2RR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N28 | C25 | sing | 1.39Å | 1.39Å | |
| C25 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.37Å | 1.38Å | Aromatic |
| C26 | C27 | doub | 1.37Å | 1.38Å | Aromatic |
| C23 | C22 | doub | 1.40Å | 1.40Å | Aromatic |
| C27 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.47Å | 1.45Å | |
| C21 | O21 | doub | 1.21Å | 1.23Å | |
| C21 | C20 | sing | 1.51Å | 1.50Å | |
| O12 | N11 | sing | 1.21Å | 1.34Å | Aromatic |
| O12 | N13 | sing | 1.21Å | 1.36Å | Aromatic |
| N11 | C10 | doub | 1.32Å | 1.31Å | Aromatic |
| C20 | N1 | sing | 1.46Å | 1.48Å | |
| N13 | C14 | doub | 1.31Å | 1.31Å | Aromatic |
| C10 | C14 | sing | 1.48Å | 1.40Å | Aromatic |
| C10 | C2 | sing | 1.48Å | 1.46Å | |
| N1 | C2 | sing | 1.37Å | 1.39Å | Aromatic |
| N1 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | N15 | sing | 1.39Å | 1.41Å | |
| C2 | N3 | doub | 1.31Å | 1.33Å | Aromatic |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.47Å | 1.47Å | |
| C9 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C4 | sing | 1.41Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| N15 | C16 | sing | 1.46Å | 1.47Å | |
| C18 | N19 | trip | 1.14Å | 1.14Å | |
| N3 | C4 | sing | 1.35Å | 1.36Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.37Å | 1.38Å | Aromatic |
| C20 | H1 | sing | 1.09Å | 1.10Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C26 | H3 | sing | 1.08Å | 1.08Å | |
| C27 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C23 | H6 | sing | 1.08Å | 1.08Å | |
| N28 | H7 | sing | 0.97Å | 1.00Å | |
| N28 | H8 | sing | 0.97Å | 1.00Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| N15 | H13 | sing | 0.97Å | 1.00Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N28 | C25 | C24 | 119.4° | 119.9° |
| N28 | C25 | C26 | 119.2° | 119.9° |
| C25 | N28 | H7 | 109.5° | 120.0° |
| C25 | N28 | H8 | 109.5° | 120.0° |
| C24 | C25 | C26 | 121.4° | 120.2° |
| C25 | C24 | C23 | 118.9° | 120.1° |
| C25 | C24 | H5 | 120.5° | 120.0° |
| C25 | C26 | C27 | 119.0° | 120.1° |
| C25 | C26 | H3 | 120.5° | 120.0° |
| C24 | C23 | C22 | 120.3° | 119.9° |
| C23 | C24 | H5 | 120.5° | 119.9° |
| C24 | C23 | H6 | 119.9° | 120.1° |
| C26 | C27 | C22 | 120.2° | 119.9° |
| C27 | C26 | H3 | 120.5° | 119.9° |
| C26 | C27 | H4 | 119.9° | 120.0° |
| C23 | C22 | C27 | 120.2° | 119.8° |
| C23 | C22 | C21 | 119.8° | 120.1° |
| C22 | C23 | H6 | 119.9° | 120.0° |
| C27 | C22 | C21 | 120.0° | 120.1° |
| C22 | C27 | H4 | 119.9° | 120.1° |
| C22 | C21 | O21 | 121.5° | 120.0° |
| C22 | C21 | C20 | 119.0° | 120.0° |
| O21 | C21 | C20 | 119.0° | 120.0° |
| C21 | C20 | N1 | 110.0° | 109.5° |
| C21 | C20 | H1 | 109.3° | 109.5° |
| C21 | C20 | H2 | 109.4° | 109.5° |
| N11 | O12 | N13 | 111.4° | 116.2° |
| O12 | N11 | C10 | 105.9° | 109.3° |
| O12 | N13 | C14 | 105.6° | 109.5° |
| N11 | C10 | C14 | 108.6° | 102.5° |
| N11 | C10 | C2 | 125.7° | 128.7° |
| C20 | N1 | C2 | 126.1° | 126.4° |
| C20 | N1 | C9 | 126.1° | 126.4° |
| N1 | C20 | H1 | 109.4° | 109.4° |
| N1 | C20 | H2 | 109.3° | 109.5° |
| N13 | C14 | C10 | 108.5° | 102.5° |
| N13 | C14 | N15 | 122.0° | 128.8° |
| C14 | C10 | C2 | 125.7° | 128.8° |
| C10 | C14 | N15 | 122.3° | 128.7° |
| C10 | C2 | N1 | 121.1° | 125.1° |
| C10 | C2 | N3 | 128.7° | 125.1° |
| C2 | N1 | C9 | 107.5° | 107.2° |
| N1 | C2 | N3 | 110.2° | 109.8° |
| N1 | C9 | C8 | 129.9° | 134.0° |
| N1 | C9 | C4 | 104.7° | 106.2° |
| C14 | N15 | C16 | 114.8° | 120.0° |
| C14 | N15 | H13 | 108.1° | 120.0° |
| C2 | N3 | C4 | 106.2° | 109.7° |
| C16 | C17 | C18 | 109.7° | 109.4° |
| C17 | C16 | N15 | 109.8° | 109.4° |
| C17 | C16 | H14 | 109.4° | 109.5° |
| C17 | C16 | H15 | 109.4° | 109.5° |
| C16 | C17 | H16 | 109.4° | 109.5° |
| C16 | C17 | H17 | 109.4° | 109.5° |
| C17 | C18 | N19 | 179.6° | 180.0° |
| C18 | C17 | H16 | 109.4° | 109.5° |
| C18 | C17 | H17 | 109.4° | 109.4° |
| C8 | C9 | C4 | 125.3° | 119.8° |
| C9 | C8 | C7 | 115.1° | 119.7° |
| C9 | C8 | H10 | 122.5° | 120.2° |
| C9 | C4 | N3 | 111.3° | 107.2° |
| C9 | C4 | C5 | 118.6° | 119.4° |
| C8 | C7 | C6 | 121.2° | 120.4° |
| C7 | C8 | H10 | 122.4° | 120.1° |
| C8 | C7 | H12 | 119.4° | 119.8° |
| C16 | N15 | H13 | 108.1° | 120.0° |
| N15 | C16 | H14 | 109.4° | 109.5° |
| N15 | C16 | H15 | 109.4° | 109.4° |
| N3 | C4 | C5 | 130.0° | 133.4° |
| C4 | C5 | C6 | 117.5° | 119.9° |
| C4 | C5 | H9 | 121.3° | 120.1° |
| C7 | C6 | C5 | 122.2° | 120.7° |
| C7 | C6 | H11 | 118.9° | 119.6° |
| C6 | C7 | H12 | 119.4° | 119.8° |
| C6 | C5 | H9 | 121.2° | 120.1° |
| C5 | C6 | H11 | 118.9° | 119.7° |
| H1 | C20 | H2 | 109.4° | 109.5° |
| H7 | N28 | H8 | 109.5° | 120.0° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H16 | C17 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N28 | C25 | C24 | C26 | 180.0° | 179.7° |
| N28 | C25 | C24 | C23 | 180.0° | 179.7° |
| N28 | C25 | C26 | C27 | 180.0° | 179.8° |
| N28 | C25 | C26 | H3 | 0.0° | 0.3° |
| N28 | C25 | C24 | H5 | 0.0° | 0.3° |
| C25 | N28 | H7 | H8 | 120.0° | 179.9° |
| C25 | C24 | C23 | H5 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.0° | 0.1° |
| C25 | C24 | C23 | C22 | 0.1° | 0.0° |
| C24 | C25 | C26 | H3 | 180.0° | 180.0° |
| C25 | C24 | C23 | H6 | 179.9° | 179.9° |
| C24 | C25 | N28 | H7 | 180.0° | 0.0° |
| C24 | C25 | N28 | H8 | 60.0° | 180.0° |
| C26 | C25 | C24 | C23 | 0.0° | 0.1° |
| C25 | C26 | C27 | H3 | 180.0° | 179.9° |
| C25 | C26 | C27 | C22 | 0.0° | 0.0° |
| C25 | C26 | C27 | H4 | 180.0° | 179.9° |
| C26 | C25 | C24 | H5 | 180.0° | 180.0° |
| C26 | C25 | N28 | H7 | 0.0° | 179.6° |
| C26 | C25 | N28 | H8 | 120.0° | 0.3° |
| C24 | C23 | C22 | H6 | 180.0° | 179.9° |
| C24 | C23 | C22 | C27 | 0.2° | 0.1° |
| C24 | C23 | C22 | C21 | 179.9° | 180.0° |
| C26 | C27 | C22 | C23 | 0.2° | 0.0° |
| C26 | C27 | C22 | H4 | 180.0° | 180.0° |
| C26 | C27 | C22 | C21 | 179.8° | 180.0° |
| C23 | C22 | C27 | C21 | 179.7° | 180.0° |
| C23 | C22 | C21 | O21 | 0.3° | 180.0° |
| C23 | C22 | C21 | C20 | 171.9° | 0.1° |
| C23 | C22 | C27 | H4 | 179.8° | 180.0° |
| C22 | C23 | C24 | H5 | 179.9° | 180.0° |
| C27 | C22 | C21 | O21 | 179.9° | 0.1° |
| C27 | C22 | C21 | C20 | 8.4° | 180.0° |
| C22 | C27 | C26 | H3 | 180.0° | 180.0° |
| C27 | C22 | C23 | H6 | 179.8° | 180.0° |
| C22 | C21 | O21 | C20 | 171.7° | 179.9° |
| C22 | C21 | C20 | N1 | 175.6° | 180.0° |
| C22 | C21 | C20 | H1 | 55.5° | 60.1° |
| C22 | C21 | C20 | H2 | 64.4° | 59.9° |
| C21 | C22 | C27 | H4 | 0.2° | 0.0° |
| C21 | C22 | C23 | H6 | 0.2° | 0.1° |
| O21 | C21 | C20 | N1 | 12.6° | 0.1° |
| O21 | C21 | C20 | H1 | 132.7° | 120.0° |
| O21 | C21 | C20 | H2 | 107.5° | 120.0° |
| C21 | C20 | N1 | H1 | 120.1° | 120.0° |
| C21 | C20 | N1 | H2 | 120.1° | 120.1° |
| C21 | C20 | N1 | C2 | 82.3° | 90.0° |
| C21 | C20 | N1 | C9 | 104.7° | 90.0° |
| C21 | C20 | H1 | H2 | 119.8° | 120.0° |
| N11 | O12 | N13 | C14 | 0.8° | 0.2° |
| O12 | N11 | C10 | C14 | 0.5° | 0.2° |
| O12 | N11 | C10 | C2 | 179.9° | 179.8° |
| N13 | O12 | N11 | C10 | 0.2° | 0.0° |
| O12 | N13 | C14 | C10 | 1.1° | 0.3° |
| O12 | N13 | C14 | N15 | 152.1° | 180.0° |
| N11 | C10 | C14 | N13 | 1.0° | 0.3° |
| N11 | C10 | C14 | C2 | 179.4° | 180.0° |
| N11 | C10 | C2 | N1 | 0.1° | 0.3° |
| N11 | C10 | C14 | N15 | 152.0° | 180.0° |
| N11 | C10 | C2 | N3 | 179.9° | 179.9° |
| C20 | N1 | C2 | C10 | 5.8° | 0.3° |
| C20 | N1 | C2 | C9 | 174.1° | 180.0° |
| C20 | N1 | C2 | N3 | 174.3° | 180.0° |
| C20 | N1 | C9 | C8 | 6.0° | 0.0° |
| C20 | N1 | C9 | C4 | 174.3° | 180.0° |
| N1 | C20 | H1 | H2 | 119.8° | 120.0° |
| N13 | C14 | C10 | N15 | 150.9° | 179.7° |
| N13 | C14 | C10 | C2 | 179.5° | 179.7° |
| N13 | C14 | N15 | C16 | 25.1° | 0.0° |
| N13 | C14 | N15 | H13 | 95.8° | 179.9° |
| C14 | C10 | C2 | N1 | 179.5° | 179.7° |
| C14 | C10 | C2 | N3 | 0.6° | 0.1° |
| C10 | C14 | N15 | C16 | 172.1° | 179.7° |
| C10 | C14 | N15 | H13 | 51.3° | 0.3° |
| C10 | C2 | N1 | N3 | 179.9° | 179.7° |
| C10 | C2 | N1 | C9 | 179.9° | 179.7° |
| C2 | C10 | C14 | N15 | 28.6° | 0.0° |
| C10 | C2 | N3 | C4 | 180.0° | 179.7° |
| C2 | N1 | C9 | C8 | 179.9° | 180.0° |
| C2 | N1 | C9 | C4 | 0.2° | 0.0° |
| N1 | C2 | N3 | C4 | 0.1° | 0.0° |
| C2 | N1 | C20 | H1 | 157.7° | 30.0° |
| C2 | N1 | C20 | H2 | 37.8° | 149.9° |
| C9 | N1 | C2 | N3 | 0.2° | 0.0° |
| N1 | C9 | C8 | C4 | 179.6° | 180.0° |
| N1 | C9 | C8 | C7 | 179.8° | 179.9° |
| N1 | C9 | C4 | N3 | 0.2° | 0.0° |
| N1 | C9 | C4 | C5 | 179.9° | 180.0° |
| C9 | N1 | C20 | H1 | 15.4° | 150.0° |
| C9 | N1 | C20 | H2 | 135.2° | 30.0° |
| N1 | C9 | C8 | H10 | 0.2° | 0.0° |
| C14 | N15 | C16 | C17 | 97.6° | 180.0° |
| C14 | N15 | C16 | H13 | 120.8° | 180.0° |
| C14 | N15 | C16 | H14 | 22.4° | 60.0° |
| C14 | N15 | C16 | H15 | 142.3° | 60.0° |
| C2 | N3 | C4 | C9 | 0.1° | 0.0° |
| C2 | N3 | C4 | C5 | 180.0° | 180.0° |
| C16 | C17 | C18 | H16 | 120.0° | 120.0° |
| C16 | C17 | C18 | H17 | 120.0° | 119.9° |
| C17 | C16 | N15 | H14 | 120.0° | 120.0° |
| C17 | C16 | N15 | H15 | 120.0° | 120.0° |
| C16 | C17 | C18 | N19 | 38.5° | 139.5° |
| C17 | C16 | N15 | H13 | 23.2° | 0.0° |
| C17 | C16 | H14 | H15 | 119.9° | 120.1° |
| C16 | C17 | H16 | H17 | 119.9° | 120.1° |
| C18 | C17 | C16 | N15 | 53.9° | 180.0° |
| C18 | C17 | C16 | H14 | 174.0° | 60.1° |
| C18 | C17 | C16 | H15 | 66.1° | 60.0° |
| C18 | C17 | H16 | H17 | 119.9° | 120.0° |
| C9 | C8 | C7 | H10 | 180.0° | 180.0° |
| C8 | C9 | C4 | N3 | 179.9° | 180.0° |
| C8 | C9 | C4 | C5 | 0.1° | 0.0° |
| C9 | C8 | C7 | C6 | 0.1° | 0.1° |
| C9 | C8 | C7 | H12 | 180.0° | 180.0° |
| C4 | C9 | C8 | C7 | 0.1° | 0.0° |
| C9 | C4 | N3 | C5 | 180.0° | 180.0° |
| C9 | C4 | C5 | C6 | 0.1° | 0.0° |
| C9 | C4 | C5 | H9 | 179.9° | 179.9° |
| C4 | C9 | C8 | H10 | 179.9° | 180.0° |
| C8 | C7 | C6 | H12 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.0° | 0.1° |
| C8 | C7 | C6 | H11 | 180.0° | 180.0° |
| N15 | C16 | H14 | H15 | 119.9° | 120.0° |
| N15 | C16 | C17 | H16 | 174.0° | 60.0° |
| N15 | C16 | C17 | H17 | 66.1° | 60.1° |
| N19 | C18 | C17 | H16 | 158.5° | 19.5° |
| N19 | C18 | C17 | H17 | 81.5° | 100.5° |
| N3 | C4 | C5 | C6 | 180.0° | 180.0° |
| N3 | C4 | C5 | H9 | 0.0° | 0.1° |
| C4 | C5 | C6 | C7 | 0.0° | 0.1° |
| C4 | C5 | C6 | H9 | 180.0° | 179.9° |
| C4 | C5 | C6 | H11 | 180.0° | 180.0° |
| C7 | C6 | C5 | H11 | 180.0° | 180.0° |
| C7 | C6 | C5 | H9 | 180.0° | 180.0° |
| C6 | C7 | C8 | H10 | 179.9° | 180.0° |
| C5 | C6 | C7 | H12 | 180.0° | 180.0° |
| H3 | C26 | C27 | H4 | 0.0° | 0.0° |
| H5 | C24 | C23 | H6 | 0.1° | 0.1° |
| H9 | C5 | C6 | H11 | 0.0° | 0.1° |
| H10 | C8 | C7 | H12 | 0.0° | 0.0° |
| H11 | C6 | C7 | H12 | 0.0° | 0.0° |
| H13 | N15 | C16 | H14 | 143.2° | 120.0° |
| H13 | N15 | C16 | H15 | 96.9° | 120.0° |
| H14 | C16 | C17 | H16 | 66.0° | 60.0° |
| H14 | C16 | C17 | H17 | 54.0° | 179.9° |
| H15 | C16 | C17 | H16 | 54.0° | 180.0° |
| H15 | C16 | C17 | H17 | 173.9° | 59.9° |
