IDZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.37Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.47Å | 1.40Å | Aromatic |
| C5 | C17 | doub | 1.41Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.39Å | Aromatic |
| C6 | NAI | doub | 1.31Å | 1.34Å | Aromatic |
| C7 | N8 | sing | 1.37Å | 1.35Å | Aromatic |
| C7 | NAL | doub | 1.31Å | 1.32Å | Aromatic |
| N8 | C9 | sing | 1.38Å | 1.31Å | Aromatic |
| N8 | H8 | sing | 0.97Å | 1.02Å | |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C14 | sing | 1.41Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | NAL | sing | 1.36Å | 1.34Å | Aromatic |
| N16 | C17 | sing | 1.37Å | 1.35Å | Aromatic |
| N16 | NAI | sing | 1.40Å | 1.26Å | Aromatic |
| N16 | H16 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C17 | 118.5° | 119.8° |
| C2 | C1 | H1 | 120.8° | 120.1° |
| C1 | C2 | C3 | 120.2° | 120.6° |
| C1 | C2 | H2 | 119.9° | 119.7° |
| C17 | C1 | H1 | 120.8° | 120.1° |
| C1 | C17 | C5 | 120.7° | 119.4° |
| C1 | C17 | N16 | 132.9° | 133.7° |
| C3 | C2 | H2 | 119.8° | 119.7° |
| C2 | C3 | C4 | 120.4° | 120.6° |
| C2 | C3 | H3 | 119.8° | 119.7° |
| C4 | C3 | H3 | 119.8° | 119.7° |
| C3 | C4 | C5 | 119.0° | 119.8° |
| C3 | C4 | H4 | 120.5° | 120.1° |
| C5 | C4 | H4 | 120.5° | 120.1° |
| C4 | C5 | C6 | 135.1° | 133.9° |
| C4 | C5 | C17 | 121.2° | 119.8° |
| C6 | C5 | C17 | 103.6° | 106.3° |
| C5 | C6 | C7 | 125.1° | 126.2° |
| C5 | C6 | NAI | 109.4° | 107.5° |
| C5 | C17 | N16 | 106.4° | 107.0° |
| C7 | C6 | NAI | 125.5° | 126.2° |
| C6 | C7 | N8 | 123.1° | 125.1° |
| C6 | C7 | NAL | 125.7° | 125.1° |
| C6 | NAI | N16 | 107.7° | 109.9° |
| N8 | C7 | NAL | 111.3° | 109.8° |
| C7 | N8 | C9 | 107.4° | 107.2° |
| C7 | N8 | H8 | 126.3° | 126.4° |
| C7 | NAL | C14 | 106.1° | 109.6° |
| C9 | N8 | H8 | 126.3° | 126.4° |
| N8 | C9 | C10 | 131.9° | 133.9° |
| N8 | C9 | C14 | 106.8° | 106.2° |
| C10 | C9 | C14 | 121.3° | 120.0° |
| C9 | C10 | C11 | 119.3° | 119.9° |
| C9 | C10 | H10 | 120.4° | 120.1° |
| C9 | C14 | C13 | 119.7° | 119.4° |
| C9 | C14 | NAL | 108.4° | 107.2° |
| C11 | C10 | H10 | 120.4° | 120.1° |
| C10 | C11 | C12 | 119.5° | 120.4° |
| C10 | C11 | H11 | 120.2° | 119.8° |
| C12 | C11 | H11 | 120.2° | 119.8° |
| C11 | C12 | C13 | 121.0° | 120.6° |
| C11 | C12 | H12 | 119.4° | 119.7° |
| C13 | C12 | H12 | 119.5° | 119.8° |
| C12 | C13 | C14 | 119.2° | 119.8° |
| C12 | C13 | H13 | 120.4° | 120.1° |
| C14 | C13 | H13 | 120.4° | 120.1° |
| C13 | C14 | NAL | 131.9° | 133.4° |
| C17 | N16 | NAI | 112.8° | 109.3° |
| C17 | N16 | H16 | 123.6° | 125.3° |
| NAI | N16 | H16 | 123.6° | 125.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C17 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.8° | 0.1° |
| C1 | C2 | C3 | H3 | 179.2° | 180.0° |
| C2 | C1 | C17 | C5 | 0.4° | 0.6° |
| C2 | C1 | C17 | N16 | 180.0° | 179.7° |
| C17 | C1 | C2 | C3 | 1.0° | 0.4° |
| C17 | C1 | C2 | H2 | 178.9° | 179.7° |
| C1 | C17 | C5 | C4 | 2.2° | 0.6° |
| C1 | C17 | C5 | C6 | 178.8° | 179.7° |
| C1 | C17 | C5 | N16 | 179.6° | 179.3° |
| C1 | C17 | N16 | NAI | 179.5° | 179.5° |
| C1 | C17 | N16 | H16 | 0.5° | 0.7° |
| H1 | C1 | C2 | C3 | 178.9° | 180.0° |
| H1 | C1 | C2 | H2 | 1.1° | 0.0° |
| H1 | C1 | C17 | C5 | 179.6° | 179.7° |
| H1 | C1 | C17 | N16 | 0.1° | 0.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.9° | 0.0° |
| C2 | C3 | C4 | H4 | 179.1° | 180.0° |
| H2 | C2 | C3 | C4 | 179.2° | 180.0° |
| H2 | C2 | C3 | H3 | 0.8° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 177.8° | 180.0° |
| C3 | C4 | C5 | C17 | 2.4° | 0.3° |
| H3 | C3 | C4 | C5 | 179.1° | 180.0° |
| H3 | C3 | C4 | H4 | 0.9° | 0.1° |
| C4 | C5 | C6 | C17 | 176.0° | 179.7° |
| C4 | C5 | C6 | C7 | 3.1° | 0.0° |
| C4 | C5 | C6 | NAI | 177.6° | 180.0° |
| C4 | C5 | C17 | N16 | 178.2° | 179.8° |
| H4 | C4 | C5 | C6 | 2.2° | 0.1° |
| H4 | C4 | C5 | C17 | 177.6° | 179.8° |
| C5 | C6 | C7 | NAI | 179.2° | 180.0° |
| C5 | C6 | C7 | N8 | 177.2° | 180.0° |
| C5 | C6 | C7 | NAL | 1.5° | 0.3° |
| C6 | C5 | C17 | N16 | 1.5° | 0.4° |
| C5 | C6 | NAI | N16 | 1.2° | 0.0° |
| C17 | C5 | C6 | C7 | 179.0° | 179.7° |
| C17 | C5 | C6 | NAI | 1.7° | 0.3° |
| C5 | C17 | N16 | NAI | 0.9° | 0.3° |
| C5 | C17 | N16 | H16 | 179.1° | 179.8° |
| C6 | C7 | N8 | NAL | 178.9° | 179.7° |
| C6 | C7 | N8 | C9 | 179.5° | 180.0° |
| C6 | C7 | N8 | H8 | 0.5° | 0.1° |
| C6 | C7 | NAL | C14 | 178.5° | 179.9° |
| C7 | C6 | NAI | N16 | 179.5° | 180.0° |
| NAI | C6 | C7 | N8 | 2.0° | 0.0° |
| NAI | C6 | C7 | NAL | 179.3° | 179.7° |
| C6 | NAI | N16 | C17 | 0.2° | 0.2° |
| C6 | NAI | N16 | H16 | 179.8° | 180.0° |
| C7 | N8 | C9 | H8 | 180.0° | 179.9° |
| C7 | N8 | C9 | C10 | 178.3° | 180.0° |
| C7 | N8 | C9 | C14 | 1.3° | 0.0° |
| N8 | C7 | NAL | C14 | 0.4° | 0.4° |
| NAL | C7 | N8 | C9 | 0.6° | 0.2° |
| NAL | C7 | N8 | H8 | 179.4° | 179.6° |
| C7 | NAL | C14 | C9 | 1.2° | 0.4° |
| C7 | NAL | C14 | C13 | 177.7° | 179.8° |
| N8 | C9 | C10 | C14 | 179.5° | 179.9° |
| N8 | C9 | C10 | C11 | 179.7° | 179.9° |
| N8 | C9 | C10 | H10 | 0.3° | 0.0° |
| N8 | C9 | C14 | C13 | 178.6° | 179.9° |
| N8 | C9 | C14 | NAL | 1.6° | 0.3° |
| H8 | N8 | C9 | C10 | 1.8° | 0.1° |
| H8 | N8 | C9 | C14 | 178.7° | 179.9° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 1.6° | 0.0° |
| C9 | C10 | C11 | H11 | 178.3° | 180.0° |
| C10 | C9 | C14 | C13 | 1.0° | 0.0° |
| C10 | C9 | C14 | NAL | 178.0° | 179.8° |
| C14 | C9 | C10 | C11 | 0.2° | 0.0° |
| C14 | C9 | C10 | H10 | 179.8° | 179.9° |
| C9 | C14 | C13 | C12 | 0.9° | 0.1° |
| C9 | C14 | C13 | NAL | 176.2° | 179.8° |
| C9 | C14 | C13 | H13 | 179.1° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.8° | 0.0° |
| C10 | C11 | C12 | H12 | 178.2° | 180.0° |
| H10 | C10 | C11 | C12 | 178.4° | 179.9° |
| H10 | C10 | C11 | H11 | 1.7° | 0.1° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.6° | 0.1° |
| C11 | C12 | C13 | H13 | 179.4° | 180.0° |
| H11 | C11 | C12 | C13 | 178.1° | 180.0° |
| H11 | C11 | C12 | H12 | 1.9° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | NAL | 177.0° | 179.7° |
| H12 | C12 | C13 | C14 | 179.4° | 180.0° |
| H12 | C12 | C13 | H13 | 0.6° | 0.0° |
| H13 | C13 | C14 | NAL | 2.9° | 0.2° |
| C17 | N16 | NAI | H16 | 180.0° | 179.8° |
