EXP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C5 | doub | 1.21Å | 1.22Å | |
| C7 | C5 | sing | 1.52Å | 1.48Å | |
| C7 | C9 | sing | 1.51Å | 1.35Å | |
| C19 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | N1 | sing | 1.35Å | 1.35Å | |
| BR | C14 | sing | 1.89Å | 1.85Å | |
| C17 | C9 | sing | 1.51Å | 1.51Å | |
| C18 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | N8 | doub | 1.29Å | 1.32Å | |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| N1 | N4 | sing | 1.40Å | 1.45Å | Aromatic |
| N1 | C2 | sing | 1.36Å | 1.35Å | Aromatic |
| C20 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| N8 | C2 | sing | 1.36Å | 1.31Å | |
| C13 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| N4 | C6 | doub | 1.31Å | 1.29Å | Aromatic |
| C2 | N3 | doub | 1.33Å | 1.26Å | Aromatic |
| C15 | C12 | sing | 1.51Å | 1.54Å | |
| N3 | C6 | sing | 1.33Å | 1.43Å | Aromatic |
| C6 | N10 | sing | 1.39Å | 1.30Å | |
| C12 | N10 | sing | 1.46Å | 1.47Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| N10 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C5 | C7 | 122.5° | 121.3° |
| O11 | C5 | N1 | 122.6° | 121.4° |
| C5 | C7 | C9 | 118.1° | 116.2° |
| C7 | C5 | N1 | 114.9° | 117.3° |
| C5 | C7 | H10 | 107.3° | 108.1° |
| C5 | C7 | H11 | 107.3° | 108.1° |
| C7 | C9 | C17 | 122.0° | 120.7° |
| C7 | C9 | N8 | 121.6° | 118.5° |
| C9 | C7 | H10 | 107.3° | 108.1° |
| C9 | C7 | H11 | 107.3° | 108.2° |
| C18 | C19 | C14 | 119.6° | 119.9° |
| C19 | C18 | C20 | 120.0° | 120.0° |
| C19 | C18 | H7 | 120.0° | 119.9° |
| C18 | C19 | H8 | 120.2° | 120.0° |
| C19 | C14 | BR | 121.3° | 120.0° |
| C19 | C14 | C13 | 120.4° | 120.0° |
| C14 | C19 | H8 | 120.2° | 120.0° |
| C5 | N1 | N4 | 134.4° | 131.6° |
| C5 | N1 | C2 | 123.3° | 121.6° |
| BR | C14 | C13 | 118.3° | 120.0° |
| C17 | C9 | N8 | 116.4° | 120.8° |
| C9 | C17 | H4 | 109.5° | 109.5° |
| C9 | C17 | H5 | 109.5° | 109.4° |
| C9 | C17 | H6 | 109.5° | 109.5° |
| C18 | C20 | C15 | 120.3° | 120.0° |
| C20 | C18 | H7 | 120.0° | 120.0° |
| C18 | C20 | H9 | 119.9° | 120.0° |
| C9 | N8 | C2 | 121.7° | 123.3° |
| C14 | C13 | C15 | 120.2° | 120.0° |
| C14 | C13 | H3 | 119.9° | 120.0° |
| N4 | N1 | C2 | 102.3° | 106.8° |
| N1 | N4 | C6 | 110.8° | 106.9° |
| N1 | C2 | N8 | 120.4° | 123.0° |
| N1 | C2 | N3 | 112.7° | 107.1° |
| C20 | C15 | C13 | 119.5° | 120.0° |
| C20 | C15 | C12 | 120.3° | 120.0° |
| C15 | C20 | H9 | 119.9° | 120.0° |
| N8 | C2 | N3 | 126.9° | 129.9° |
| C13 | C15 | C12 | 120.2° | 120.0° |
| C15 | C13 | H3 | 119.9° | 120.0° |
| N4 | C6 | N3 | 104.9° | 109.3° |
| N4 | C6 | N10 | 127.2° | 125.3° |
| C2 | N3 | C6 | 109.1° | 109.9° |
| C15 | C12 | N10 | 111.5° | 109.5° |
| C15 | C12 | H1 | 109.0° | 109.5° |
| C15 | C12 | H2 | 109.0° | 109.4° |
| N3 | C6 | N10 | 127.8° | 125.3° |
| C6 | N10 | C12 | 121.6° | 120.0° |
| C6 | N10 | H12 | 106.3° | 120.0° |
| N10 | C12 | H1 | 109.0° | 109.6° |
| N10 | C12 | H2 | 109.0° | 109.5° |
| C12 | N10 | H12 | 106.4° | 120.0° |
| H1 | C12 | H2 | 109.5° | 109.4° |
| H4 | C17 | H5 | 109.5° | 109.4° |
| H4 | C17 | H6 | 109.5° | 109.5° |
| H5 | C17 | H6 | 109.4° | 109.5° |
| H10 | C7 | H11 | 109.5° | 107.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C5 | C7 | N1 | 177.5° | 180.0° |
| O11 | C5 | C7 | C9 | 176.8° | 180.0° |
| O11 | C5 | N1 | N4 | 2.6° | 0.0° |
| O11 | C5 | N1 | C2 | 176.2° | 180.0° |
| O11 | C5 | C7 | H10 | 55.5° | 58.2° |
| O11 | C5 | C7 | H11 | 62.0° | 58.2° |
| C5 | C7 | C9 | H10 | 121.2° | 121.7° |
| C5 | C7 | C9 | H11 | 121.2° | 121.7° |
| C5 | C7 | C9 | C17 | 179.0° | 180.0° |
| C5 | C7 | C9 | N8 | 0.8° | 0.2° |
| C7 | C5 | N1 | N4 | 179.9° | 180.0° |
| C7 | C5 | N1 | C2 | 1.2° | 0.0° |
| C5 | C7 | H10 | H11 | 116.1° | 116.6° |
| C9 | C7 | C5 | N1 | 0.7° | 0.0° |
| C7 | C9 | C17 | N8 | 178.4° | 179.8° |
| C7 | C9 | N8 | C2 | 1.3° | 0.5° |
| C7 | C9 | C17 | H4 | 178.4° | 90.0° |
| C7 | C9 | C17 | H5 | 61.6° | 150.0° |
| C7 | C9 | C17 | H6 | 58.3° | 30.0° |
| C9 | C7 | H10 | H11 | 116.1° | 116.8° |
| C18 | C19 | C14 | H8 | 180.0° | 179.7° |
| C18 | C19 | C14 | BR | 179.4° | 180.0° |
| C19 | C18 | C20 | H7 | 180.0° | 179.4° |
| C18 | C19 | C14 | C13 | 0.5° | 0.1° |
| C19 | C18 | C20 | C15 | 0.1° | 0.5° |
| C19 | C18 | C20 | H9 | 179.9° | 180.0° |
| C19 | C14 | BR | C13 | 179.9° | 180.0° |
| C14 | C19 | C18 | C20 | 0.5° | 0.3° |
| C19 | C14 | C13 | C15 | 0.1° | 0.0° |
| C19 | C14 | C13 | H3 | 179.9° | 179.7° |
| C14 | C19 | C18 | H7 | 179.5° | 179.7° |
| C5 | N1 | N4 | C2 | 179.0° | 180.0° |
| C5 | N1 | C2 | N8 | 1.8° | 0.2° |
| C5 | N1 | N4 | C6 | 179.5° | 180.0° |
| C5 | N1 | C2 | N3 | 178.7° | 180.0° |
| N1 | C5 | C7 | H10 | 122.0° | 121.7° |
| N1 | C5 | C7 | H11 | 120.5° | 121.8° |
| BR | C14 | C13 | C15 | 180.0° | 180.0° |
| BR | C14 | C13 | H3 | 0.0° | 0.3° |
| BR | C14 | C19 | H8 | 0.6° | 0.3° |
| C17 | C9 | N8 | C2 | 179.6° | 179.8° |
| C9 | C17 | H4 | H5 | 120.0° | 119.9° |
| C9 | C17 | H4 | H6 | 120.0° | 120.1° |
| C9 | C17 | H5 | H6 | 120.0° | 120.0° |
| C17 | C9 | C7 | H10 | 59.7° | 58.3° |
| C17 | C9 | C7 | H11 | 57.8° | 58.3° |
| C18 | C20 | C15 | H9 | 180.0° | 179.5° |
| C18 | C20 | C15 | C13 | 0.7° | 0.5° |
| C18 | C20 | C15 | C12 | 179.2° | 179.5° |
| C20 | C18 | C19 | H8 | 179.5° | 180.0° |
| C9 | N8 | C2 | N1 | 1.7° | 0.5° |
| C9 | N8 | C2 | N3 | 178.8° | 179.8° |
| N8 | C9 | C17 | H4 | 0.0° | 89.8° |
| N8 | C9 | C17 | H5 | 120.0° | 30.2° |
| N8 | C9 | C17 | H6 | 120.0° | 150.2° |
| N8 | C9 | C7 | H10 | 122.0° | 122.0° |
| N8 | C9 | C7 | H11 | 120.5° | 121.5° |
| C14 | C13 | C15 | C20 | 0.7° | 0.2° |
| C14 | C13 | C15 | H3 | 180.0° | 179.7° |
| C14 | C13 | C15 | C12 | 179.2° | 179.8° |
| C13 | C14 | C19 | H8 | 179.5° | 179.8° |
| N4 | N1 | C2 | N8 | 179.1° | 179.8° |
| N4 | N1 | C2 | N3 | 0.4° | 0.0° |
| N1 | N4 | C6 | N3 | 2.6° | 0.0° |
| N1 | N4 | C6 | N10 | 179.7° | 180.0° |
| N1 | C2 | N8 | N3 | 179.5° | 179.8° |
| C2 | N1 | N4 | C6 | 1.5° | 0.0° |
| N1 | C2 | N3 | C6 | 2.0° | 0.0° |
| C20 | C15 | C13 | C12 | 178.6° | 180.0° |
| C20 | C15 | C12 | N10 | 151.3° | 90.1° |
| C20 | C15 | C12 | H1 | 31.0° | 30.0° |
| C20 | C15 | C12 | H2 | 88.4° | 149.9° |
| C20 | C15 | C13 | H3 | 179.3° | 179.9° |
| C15 | C20 | C18 | H7 | 179.9° | 179.9° |
| N8 | C2 | N3 | C6 | 177.5° | 179.8° |
| C13 | C15 | C12 | N10 | 27.3° | 89.9° |
| C13 | C15 | C12 | H1 | 147.6° | 149.9° |
| C13 | C15 | C12 | H2 | 93.0° | 30.0° |
| C13 | C15 | C20 | H9 | 179.3° | 180.0° |
| N4 | C6 | N3 | C2 | 2.8° | 0.0° |
| N4 | C6 | N3 | N10 | 177.8° | 180.0° |
| N4 | C6 | N10 | C12 | 9.6° | 180.0° |
| N4 | C6 | N10 | H12 | 131.3° | 0.1° |
| C2 | N3 | C6 | N10 | 179.4° | 180.0° |
| C15 | C12 | N10 | C6 | 65.2° | 180.0° |
| C15 | C12 | N10 | H1 | 120.3° | 120.1° |
| C15 | C12 | N10 | H2 | 120.3° | 119.9° |
| C15 | C12 | H1 | H2 | 119.1° | 119.9° |
| C12 | C15 | C13 | H3 | 0.8° | 0.1° |
| C12 | C15 | C20 | H9 | 0.8° | 0.0° |
| C15 | C12 | N10 | H12 | 56.5° | 0.1° |
| N3 | C6 | N10 | C12 | 167.7° | 0.1° |
| N3 | C6 | N10 | H12 | 46.0° | 180.0° |
| C6 | N10 | C12 | H12 | 121.7° | 179.9° |
| C6 | N10 | C12 | H1 | 55.1° | 59.9° |
| C6 | N10 | C12 | H2 | 174.5° | 60.1° |
| N10 | C12 | H1 | H2 | 119.1° | 120.0° |
| H1 | C12 | N10 | H12 | 176.8° | 120.0° |
| H2 | C12 | N10 | H12 | 63.8° | 120.1° |
| H4 | C17 | H5 | H6 | 120.0° | 120.0° |
| H7 | C18 | C19 | H8 | 0.4° | 0.6° |
| H7 | C18 | C20 | H9 | 0.1° | 0.6° |
