SR2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C67 | N63 | sing | 1.47Å | 1.45Å | |
| N63 | C65 | sing | 1.47Å | 1.45Å | |
| N63 | C61 | sing | 1.47Å | 1.46Å | |
| C61 | C51 | sing | 1.51Å | 1.53Å | |
| C51 | C11 | doub | 1.33Å | 1.53Å | |
| C11 | C10 | sing | 1.47Å | 1.53Å | |
| C10 | N11 | sing | 1.35Å | 1.32Å | |
| C10 | O61 | doub | 1.22Å | 1.21Å | |
| N11 | C9 | sing | 1.40Å | 1.33Å | |
| C9 | C13 | doub | 1.40Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C17 | sing | 1.36Å | 1.36Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | C18 | sing | 1.42Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.42Å | 1.43Å | Aromatic |
| C18 | N2 | sing | 1.34Å | 1.33Å | Aromatic |
| C6 | N1 | sing | 1.38Å | 1.35Å | |
| C6 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| N2 | C19 | doub | 1.31Å | 1.31Å | Aromatic |
| N1 | C5 | sing | 1.40Å | 1.37Å | |
| C19 | N3 | sing | 1.32Å | 1.31Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| BRR1 | C3 | sing | 1.89Å | 1.93Å | |
| C3 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C51 | H511 | sing | 1.08Å | 1.08Å | |
| C61 | H611 | sing | 1.09Å | 1.10Å | |
| C61 | H612 | sing | 1.09Å | 1.10Å | |
| C65 | H651 | sing | 1.09Å | 1.10Å | |
| C65 | H652 | sing | 1.09Å | 1.10Å | |
| C65 | H653 | sing | 1.09Å | 1.10Å | |
| C67 | H671 | sing | 1.09Å | 1.10Å | |
| C67 | H672 | sing | 1.09Å | 1.10Å | |
| C67 | H673 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C67 | N63 | C65 | 107.7° | 111.0° |
| C67 | N63 | C61 | 113.3° | 111.0° |
| N63 | C67 | H671 | 109.5° | 109.4° |
| N63 | C67 | H672 | 109.5° | 109.5° |
| N63 | C67 | H673 | 109.4° | 109.5° |
| C65 | N63 | C61 | 116.9° | 111.0° |
| N63 | C65 | H651 | 109.5° | 109.5° |
| N63 | C65 | H652 | 109.4° | 109.5° |
| N63 | C65 | H653 | 109.5° | 109.4° |
| N63 | C61 | C51 | 112.7° | 109.4° |
| N63 | C61 | H611 | 108.4° | 109.5° |
| N63 | C61 | H612 | 107.7° | 109.5° |
| C61 | C51 | C11 | 99.9° | 120.0° |
| C61 | C51 | H511 | 130.1° | 120.0° |
| C51 | C61 | H611 | 108.4° | 109.5° |
| C51 | C61 | H612 | 107.7° | 109.4° |
| C51 | C11 | C10 | 125.6° | 120.0° |
| C51 | C11 | H111 | 117.2° | 120.0° |
| C11 | C51 | H511 | 130.0° | 120.0° |
| C11 | C10 | N11 | 123.6° | 120.0° |
| C11 | C10 | O61 | 115.8° | 120.0° |
| C10 | C11 | H111 | 117.2° | 120.0° |
| N11 | C10 | O61 | 119.9° | 119.9° |
| C10 | N11 | C9 | 114.3° | 120.0° |
| C10 | N11 | HN11 | 122.8° | 120.0° |
| N11 | C9 | C13 | 116.6° | 119.7° |
| N11 | C9 | C8 | 124.6° | 119.7° |
| C9 | N11 | HN11 | 122.8° | 120.0° |
| C13 | C9 | C8 | 118.5° | 120.6° |
| C9 | C13 | C17 | 120.5° | 121.0° |
| C9 | C13 | H13 | 119.7° | 119.5° |
| C9 | C8 | C7 | 122.3° | 119.3° |
| C9 | C8 | H8 | 118.8° | 120.4° |
| C13 | C17 | C18 | 120.6° | 119.8° |
| C13 | C17 | H17 | 119.7° | 120.1° |
| C17 | C13 | H13 | 119.7° | 119.5° |
| C8 | C7 | C18 | 116.4° | 119.8° |
| C8 | C7 | C6 | 126.1° | 122.0° |
| C7 | C8 | H8 | 118.9° | 120.3° |
| C17 | C18 | C7 | 121.5° | 119.5° |
| C17 | C18 | N2 | 118.3° | 121.9° |
| C18 | C17 | H17 | 119.7° | 120.1° |
| C18 | C7 | C6 | 117.5° | 118.2° |
| C7 | C18 | N2 | 120.1° | 118.6° |
| C7 | C6 | N1 | 126.3° | 120.9° |
| C7 | C6 | N3 | 117.0° | 118.2° |
| C18 | N2 | C19 | 120.5° | 120.5° |
| N1 | C6 | N3 | 116.6° | 120.9° |
| C6 | N1 | C5 | 127.6° | 120.0° |
| C6 | N1 | HN1 | 116.2° | 120.0° |
| C6 | N3 | C19 | 122.4° | 121.5° |
| N2 | C19 | N3 | 122.4° | 123.0° |
| N2 | C19 | H19 | 118.8° | 118.5° |
| N1 | C5 | C4 | 122.1° | 120.1° |
| N1 | C5 | C20 | 121.5° | 120.1° |
| C5 | N1 | HN1 | 116.2° | 120.0° |
| N3 | C19 | H19 | 118.8° | 118.5° |
| C5 | C4 | C3 | 122.9° | 119.9° |
| C4 | C5 | C20 | 116.4° | 119.8° |
| C5 | C4 | H4 | 118.5° | 120.1° |
| C4 | C3 | BRR1 | 123.9° | 120.0° |
| C4 | C3 | C22 | 116.8° | 120.0° |
| C3 | C4 | H4 | 118.6° | 120.0° |
| C5 | C20 | C21 | 123.7° | 119.9° |
| C5 | C20 | H20 | 118.1° | 120.0° |
| BRR1 | C3 | C22 | 119.3° | 120.0° |
| C3 | C22 | C21 | 123.1° | 120.2° |
| C3 | C22 | H22 | 118.4° | 119.9° |
| C20 | C21 | C22 | 117.1° | 120.1° |
| C20 | C21 | H21 | 121.5° | 119.9° |
| C21 | C20 | H20 | 118.1° | 120.1° |
| C21 | C22 | H22 | 118.4° | 119.9° |
| C22 | C21 | H21 | 121.5° | 120.0° |
| H611 | C61 | H612 | 112.0° | 109.5° |
| H651 | C65 | H652 | 109.5° | 109.5° |
| H651 | C65 | H653 | 109.5° | 109.4° |
| H652 | C65 | H653 | 109.5° | 109.5° |
| H671 | C67 | H672 | 109.5° | 109.4° |
| H671 | C67 | H673 | 109.5° | 109.5° |
| H672 | C67 | H673 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C67 | N63 | C65 | C61 | 128.8° | 123.9° |
| C67 | N63 | C61 | C51 | 174.9° | 170.0° |
| C67 | N63 | C61 | H611 | 65.1° | 70.0° |
| C67 | N63 | C61 | H612 | 56.3° | 50.1° |
| C67 | N63 | C65 | H651 | 82.7° | 64.0° |
| C67 | N63 | C65 | H652 | 157.4° | 56.1° |
| C67 | N63 | C65 | H653 | 37.3° | 176.1° |
| N63 | C67 | H671 | H672 | 120.0° | 120.0° |
| N63 | C67 | H671 | H673 | 120.0° | 120.0° |
| N63 | C67 | H672 | H673 | 120.0° | 120.0° |
| C65 | N63 | C61 | C51 | 48.8° | 66.1° |
| C65 | N63 | C61 | H611 | 168.8° | 53.9° |
| C65 | N63 | C61 | H612 | 69.8° | 174.0° |
| N63 | C65 | H651 | H652 | 120.0° | 120.0° |
| N63 | C65 | H651 | H653 | 120.0° | 120.0° |
| N63 | C65 | H652 | H653 | 120.0° | 120.0° |
| C65 | N63 | C67 | H671 | 96.2° | 63.9° |
| C65 | N63 | C67 | H672 | 143.8° | 176.1° |
| C65 | N63 | C67 | H673 | 23.7° | 56.1° |
| N63 | C61 | C51 | H611 | 120.0° | 120.0° |
| N63 | C61 | C51 | H612 | 118.6° | 120.0° |
| N63 | C61 | C51 | C11 | 108.3° | 125.0° |
| N63 | C61 | C51 | H511 | 71.7° | 55.0° |
| N63 | C61 | H611 | H612 | 118.7° | 120.1° |
| C61 | N63 | C65 | H651 | 148.5° | 59.9° |
| C61 | N63 | C65 | H652 | 28.5° | 180.0° |
| C61 | N63 | C65 | H653 | 91.5° | 60.0° |
| C61 | N63 | C67 | H671 | 34.6° | 60.0° |
| C61 | N63 | C67 | H672 | 85.4° | 60.0° |
| C61 | N63 | C67 | H673 | 154.6° | 180.0° |
| C61 | C51 | C11 | H511 | 180.0° | 180.0° |
| C61 | C51 | C11 | C10 | 160.7° | 180.0° |
| C61 | C51 | C11 | H111 | 19.3° | 0.0° |
| C51 | C61 | H611 | H612 | 118.7° | 119.9° |
| C51 | C11 | C10 | H111 | 180.0° | 180.0° |
| C51 | C11 | C10 | N11 | 52.2° | 180.0° |
| C51 | C11 | C10 | O61 | 137.0° | 0.0° |
| C11 | C51 | C61 | H611 | 131.7° | 115.0° |
| C11 | C51 | C61 | H612 | 10.3° | 5.0° |
| C11 | C10 | N11 | O61 | 170.4° | 180.0° |
| C11 | C10 | N11 | C9 | 172.8° | 175.3° |
| C11 | C10 | N11 | HN11 | 7.2° | 4.7° |
| C10 | C11 | C51 | H511 | 19.2° | 0.0° |
| C10 | N11 | C9 | HN11 | 180.0° | 180.0° |
| C10 | N11 | C9 | C13 | 149.4° | 36.3° |
| C10 | N11 | C9 | C8 | 24.1° | 143.8° |
| N11 | C10 | C11 | H111 | 127.8° | 0.0° |
| O61 | C10 | N11 | C9 | 16.8° | 4.7° |
| O61 | C10 | N11 | HN11 | 163.2° | 175.3° |
| O61 | C10 | C11 | H111 | 43.0° | 180.0° |
| N11 | C9 | C13 | C8 | 173.8° | 179.9° |
| N11 | C9 | C13 | C17 | 177.2° | 180.0° |
| N11 | C9 | C8 | C7 | 176.6° | 180.0° |
| N11 | C9 | C8 | H8 | 3.3° | 0.0° |
| N11 | C9 | C13 | H13 | 2.8° | 0.0° |
| C9 | C13 | C17 | H13 | 180.0° | 180.0° |
| C13 | C9 | C8 | C7 | 3.3° | 0.1° |
| C9 | C13 | C17 | C18 | 2.1° | 0.0° |
| C13 | C9 | C8 | H8 | 176.7° | 180.0° |
| C9 | C13 | C17 | H17 | 177.9° | 179.9° |
| C13 | C9 | N11 | HN11 | 30.7° | 143.7° |
| C8 | C9 | C13 | C17 | 3.4° | 0.1° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | C18 | 1.9° | 0.0° |
| C9 | C8 | C7 | C6 | 178.6° | 180.0° |
| C8 | C9 | C13 | H13 | 176.6° | 179.9° |
| C8 | C9 | N11 | HN11 | 155.9° | 36.2° |
| C13 | C17 | C18 | H17 | 180.0° | 179.9° |
| C13 | C17 | C18 | C7 | 0.7° | 0.1° |
| C13 | C17 | C18 | N2 | 178.8° | 180.0° |
| C8 | C7 | C18 | C17 | 0.6° | 0.1° |
| C8 | C7 | C18 | C6 | 179.5° | 180.0° |
| C8 | C7 | C18 | N2 | 178.9° | 180.0° |
| C8 | C7 | C6 | N1 | 0.1° | 0.1° |
| C8 | C7 | C6 | N3 | 179.0° | 179.8° |
| C17 | C18 | C7 | N2 | 179.5° | 179.9° |
| C17 | C18 | C7 | C6 | 179.9° | 179.9° |
| C17 | C18 | N2 | C19 | 179.7° | 179.7° |
| C18 | C17 | C13 | H13 | 177.9° | 180.0° |
| C18 | C7 | C6 | N1 | 179.4° | 180.0° |
| C18 | C7 | C6 | N3 | 0.4° | 0.2° |
| C7 | C18 | N2 | C19 | 0.2° | 0.2° |
| C18 | C7 | C8 | H8 | 178.0° | 180.0° |
| C7 | C18 | C17 | H17 | 179.3° | 180.0° |
| C6 | C7 | C18 | N2 | 0.6° | 0.0° |
| C7 | C6 | N1 | N3 | 179.0° | 179.8° |
| C7 | C6 | N1 | C5 | 165.5° | 174.7° |
| C7 | C6 | N3 | C19 | 0.2° | 0.2° |
| C7 | C6 | N1 | HN1 | 14.5° | 5.3° |
| C6 | C7 | C8 | H8 | 1.4° | 0.0° |
| C18 | N2 | C19 | N3 | 0.5° | 0.2° |
| C18 | N2 | C19 | H19 | 179.5° | 179.8° |
| N2 | C18 | C17 | H17 | 1.2° | 0.1° |
| C6 | N1 | C5 | HN1 | 180.0° | 180.0° |
| N1 | C6 | N3 | C19 | 178.9° | 180.0° |
| C6 | N1 | C5 | C4 | 122.2° | 32.8° |
| C6 | N1 | C5 | C20 | 59.5° | 147.3° |
| C6 | N3 | C19 | N2 | 0.6° | 0.0° |
| N3 | C6 | N1 | C5 | 15.5° | 5.2° |
| N3 | C6 | N1 | HN1 | 164.5° | 174.9° |
| C6 | N3 | C19 | H19 | 179.4° | 180.0° |
| N2 | C19 | N3 | H19 | 180.0° | 180.0° |
| N1 | C5 | C4 | C20 | 178.4° | 179.9° |
| N1 | C5 | C4 | C3 | 178.6° | 180.0° |
| N1 | C5 | C20 | C21 | 179.4° | 180.0° |
| N1 | C5 | C4 | H4 | 1.4° | 0.2° |
| N1 | C5 | C20 | H20 | 0.6° | 0.1° |
| C5 | C4 | C3 | H4 | 180.0° | 179.8° |
| C5 | C4 | C3 | BRR1 | 179.4° | 180.0° |
| C5 | C4 | C3 | C22 | 0.2° | 0.1° |
| C4 | C5 | C20 | C21 | 0.9° | 0.1° |
| C4 | C5 | C20 | H20 | 179.1° | 180.0° |
| C4 | C5 | N1 | HN1 | 57.8° | 147.2° |
| C3 | C4 | C5 | C20 | 0.2° | 0.1° |
| C4 | C3 | BRR1 | C22 | 179.1° | 179.9° |
| C4 | C3 | C22 | C21 | 0.1° | 0.1° |
| C4 | C3 | C22 | H22 | 179.9° | 180.0° |
| C5 | C20 | C21 | H20 | 180.0° | 179.9° |
| C5 | C20 | C21 | C22 | 1.2° | 0.1° |
| C20 | C5 | C4 | H4 | 179.8° | 179.7° |
| C5 | C20 | C21 | H21 | 178.8° | 180.0° |
| C20 | C5 | N1 | HN1 | 120.5° | 32.7° |
| BRR1 | C3 | C22 | C21 | 179.1° | 180.0° |
| BRR1 | C3 | C4 | H4 | 0.6° | 0.2° |
| BRR1 | C3 | C22 | H22 | 0.9° | 0.2° |
| C3 | C22 | C21 | C20 | 0.8° | 0.1° |
| C3 | C22 | C21 | H22 | 180.0° | 179.8° |
| C22 | C3 | C4 | H4 | 179.8° | 179.7° |
| C3 | C22 | C21 | H21 | 179.2° | 179.9° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | H22 | 179.2° | 179.9° |
| C22 | C21 | C20 | H20 | 178.8° | 180.0° |
| H22 | C22 | C21 | H21 | 0.8° | 0.1° |
| H21 | C21 | C20 | H20 | 1.2° | 0.0° |
| H17 | C17 | C13 | H13 | 2.2° | 0.1° |
| H111 | C11 | C51 | H511 | 160.8° | 180.0° |
| H511 | C51 | C61 | H611 | 48.3° | 65.0° |
| H511 | C51 | C61 | H612 | 169.7° | 175.0° |
| H651 | C65 | H652 | H653 | 120.0° | 120.0° |
| H671 | C67 | H672 | H673 | 120.0° | 120.0° |
