 0.3° |
| N1 | C2 | N3 | N11 | 179.4° | 179.4° |
| C2 | N1 | C6 | H6 | 179.6° | 179.6° |
| N1 | C2 | N11 | H111 | 124.3° | 124.3° |
| N1 | C2 | N11 | H112 | 115.7° | 115.7° |
| N13 | C8 | N7 | C4 | 179.8° | 179.8° |
| C8 | N13 | H131 | H132 | 120.0° | 120.0° |
| C8 | N7 | C4 | N3 | 180.0° | 180.0° |
| N7 | C8 | N13 | H131 | 74.7° | 74.7° |
| N7 | C8 | N13 | H132 | 165.3° | 165.3° |
| N7 | C4 | N3 | C2 | 179.8° | 179.8° |
| C4 | N3 | C2 | N11 | 179.7° | 179.7° |
| N3 | C2 | N11 | H111 | 56.3° | 56.3° |
| N3 | C2 | N11 | H112 | 63.8° | 63.8° |
| C2 | N11 | H111 | H112 | 120.0° | 120.0° |
| H17 | C17 | C16 | H16 | 0.1° | 0.1° |
| H16 | C16 | C15 | H15 | 0.0° | 0.0° |
