RJZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N7 | C18 | sing | 1.39Å | 1.33Å | |
| N6 | C18 | doub | 1.33Å | 1.35Å | Aromatic |
| N6 | C17 | sing | 1.33Å | 1.35Å | Aromatic |
| BR1 | C14 | sing | 1.89Å | 1.90Å | |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| N5 | C17 | sing | 1.39Å | 1.35Å | |
| C17 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | N4 | sing | 1.32Å | 1.32Å | Aromatic |
| C19 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.36Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C6 | sing | 1.48Å | 1.48Å | |
| N4 | C10 | doub | 1.32Å | 1.33Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | O1 | sing | 1.36Å | 1.36Å | |
| C6 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| N2 | C7 | sing | 1.32Å | 1.31Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C8 | N3 | sing | 1.46Å | 1.47Å | |
| C5 | C4 | doub | 1.37Å | 1.37Å | Aromatic |
| O1 | C9 | sing | 1.43Å | 1.43Å | |
| C7 | N3 | sing | 1.38Å | 1.36Å | Aromatic |
| C7 | C3 | doub | 1.41Å | 1.38Å | Aromatic |
| N3 | C2 | sing | 1.36Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.36Å | 1.39Å | Aromatic |
| C2 | N1 | doub | 1.30Å | 1.31Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.48Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N5 | H6 | sing | 0.97Å | 1.00Å | |
| N5 | H7 | sing | 0.97Å | 1.00Å | |
| N7 | H8 | sing | 0.97Å | 1.00Å | |
| N7 | H9 | sing | 0.97Å | 1.00Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N7 | C18 | N6 | 117.8° | 119.6° |
| N7 | C18 | C19 | 120.6° | 119.6° |
| C18 | N7 | H8 | 109.5° | 120.0° |
| C18 | N7 | H9 | 109.5° | 120.0° |
| C18 | N6 | C17 | 119.1° | 121.8° |
| N6 | C18 | C19 | 121.6° | 120.8° |
| N6 | C17 | N5 | 117.8° | 119.6° |
| N6 | C17 | C16 | 121.6° | 120.8° |
| BR1 | C14 | C13 | 120.2° | 119.6° |
| BR1 | C14 | N4 | 115.2° | 119.6° |
| C18 | C19 | C15 | 119.8° | 119.1° |
| C18 | C19 | H18 | 120.1° | 120.5° |
| N5 | C17 | C16 | 120.6° | 119.6° |
| C17 | N5 | H6 | 109.5° | 120.1° |
| C17 | N5 | H7 | 109.5° | 120.0° |
| C17 | C16 | C15 | 119.7° | 119.2° |
| C17 | C16 | H17 | 120.1° | 120.4° |
| C14 | C13 | C12 | 117.0° | 119.3° |
| C13 | C14 | N4 | 124.6° | 120.8° |
| C14 | C13 | H16 | 121.5° | 120.3° |
| C13 | C12 | C11 | 119.9° | 118.5° |
| C13 | C12 | H15 | 120.0° | 120.7° |
| C12 | C13 | H16 | 121.5° | 120.4° |
| C14 | N4 | C10 | 117.6° | 121.7° |
| C19 | C15 | C16 | 118.1° | 118.3° |
| C19 | C15 | C6 | 120.1° | 120.8° |
| C15 | C19 | H18 | 120.0° | 120.4° |
| C12 | C11 | C10 | 118.5° | 119.2° |
| C12 | C11 | H14 | 120.8° | 120.4° |
| C11 | C12 | H15 | 120.0° | 120.8° |
| C16 | C15 | C6 | 121.7° | 120.9° |
| C15 | C16 | H17 | 120.1° | 120.4° |
| C15 | C6 | N2 | 114.4° | 119.4° |
| C15 | C6 | C5 | 124.0° | 119.4° |
| N4 | C10 | C11 | 122.4° | 120.6° |
| N4 | C10 | O1 | 116.2° | 119.7° |
| C11 | C10 | O1 | 121.3° | 119.7° |
| C10 | C11 | H14 | 120.8° | 120.4° |
| C10 | O1 | C9 | 116.3° | 117.1° |
| N2 | C6 | C5 | 121.5° | 121.1° |
| C6 | N2 | C7 | 116.7° | 121.4° |
| C6 | C5 | C4 | 120.4° | 119.6° |
| C6 | C5 | H5 | 119.8° | 120.3° |
| N2 | C7 | N3 | 127.1° | 133.8° |
| N2 | C7 | C3 | 125.4° | 120.4° |
| C9 | C8 | N3 | 112.0° | 109.5° |
| C8 | C9 | O1 | 108.1° | 109.5° |
| C9 | C8 | H10 | 108.8° | 109.5° |
| C9 | C8 | H11 | 108.8° | 109.5° |
| C8 | C9 | H12 | 109.8° | 109.5° |
| C8 | C9 | H13 | 109.8° | 109.5° |
| C8 | N3 | C7 | 125.4° | 126.3° |
| C8 | N3 | C2 | 129.0° | 126.3° |
| N3 | C8 | H10 | 108.8° | 109.4° |
| N3 | C8 | H11 | 108.9° | 109.4° |
| C5 | C4 | C3 | 117.0° | 118.4° |
| C5 | C4 | H4 | 121.5° | 120.8° |
| C4 | C5 | H5 | 119.8° | 120.2° |
| O1 | C9 | H12 | 109.8° | 109.5° |
| O1 | C9 | H13 | 109.8° | 109.4° |
| N3 | C7 | C3 | 107.5° | 105.8° |
| C7 | N3 | C2 | 105.7° | 107.4° |
| C7 | C3 | C4 | 118.9° | 119.2° |
| C7 | C3 | N1 | 109.6° | 107.1° |
| N3 | C2 | N1 | 112.1° | 110.1° |
| N3 | C2 | C1 | 123.9° | 124.9° |
| C4 | C3 | N1 | 131.4° | 133.7° |
| C3 | C4 | H4 | 121.5° | 120.9° |
| C3 | N1 | C2 | 105.1° | 109.5° |
| N1 | C2 | C1 | 124.0° | 124.9° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H6 | N5 | H7 | 109.4° | 119.9° |
| H8 | N7 | H9 | 109.5° | 120.0° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H12 | C9 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | C18 | N6 | C19 | 180.0° | 179.9° |
| N7 | C18 | N6 | C17 | 179.7° | 180.0° |
| N7 | C18 | C19 | C15 | 179.5° | 180.0° |
| C18 | N7 | H8 | H9 | 120.0° | 179.9° |
| N7 | C18 | C19 | H18 | 0.5° | 0.1° |
| C18 | N6 | C17 | N5 | 179.7° | 180.0° |
| C18 | N6 | C17 | C16 | 0.5° | 0.1° |
| N6 | C18 | C19 | C15 | 0.5° | 0.0° |
| N6 | C18 | N7 | H8 | 0.0° | 0.1° |
| N6 | C18 | N7 | H9 | 120.0° | 180.0° |
| N6 | C18 | C19 | H18 | 179.5° | 180.0° |
| C17 | N6 | C18 | C19 | 0.3° | 0.1° |
| N6 | C17 | N5 | C16 | 179.8° | 179.9° |
| N6 | C17 | C16 | C15 | 1.2° | 0.1° |
| N6 | C17 | N5 | H6 | 0.0° | 0.1° |
| N6 | C17 | N5 | H7 | 120.0° | 180.0° |
| N6 | C17 | C16 | H17 | 178.8° | 180.0° |
| BR1 | C14 | C13 | N4 | 179.0° | 180.0° |
| BR1 | C14 | C13 | C12 | 178.9° | 180.0° |
| BR1 | C14 | N4 | C10 | 178.7° | 180.0° |
| BR1 | C14 | C13 | H16 | 1.1° | 0.0° |
| C18 | C19 | C15 | H18 | 180.0° | 180.0° |
| C18 | C19 | C15 | C16 | 0.2° | 0.0° |
| C18 | C19 | C15 | C6 | 177.5° | 180.0° |
| C19 | C18 | N7 | H8 | 180.0° | 180.0° |
| C19 | C18 | N7 | H9 | 60.0° | 0.0° |
| N5 | C17 | C16 | C15 | 179.1° | 180.0° |
| C17 | N5 | H6 | H7 | 120.0° | 179.9° |
| N5 | C17 | C16 | H17 | 1.0° | 0.1° |
| C17 | C16 | C15 | C19 | 1.0° | 0.0° |
| C17 | C16 | C15 | H17 | 180.0° | 179.9° |
| C17 | C16 | C15 | C6 | 178.3° | 180.0° |
| C16 | C17 | N5 | H6 | 179.7° | 180.0° |
| C16 | C17 | N5 | H7 | 59.8° | 0.1° |
| C14 | C13 | C12 | H16 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.2° | 0.0° |
| C13 | C14 | N4 | C10 | 0.4° | 0.0° |
| C14 | C13 | C12 | H15 | 179.8° | 180.0° |
| C12 | C13 | C14 | N4 | 0.1° | 0.0° |
| C13 | C12 | C11 | H15 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.2° | 0.0° |
| C13 | C12 | C11 | H14 | 179.8° | 180.0° |
| C14 | N4 | C10 | C11 | 0.4° | 0.0° |
| C14 | N4 | C10 | O1 | 179.8° | 180.0° |
| N4 | C14 | C13 | H16 | 179.9° | 180.0° |
| C19 | C15 | C16 | C6 | 177.3° | 180.0° |
| C19 | C15 | C6 | N2 | 5.1° | 180.0° |
| C19 | C15 | C6 | C5 | 178.8° | 0.1° |
| C19 | C15 | C16 | H17 | 179.0° | 179.9° |
| C12 | C11 | C10 | N4 | 0.1° | 0.0° |
| C12 | C11 | C10 | H14 | 180.0° | 180.0° |
| C12 | C11 | C10 | O1 | 179.9° | 180.0° |
| C11 | C12 | C13 | H16 | 179.8° | 180.0° |
| C16 | C15 | C6 | N2 | 172.1° | 0.0° |
| C16 | C15 | C6 | C5 | 4.0° | 179.9° |
| C16 | C15 | C19 | H18 | 179.9° | 180.0° |
| C15 | C6 | N2 | C5 | 176.2° | 180.0° |
| C15 | C6 | N2 | C7 | 178.1° | 180.0° |
| C15 | C6 | C5 | C4 | 178.0° | 180.0° |
| C15 | C6 | C5 | H5 | 2.0° | 0.1° |
| C6 | C15 | C16 | H17 | 1.7° | 0.0° |
| C6 | C15 | C19 | H18 | 2.5° | 0.0° |
| N4 | C10 | C11 | O1 | 179.8° | 180.0° |
| N4 | C10 | O1 | C9 | 11.8° | 0.0° |
| N4 | C10 | C11 | H14 | 179.9° | 180.0° |
| C11 | C10 | O1 | C9 | 168.3° | 180.0° |
| C10 | C11 | C12 | H15 | 179.8° | 180.0° |
| C10 | O1 | C9 | C8 | 62.7° | 180.0° |
| C10 | O1 | C9 | H12 | 57.1° | 59.9° |
| C10 | O1 | C9 | H13 | 177.5° | 60.0° |
| O1 | C10 | C11 | H14 | 0.1° | 0.0° |
| N2 | C6 | C5 | C4 | 2.2° | 0.0° |
| C6 | N2 | C7 | N3 | 178.7° | 180.0° |
| C6 | N2 | C7 | C3 | 1.0° | 0.0° |
| N2 | C6 | C5 | H5 | 177.8° | 179.9° |
| C5 | C6 | N2 | C7 | 1.9° | 0.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 1.3° | 0.0° |
| C6 | C5 | C4 | H4 | 178.7° | 179.9° |
| N2 | C7 | N3 | C8 | 0.2° | 0.1° |
| N2 | C7 | N3 | C3 | 179.7° | 180.0° |
| N2 | C7 | N3 | C2 | 179.9° | 180.0° |
| N2 | C7 | C3 | C4 | 0.2° | 0.0° |
| N2 | C7 | C3 | N1 | 180.0° | 180.0° |
| C9 | C8 | N3 | H10 | 120.4° | 120.0° |
| C9 | C8 | N3 | H11 | 120.4° | 120.0° |
| C8 | C9 | O1 | H12 | 119.8° | 120.1° |
| C8 | C9 | O1 | H13 | 119.8° | 120.0° |
| C9 | C8 | N3 | C7 | 111.4° | 90.0° |
| C9 | C8 | N3 | C2 | 68.8° | 90.0° |
| C9 | C8 | H10 | H11 | 118.8° | 120.1° |
| C8 | C9 | H12 | H13 | 120.7° | 120.0° |
| N3 | C8 | C9 | O1 | 72.2° | 180.0° |
| C8 | N3 | C7 | C2 | 179.8° | 180.0° |
| C8 | N3 | C7 | C3 | 179.5° | 180.0° |
| C8 | N3 | C2 | N1 | 179.5° | 180.0° |
| C8 | N3 | C2 | C1 | 0.5° | 0.0° |
| N3 | C8 | H10 | H11 | 118.9° | 119.9° |
| N3 | C8 | C9 | H12 | 168.0° | 59.9° |
| N3 | C8 | C9 | H13 | 47.6° | 60.0° |
| C5 | C4 | C3 | C7 | 0.4° | 0.0° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | N1 | 179.9° | 180.0° |
| O1 | C9 | C8 | H10 | 167.5° | 60.0° |
| O1 | C9 | C8 | H11 | 48.2° | 60.0° |
| O1 | C9 | H12 | H13 | 120.6° | 119.9° |
| N3 | C7 | C3 | C4 | 179.5° | 180.0° |
| N3 | C7 | C3 | N1 | 0.3° | 0.0° |
| C7 | N3 | C2 | N1 | 0.3° | 0.0° |
| C7 | N3 | C2 | C1 | 179.7° | 180.0° |
| C7 | N3 | C8 | H10 | 128.3° | 30.0° |
| C7 | N3 | C8 | H11 | 9.0° | 150.0° |
| C3 | C7 | N3 | C2 | 0.4° | 0.0° |
| C7 | C3 | C4 | N1 | 179.7° | 180.0° |
| C7 | C3 | N1 | C2 | 0.1° | 0.0° |
| C7 | C3 | C4 | H4 | 179.7° | 180.0° |
| N3 | C2 | N1 | C3 | 0.2° | 0.0° |
| N3 | C2 | N1 | C1 | 180.0° | 180.0° |
| N3 | C2 | C1 | H1 | 180.0° | 90.0° |
| N3 | C2 | C1 | H2 | 60.0° | 30.0° |
| N3 | C2 | C1 | H3 | 60.0° | 150.0° |
| C2 | N3 | C8 | H10 | 51.5° | 149.9° |
| C2 | N3 | C8 | H11 | 170.8° | 30.0° |
| C4 | C3 | N1 | C2 | 179.7° | 180.0° |
| C3 | C4 | C5 | H5 | 178.7° | 179.9° |
| C3 | N1 | C2 | C1 | 179.8° | 180.0° |
| N1 | C3 | C4 | H4 | 0.1° | 0.0° |
| N1 | C2 | C1 | H1 | 0.0° | 90.0° |
| N1 | C2 | C1 | H2 | 120.0° | 150.0° |
| N1 | C2 | C1 | H3 | 120.0° | 30.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H4 | C4 | C5 | H5 | 1.3° | 0.0° |
| H10 | C8 | C9 | H12 | 47.7° | 60.0° |
| H10 | C8 | C9 | H13 | 72.8° | 180.0° |
| H11 | C8 | C9 | H12 | 71.6° | 179.9° |
| H11 | C8 | C9 | H13 | 168.0° | 60.0° |
| H14 | C11 | C12 | H15 | 0.2° | 0.0° |
| H15 | C12 | C13 | H16 | 0.2° | 0.0° |
