2C1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | N22 | sing | 1.47Å | 1.46Å | |
| O21 | C14 | doub | 1.22Å | 1.21Å | |
| C14 | N22 | sing | 1.35Å | 1.35Å | |
| C14 | N12 | sing | 1.35Å | 1.36Å | |
| N12 | C7 | sing | 1.39Å | 1.39Å | |
| N9 | C7 | doub | 1.32Å | 1.31Å | Aromatic |
| N9 | C6 | sing | 1.32Å | 1.31Å | Aromatic |
| C7 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| N11 | C6 | sing | 1.39Å | 1.39Å | |
| N11 | C5 | sing | 1.35Å | 1.34Å | |
| C6 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| S4 | C10 | sing | 1.76Å | 1.74Å | Aromatic |
| S4 | C2 | sing | 1.76Å | 1.73Å | Aromatic |
| N3 | C5 | sing | 1.35Å | 1.35Å | |
| N3 | S1 | sing | 1.66Å | 1.65Å | |
| C23 | C27 | sing | 1.53Å | 1.53Å | |
| C23 | C10 | sing | 1.51Å | 1.49Å | |
| O26 | C27 | sing | 1.43Å | 1.42Å | |
| O26 | C29 | sing | 1.43Å | 1.43Å | |
| C5 | O20 | doub | 1.22Å | 1.22Å | |
| O17 | S1 | doub | 1.42Å | 1.40Å | |
| C10 | C13 | doub | 1.33Å | 1.33Å | Aromatic |
| C15 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | BR1 | sing | 1.89Å | 1.92Å | |
| S1 | C2 | sing | 1.76Å | 1.74Å | |
| S1 | O18 | doub | 1.42Å | 1.40Å | |
| C2 | C8 | doub | 1.33Å | 1.33Å | Aromatic |
| C13 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C25 | sing | 1.51Å | 1.51Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| N12 | H3 | sing | 0.97Å | 1.00Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C28 | H5 | sing | 1.09Å | 1.10Å | |
| C28 | H6 | sing | 1.09Å | 1.10Å | |
| C28 | H7 | sing | 1.09Å | 1.10Å | |
| N11 | H8 | sing | 0.97Å | 1.00Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| N22 | H10 | sing | 0.97Å | 1.00Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| C29 | H19 | sing | 1.09Å | 1.10Å | |
| C29 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | N22 | C14 | 121.6° | 120.0° |
| N22 | C28 | H5 | 109.5° | 109.5° |
| N22 | C28 | H6 | 109.5° | 109.4° |
| N22 | C28 | H7 | 109.5° | 109.4° |
| C28 | N22 | H10 | 119.2° | 120.1° |
| O21 | C14 | N22 | 118.9° | 120.0° |
| O21 | C14 | N12 | 119.5° | 120.0° |
| N22 | C14 | N12 | 121.6° | 120.0° |
| C14 | N22 | H10 | 119.2° | 119.9° |
| C14 | N12 | C7 | 119.5° | 120.0° |
| C14 | N12 | H3 | 120.2° | 120.0° |
| N12 | C7 | N9 | 118.1° | 119.6° |
| N12 | C7 | C16 | 121.5° | 119.7° |
| C7 | N12 | H3 | 120.3° | 120.0° |
| C7 | N9 | C6 | 122.6° | 121.6° |
| N9 | C7 | C16 | 120.3° | 120.7° |
| N9 | C6 | N11 | 114.5° | 119.7° |
| N9 | C6 | C15 | 120.5° | 120.7° |
| C7 | C16 | C19 | 120.0° | 119.2° |
| C7 | C16 | H9 | 120.0° | 120.3° |
| C6 | N11 | C5 | 124.3° | 120.0° |
| N11 | C6 | C15 | 124.9° | 119.7° |
| C6 | N11 | H8 | 117.9° | 120.0° |
| N11 | C5 | N3 | 116.4° | 120.0° |
| N11 | C5 | O20 | 120.9° | 120.0° |
| C5 | N11 | H8 | 117.9° | 120.0° |
| C6 | C15 | C19 | 119.3° | 119.3° |
| C6 | C15 | H4 | 120.3° | 120.4° |
| C16 | C19 | C15 | 117.2° | 118.6° |
| C16 | C19 | BR1 | 120.0° | 120.7° |
| C19 | C16 | H9 | 120.0° | 120.4° |
| C10 | S4 | C2 | 90.4° | 91.0° |
| S4 | C10 | C23 | 121.8° | 125.2° |
| S4 | C10 | C13 | 110.6° | 109.6° |
| S4 | C2 | S1 | 116.1° | 125.2° |
| S4 | C2 | C8 | 111.6° | 109.5° |
| C5 | N3 | S1 | 124.2° | 120.0° |
| N3 | C5 | O20 | 122.7° | 120.0° |
| C5 | N3 | H1 | 117.9° | 120.0° |
| N3 | S1 | O17 | 108.5° | 106.4° |
| N3 | S1 | C2 | 105.0° | 107.2° |
| N3 | S1 | O18 | 109.4° | 106.4° |
| S1 | N3 | H1 | 117.9° | 120.0° |
| C27 | C23 | C10 | 97.9° | 109.4° |
| C23 | C27 | O26 | 112.4° | 109.4° |
| C27 | C23 | H11 | 112.3° | 109.5° |
| C27 | C23 | H12 | 112.3° | 109.5° |
| C23 | C27 | H16 | 108.8° | 109.5° |
| C23 | C27 | H17 | 108.7° | 109.5° |
| C23 | C10 | C13 | 127.4° | 125.2° |
| C10 | C23 | H11 | 112.3° | 109.5° |
| C10 | C23 | H12 | 112.3° | 109.5° |
| C27 | O26 | C29 | 112.2° | 114.0° |
| O26 | C27 | H16 | 108.7° | 109.5° |
| O26 | C27 | H17 | 108.7° | 109.5° |
| O26 | C29 | H18 | 109.5° | 109.5° |
| O26 | C29 | H19 | 109.5° | 109.5° |
| O26 | C29 | H20 | 109.5° | 109.4° |
| O17 | S1 | C2 | 103.2° | 106.4° |
| O17 | S1 | O18 | 119.9° | 123.2° |
| C10 | C13 | C8 | 114.4° | 114.9° |
| C10 | C13 | C25 | 121.3° | 122.6° |
| C15 | C19 | BR1 | 122.8° | 120.7° |
| C19 | C15 | H4 | 120.3° | 120.4° |
| C2 | S1 | O18 | 109.7° | 106.4° |
| S1 | C2 | C8 | 132.3° | 125.2° |
| C2 | C8 | C13 | 113.0° | 115.0° |
| C2 | C8 | H2 | 123.5° | 122.5° |
| C8 | C13 | C25 | 124.3° | 122.5° |
| C13 | C8 | H2 | 123.5° | 122.6° |
| C13 | C25 | H13 | 109.5° | 109.5° |
| C13 | C25 | H14 | 109.5° | 109.5° |
| C13 | C25 | H15 | 109.5° | 109.4° |
| H5 | C28 | H6 | 109.5° | 109.5° |
| H5 | C28 | H7 | 109.5° | 109.5° |
| H6 | C28 | H7 | 109.5° | 109.5° |
| H11 | C23 | H12 | 109.5° | 109.5° |
| H13 | C25 | H14 | 109.5° | 109.5° |
| H13 | C25 | H15 | 109.4° | 109.5° |
| H14 | C25 | H15 | 109.5° | 109.4° |
| H16 | C27 | H17 | 109.5° | 109.5° |
| H18 | C29 | H19 | 109.5° | 109.5° |
| H18 | C29 | H20 | 109.5° | 109.5° |
| H19 | C29 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C28 | N22 | C14 | O21 | 0.2° | 0.0° |
| C28 | N22 | C14 | H10 | 180.0° | 180.0° |
| C28 | N22 | C14 | N12 | 179.4° | 180.0° |
| N22 | C28 | H5 | H6 | 120.0° | 120.0° |
| N22 | C28 | H5 | H7 | 120.0° | 119.9° |
| N22 | C28 | H6 | H7 | 120.0° | 119.9° |
| O21 | C14 | N22 | N12 | 179.6° | 180.0° |
| O21 | C14 | N12 | C7 | 179.5° | 5.2° |
| O21 | C14 | N12 | H3 | 0.5° | 174.9° |
| O21 | C14 | N22 | H10 | 179.8° | 180.0° |
| N22 | C14 | N12 | C7 | 0.9° | 174.9° |
| N22 | C14 | N12 | H3 | 179.1° | 5.1° |
| C14 | N22 | C28 | H5 | 180.0° | 60.0° |
| C14 | N22 | C28 | H6 | 60.0° | 60.0° |
| C14 | N22 | C28 | H7 | 60.0° | 180.0° |
| C14 | N12 | C7 | H3 | 180.0° | 180.0° |
| C14 | N12 | C7 | N9 | 8.8° | 5.4° |
| C14 | N12 | C7 | C16 | 170.2° | 174.5° |
| N12 | C14 | N22 | H10 | 0.6° | 0.0° |
| N12 | C7 | N9 | C16 | 179.0° | 180.0° |
| N12 | C7 | N9 | C6 | 179.5° | 180.0° |
| N12 | C7 | C16 | C19 | 179.4° | 180.0° |
| N12 | C7 | C16 | H9 | 0.6° | 0.0° |
| C7 | N9 | C6 | N11 | 178.7° | 179.7° |
| C7 | N9 | C6 | C15 | 2.3° | 0.0° |
| N9 | C7 | C16 | C19 | 0.4° | 0.0° |
| N9 | C7 | N12 | H3 | 171.2° | 174.6° |
| N9 | C7 | C16 | H9 | 179.6° | 180.0° |
| C6 | N9 | C7 | C16 | 1.5° | 0.0° |
| N9 | C6 | N11 | C15 | 176.3° | 179.7° |
| N9 | C6 | N11 | C5 | 157.8° | 5.1° |
| N9 | C6 | C15 | C19 | 1.9° | 0.0° |
| N9 | C6 | C15 | H4 | 178.1° | 180.0° |
| N9 | C6 | N11 | H8 | 22.2° | 174.9° |
| C7 | C16 | C19 | H9 | 180.0° | 180.0° |
| C7 | C16 | C19 | C15 | 0.2° | 0.0° |
| C7 | C16 | C19 | BR1 | 179.6° | 180.0° |
| C16 | C7 | N12 | H3 | 9.8° | 5.4° |
| C6 | N11 | C5 | H8 | 180.0° | 180.0° |
| C6 | N11 | C5 | N3 | 177.1° | 174.9° |
| C6 | N11 | C5 | O20 | 4.2° | 5.1° |
| N11 | C6 | C15 | C19 | 178.0° | 179.7° |
| N11 | C6 | C15 | H4 | 2.0° | 0.3° |
| C5 | N11 | C6 | C15 | 18.4° | 174.6° |
| N11 | C5 | N3 | O20 | 178.7° | 180.0° |
| N11 | C5 | N3 | S1 | 179.2° | 179.9° |
| N11 | C5 | N3 | H1 | 0.8° | 0.3° |
| C6 | C15 | C19 | C16 | 0.9° | 0.0° |
| C6 | C15 | C19 | H4 | 180.0° | 180.0° |
| C6 | C15 | C19 | BR1 | 179.6° | 180.0° |
| C15 | C6 | N11 | H8 | 161.6° | 5.4° |
| C16 | C19 | C15 | BR1 | 179.5° | 180.0° |
| C16 | C19 | C15 | H4 | 179.1° | 180.0° |
| S4 | C10 | C23 | C27 | 72.2° | 89.9° |
| S4 | C10 | C23 | C13 | 175.0° | 180.0° |
| C10 | S4 | C2 | S1 | 179.0° | 179.9° |
| C10 | S4 | C2 | C8 | 1.0° | 0.2° |
| S4 | C10 | C13 | C8 | 1.8° | 0.1° |
| S4 | C10 | C13 | C25 | 179.2° | 179.9° |
| S4 | C10 | C23 | H11 | 169.7° | 30.1° |
| S4 | C10 | C23 | H12 | 45.9° | 150.1° |
| S4 | C2 | S1 | N3 | 81.3° | 90.0° |
| C2 | S4 | C10 | C23 | 177.4° | 179.9° |
| S4 | C2 | S1 | O17 | 32.3° | 156.5° |
| C2 | S4 | C10 | C13 | 1.6° | 0.0° |
| S4 | C2 | S1 | C8 | 179.9° | 180.0° |
| S4 | C2 | S1 | O18 | 161.2° | 23.6° |
| S4 | C2 | C8 | C13 | 0.2° | 0.3° |
| S4 | C2 | C8 | H2 | 179.8° | 180.0° |
| C5 | N3 | S1 | H1 | 180.0° | 179.6° |
| C5 | N3 | S1 | O17 | 159.6° | 178.5° |
| C5 | N3 | S1 | C2 | 90.6° | 65.0° |
| C5 | N3 | S1 | O18 | 27.1° | 48.6° |
| N3 | C5 | N11 | H8 | 2.9° | 5.1° |
| S1 | N3 | C5 | O20 | 0.5° | 0.0° |
| N3 | S1 | O17 | C2 | 111.0° | 114.1° |
| N3 | S1 | O17 | O18 | 126.6° | 122.9° |
| N3 | S1 | C2 | O18 | 117.5° | 113.5° |
| N3 | S1 | C2 | C8 | 98.7° | 90.0° |
| C27 | C23 | C10 | H11 | 118.1° | 120.0° |
| C27 | C23 | C10 | H12 | 118.1° | 120.0° |
| C23 | C27 | O26 | H16 | 120.5° | 120.0° |
| C23 | C27 | O26 | H17 | 120.4° | 120.0° |
| C23 | C27 | O26 | C29 | 171.9° | 180.0° |
| C27 | C23 | C10 | C13 | 102.8° | 90.0° |
| C27 | C23 | H11 | H12 | 125.4° | 120.0° |
| C23 | C27 | H16 | H17 | 118.7° | 120.0° |
| C10 | C23 | C27 | O26 | 174.6° | 180.0° |
| C23 | C10 | C13 | C8 | 177.3° | 179.9° |
| C23 | C10 | C13 | C25 | 3.7° | 0.0° |
| C10 | C23 | H11 | H12 | 125.4° | 120.0° |
| C10 | C23 | C27 | H16 | 54.2° | 60.0° |
| C10 | C23 | C27 | H17 | 65.0° | 60.0° |
| O26 | C27 | C23 | H11 | 56.5° | 60.0° |
| O26 | C27 | C23 | H12 | 67.3° | 60.0° |
| O26 | C27 | H16 | H17 | 118.7° | 120.0° |
| C27 | O26 | C29 | H18 | 180.0° | 60.0° |
| C27 | O26 | C29 | H19 | 60.0° | 60.1° |
| C27 | O26 | C29 | H20 | 60.0° | 180.0° |
| C29 | O26 | C27 | H16 | 51.4° | 60.0° |
| C29 | O26 | C27 | H17 | 67.7° | 60.0° |
| O26 | C29 | H18 | H19 | 120.0° | 120.0° |
| O26 | C29 | H18 | H20 | 120.0° | 120.0° |
| O26 | C29 | H19 | H20 | 120.0° | 119.9° |
| O20 | C5 | N3 | H1 | 179.5° | 179.6° |
| O20 | C5 | N11 | H8 | 175.8° | 174.9° |
| O17 | S1 | C2 | O18 | 128.9° | 132.9° |
| O17 | S1 | C2 | C8 | 147.7° | 23.5° |
| O17 | S1 | N3 | H1 | 20.4° | 1.1° |
| C10 | C13 | C8 | C2 | 1.1° | 0.3° |
| C10 | C13 | C8 | C25 | 179.0° | 180.0° |
| C10 | C13 | C8 | H2 | 178.9° | 179.9° |
| C13 | C10 | C23 | H11 | 15.3° | 150.0° |
| C13 | C10 | C23 | H12 | 139.1° | 30.0° |
| C10 | C13 | C25 | H13 | 89.5° | 90.0° |
| C10 | C13 | C25 | H14 | 150.5° | 150.0° |
| C10 | C13 | C25 | H15 | 30.5° | 30.0° |
| C15 | C19 | C16 | H9 | 179.8° | 180.0° |
| BR1 | C19 | C15 | H4 | 0.3° | 0.0° |
| BR1 | C19 | C16 | H9 | 0.3° | 0.0° |
| S1 | C2 | C8 | C13 | 179.9° | 179.8° |
| C2 | S1 | N3 | H1 | 89.4° | 114.7° |
| S1 | C2 | C8 | H2 | 0.2° | 0.1° |
| O18 | S1 | C2 | C8 | 18.8° | 156.5° |
| O18 | S1 | N3 | H1 | 152.8° | 131.8° |
| C2 | C8 | C13 | H2 | 180.0° | 179.7° |
| C2 | C8 | C13 | C25 | 179.9° | 179.8° |
| C8 | C13 | C25 | H13 | 89.4° | 90.0° |
| C8 | C13 | C25 | H14 | 30.6° | 30.0° |
| C8 | C13 | C25 | H15 | 150.6° | 150.0° |
| C25 | C13 | C8 | H2 | 0.0° | 0.1° |
| C13 | C25 | H13 | H14 | 120.0° | 120.0° |
| C13 | C25 | H13 | H15 | 120.0° | 120.0° |
| C13 | C25 | H14 | H15 | 120.0° | 120.0° |
| H5 | C28 | H6 | H7 | 120.0° | 120.1° |
| H5 | C28 | N22 | H10 | 0.0° | 120.0° |
| H6 | C28 | N22 | H10 | 120.0° | 120.0° |
| H7 | C28 | N22 | H10 | 120.0° | 0.0° |
| H11 | C23 | C27 | H16 | 63.9° | 180.0° |
| H11 | C23 | C27 | H17 | 177.0° | 60.0° |
| H12 | C23 | C27 | H16 | 172.2° | 60.0° |
| H12 | C23 | C27 | H17 | 53.1° | 180.0° |
| H13 | C25 | H14 | H15 | 119.9° | 120.0° |
| H18 | C29 | H19 | H20 | 120.0° | 120.0° |
