35R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.43Å | Aromatic |
| C27 | C26 | sing | 1.53Å | 1.55Å | |
| C27 | N21 | sing | 1.47Å | 1.50Å | |
| C26 | O25 | sing | 1.43Å | 1.45Å | |
| C16 | N15 | sing | 1.38Å | 1.34Å | Aromatic |
| C16 | C29 | doub | 1.41Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.49Å | |
| C19 | C28 | doub | 1.37Å | 1.42Å | Aromatic |
| C20 | N21 | sing | 1.47Å | 1.51Å | |
| N21 | C23 | sing | 1.47Å | 1.49Å | |
| N15 | C14 | sing | 1.37Å | 1.35Å | Aromatic |
| C29 | C28 | sing | 1.40Å | 1.41Å | Aromatic |
| C29 | N30 | sing | 1.36Å | 1.34Å | Aromatic |
| O25 | C24 | sing | 1.43Å | 1.44Å | |
| C14 | N30 | doub | 1.31Å | 1.35Å | Aromatic |
| C14 | C13 | sing | 1.48Å | 1.42Å | |
| N12 | C13 | doub | 1.32Å | 1.35Å | Aromatic |
| N12 | N10 | sing | 1.40Å | 1.30Å | Aromatic |
| C23 | C24 | sing | 1.53Å | 1.55Å | |
| C13 | C8 | sing | 1.41Å | 1.40Å | Aromatic |
| N10 | C9 | sing | 1.36Å | 1.34Å | Aromatic |
| C8 | C9 | doub | 1.36Å | 1.39Å | Aromatic |
| C8 | N7 | sing | 1.41Å | 1.36Å | |
| N7 | C2 | sing | 1.35Å | 1.35Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C4 | N3 | sing | 1.47Å | 1.42Å | |
| C4 | C6 | sing | 1.53Å | 1.54Å | |
| C2 | O1 | doub | 1.22Å | 1.25Å | |
| C2 | N3 | sing | 1.35Å | 1.35Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| N7 | H7 | sing | 0.97Å | 1.00Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| N10 | H9 | sing | 0.97Å | 1.00Å | |
| N15 | H10 | sing | 0.97Å | 1.00Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| C28 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 118.7° | 119.7° |
| C17 | C18 | C19 | 120.7° | 120.4° |
| C18 | C17 | H11 | 120.7° | 120.2° |
| C17 | C18 | H12 | 119.6° | 119.8° |
| C17 | C16 | N15 | 132.1° | 134.0° |
| C17 | C16 | C29 | 121.2° | 119.8° |
| C16 | C17 | H11 | 120.6° | 120.1° |
| C18 | C19 | C20 | 120.1° | 119.7° |
| C18 | C19 | C28 | 119.0° | 120.7° |
| C19 | C18 | H12 | 119.6° | 119.8° |
| C26 | C27 | N21 | 112.2° | 109.3° |
| C27 | C26 | O25 | 112.0° | 109.3° |
| C27 | C26 | H20 | 108.8° | 109.5° |
| C27 | C26 | H21 | 108.8° | 109.5° |
| C26 | C27 | H22 | 108.8° | 109.5° |
| C26 | C27 | H23 | 108.8° | 109.5° |
| C27 | N21 | C20 | 111.7° | 111.0° |
| C27 | N21 | C23 | 110.4° | 110.8° |
| N21 | C27 | H22 | 108.8° | 109.5° |
| N21 | C27 | H23 | 108.8° | 109.5° |
| C26 | O25 | C24 | 112.9° | 113.7° |
| O25 | C26 | H20 | 108.9° | 109.5° |
| O25 | C26 | H21 | 108.9° | 109.5° |
| N15 | C16 | C29 | 106.7° | 106.2° |
| C16 | N15 | C14 | 108.3° | 107.2° |
| C16 | N15 | H10 | 125.8° | 126.4° |
| C16 | C29 | C28 | 120.8° | 119.4° |
| C16 | C29 | N30 | 108.8° | 107.2° |
| C20 | C19 | C28 | 120.8° | 119.6° |
| C19 | C20 | N21 | 119.2° | 109.5° |
| C19 | C20 | H13 | 107.0° | 109.5° |
| C19 | C20 | H14 | 107.0° | 109.5° |
| C19 | C28 | C29 | 119.6° | 119.9° |
| C19 | C28 | H24 | 120.2° | 120.1° |
| C20 | N21 | C23 | 112.1° | 111.0° |
| N21 | C20 | H13 | 107.0° | 109.4° |
| N21 | C20 | H14 | 107.0° | 109.5° |
| N21 | C23 | C24 | 111.2° | 109.3° |
| N21 | C23 | H16 | 109.0° | 109.5° |
| N21 | C23 | H17 | 109.1° | 109.6° |
| N15 | C14 | N30 | 109.4° | 109.8° |
| N15 | C14 | C13 | 125.6° | 125.1° |
| C14 | N15 | H10 | 125.9° | 126.4° |
| C28 | C29 | N30 | 130.5° | 133.4° |
| C29 | C28 | H24 | 120.2° | 120.0° |
| C29 | N30 | C14 | 106.9° | 109.6° |
| O25 | C24 | C23 | 110.5° | 109.3° |
| O25 | C24 | H18 | 109.2° | 109.5° |
| O25 | C24 | H19 | 109.2° | 109.5° |
| N30 | C14 | C13 | 125.1° | 125.1° |
| C14 | C13 | N12 | 123.5° | 126.0° |
| C14 | C13 | C8 | 128.7° | 126.0° |
| C13 | N12 | N10 | 108.8° | 108.3° |
| N12 | C13 | C8 | 107.8° | 108.0° |
| N12 | N10 | C9 | 111.3° | 108.1° |
| N12 | N10 | H9 | 124.4° | 125.9° |
| C24 | C23 | H16 | 109.0° | 109.5° |
| C24 | C23 | H17 | 109.1° | 109.5° |
| C23 | C24 | H18 | 109.2° | 109.5° |
| C23 | C24 | H19 | 109.2° | 109.5° |
| C13 | C8 | C9 | 105.2° | 107.8° |
| C13 | C8 | N7 | 125.3° | 126.2° |
| N10 | C9 | C8 | 107.0° | 107.8° |
| N10 | C9 | H8 | 126.5° | 126.1° |
| C9 | N10 | H9 | 124.4° | 125.9° |
| C9 | C8 | N7 | 129.6° | 126.0° |
| C8 | C9 | H8 | 126.5° | 126.1° |
| C8 | N7 | C2 | 128.4° | 120.0° |
| C8 | N7 | H7 | 115.8° | 119.9° |
| N7 | C2 | O1 | 122.8° | 120.0° |
| N7 | C2 | N3 | 115.5° | 120.0° |
| C2 | N7 | H7 | 115.8° | 120.0° |
| C4 | C5 | C6 | 59.9° | 60.0° |
| C5 | C4 | N3 | 117.3° | 117.5° |
| C5 | C4 | C6 | 59.9° | 60.0° |
| C5 | C4 | H2 | 116.2° | 117.5° |
| C4 | C5 | H3 | 120.0° | 117.5° |
| C4 | C5 | H4 | 120.0° | 117.5° |
| C5 | C6 | C4 | 60.2° | 60.0° |
| C6 | C5 | H3 | 120.0° | 117.5° |
| C6 | C5 | H4 | 120.0° | 117.5° |
| C5 | C6 | H5 | 120.0° | 117.5° |
| C5 | C6 | H6 | 120.0° | 117.5° |
| N3 | C4 | C6 | 115.0° | 117.5° |
| C4 | N3 | C2 | 124.2° | 120.0° |
| C4 | N3 | H1 | 117.9° | 119.9° |
| N3 | C4 | H2 | 118.6° | 115.6° |
| C6 | C4 | H2 | 116.3° | 117.5° |
| C4 | C6 | H5 | 120.0° | 117.5° |
| C4 | C6 | H6 | 120.0° | 117.5° |
| O1 | C2 | N3 | 121.7° | 120.0° |
| C2 | N3 | H1 | 117.9° | 120.1° |
| H3 | C5 | H4 | 109.5° | 115.6° |
| H5 | C6 | H6 | 109.4° | 115.6° |
| H13 | C20 | H14 | 109.5° | 109.4° |
| H16 | C23 | H17 | 109.5° | 109.5° |
| H18 | C24 | H19 | 109.5° | 109.5° |
| H20 | C26 | H21 | 109.5° | 109.6° |
| H22 | C27 | H23 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H11 | 180.0° | 180.0° |
| C17 | C18 | C19 | H12 | 180.0° | 180.0° |
| C18 | C17 | C16 | N15 | 179.8° | 179.9° |
| C18 | C17 | C16 | C29 | 0.5° | 0.0° |
| C17 | C18 | C19 | C20 | 179.0° | 180.0° |
| C17 | C18 | C19 | C28 | 1.1° | 0.0° |
| C16 | C17 | C18 | C19 | 1.0° | 0.0° |
| C17 | C16 | N15 | C29 | 179.4° | 180.0° |
| C17 | C16 | N15 | C14 | 179.7° | 180.0° |
| C17 | C16 | C29 | C28 | 0.1° | 0.0° |
| C17 | C16 | C29 | N30 | 179.9° | 180.0° |
| C17 | C16 | N15 | H10 | 0.3° | 0.1° |
| C16 | C17 | C18 | H12 | 179.0° | 180.0° |
| C18 | C19 | C20 | C28 | 177.9° | 180.0° |
| C18 | C19 | C20 | N21 | 69.5° | 90.0° |
| C18 | C19 | C28 | C29 | 0.7° | 0.0° |
| C19 | C18 | C17 | H11 | 179.0° | 180.0° |
| C18 | C19 | C20 | H13 | 51.8° | 150.0° |
| C18 | C19 | C20 | H14 | 169.1° | 30.0° |
| C18 | C19 | C28 | H24 | 179.4° | 180.0° |
| C26 | C27 | N21 | H22 | 120.4° | 119.9° |
| C26 | C27 | N21 | H23 | 120.4° | 120.0° |
| C27 | C26 | O25 | H20 | 120.4° | 119.9° |
| C27 | C26 | O25 | H21 | 120.4° | 120.0° |
| C26 | C27 | N21 | C20 | 176.5° | 177.6° |
| C26 | C27 | N21 | C23 | 51.1° | 58.6° |
| C27 | C26 | O25 | C24 | 54.9° | 58.7° |
| C27 | C26 | H20 | H21 | 118.8° | 120.1° |
| C26 | C27 | H22 | H23 | 118.7° | 120.1° |
| N21 | C27 | C26 | O25 | 51.1° | 56.9° |
| C27 | N21 | C20 | C19 | 150.8° | 66.4° |
| C27 | N21 | C20 | C23 | 124.5° | 123.7° |
| C27 | N21 | C23 | C24 | 54.3° | 58.6° |
| C27 | N21 | C20 | H13 | 29.4° | 53.7° |
| C27 | N21 | C20 | H14 | 87.8° | 173.6° |
| C27 | N21 | C23 | H16 | 65.9° | 61.3° |
| C27 | N21 | C23 | H17 | 174.6° | 178.6° |
| N21 | C27 | C26 | H20 | 69.3° | 176.8° |
| N21 | C27 | C26 | H21 | 171.5° | 63.1° |
| N21 | C27 | H22 | H23 | 118.8° | 120.1° |
| C26 | O25 | C24 | C23 | 58.0° | 58.7° |
| C26 | O25 | C24 | H18 | 62.2° | 178.6° |
| C26 | O25 | C24 | H19 | 178.1° | 61.3° |
| O25 | C26 | H20 | H21 | 118.9° | 120.1° |
| O25 | C26 | C27 | H22 | 69.4° | 176.8° |
| O25 | C26 | C27 | H23 | 171.5° | 63.1° |
| C16 | N15 | C14 | H10 | 180.0° | 180.0° |
| N15 | C16 | C29 | C28 | 179.6° | 180.0° |
| N15 | C16 | C29 | N30 | 0.6° | 0.0° |
| C16 | N15 | C14 | N30 | 0.1° | 0.0° |
| C16 | N15 | C14 | C13 | 179.0° | 179.7° |
| N15 | C16 | C17 | H11 | 0.1° | 0.0° |
| C16 | C29 | C28 | C19 | 0.2° | 0.0° |
| C29 | C16 | N15 | C14 | 0.3° | 0.0° |
| C16 | C29 | C28 | N30 | 179.8° | 180.0° |
| C16 | C29 | N30 | C14 | 0.6° | 0.0° |
| C29 | C16 | N15 | H10 | 179.7° | 180.0° |
| C29 | C16 | C17 | H11 | 179.5° | 180.0° |
| C16 | C29 | C28 | H24 | 179.8° | 180.0° |
| C19 | C20 | N21 | H13 | 121.4° | 120.0° |
| C19 | C20 | N21 | H14 | 121.4° | 120.0° |
| C19 | C20 | N21 | C23 | 84.7° | 170.0° |
| C20 | C19 | C28 | C29 | 178.6° | 180.0° |
| C20 | C19 | C18 | H12 | 1.0° | 0.0° |
| C19 | C20 | H13 | H14 | 115.6° | 120.0° |
| C20 | C19 | C28 | H24 | 1.4° | 0.0° |
| C28 | C19 | C20 | N21 | 112.6° | 90.0° |
| C19 | C28 | C29 | H24 | 180.0° | 180.0° |
| C19 | C28 | C29 | N30 | 180.0° | 180.0° |
| C28 | C19 | C18 | H12 | 178.9° | 180.0° |
| C28 | C19 | C20 | H13 | 126.1° | 30.0° |
| C28 | C19 | C20 | H14 | 8.8° | 150.0° |
| C20 | N21 | C23 | C24 | 179.6° | 177.6° |
| N21 | C20 | H13 | H14 | 115.6° | 120.0° |
| C20 | N21 | C23 | H16 | 59.3° | 62.5° |
| C20 | N21 | C23 | H17 | 60.2° | 57.6° |
| C20 | N21 | C27 | H22 | 56.1° | 57.6° |
| C20 | N21 | C27 | H23 | 63.1° | 62.5° |
| N21 | C23 | C24 | O25 | 57.7° | 56.8° |
| N21 | C23 | C24 | H16 | 120.2° | 119.9° |
| N21 | C23 | C24 | H17 | 120.3° | 120.0° |
| C23 | N21 | C20 | H13 | 153.9° | 70.0° |
| C23 | N21 | C20 | H14 | 36.7° | 49.9° |
| N21 | C23 | H16 | H17 | 119.2° | 120.2° |
| N21 | C23 | C24 | H18 | 62.4° | 176.7° |
| N21 | C23 | C24 | H19 | 177.9° | 63.1° |
| C23 | N21 | C27 | H22 | 69.4° | 178.5° |
| C23 | N21 | C27 | H23 | 171.5° | 61.4° |
| N15 | C14 | N30 | C29 | 0.5° | 0.0° |
| N15 | C14 | N30 | C13 | 178.9° | 179.7° |
| N15 | C14 | C13 | N12 | 0.0° | 0.3° |
| N15 | C14 | C13 | C8 | 177.8° | 179.7° |
| C28 | C29 | N30 | C14 | 179.6° | 180.0° |
| C29 | N30 | C14 | C13 | 179.3° | 179.7° |
| N30 | C29 | C28 | H24 | 0.1° | 0.0° |
| O25 | C24 | C23 | H18 | 120.2° | 119.9° |
| O25 | C24 | C23 | H19 | 120.1° | 120.0° |
| O25 | C24 | C23 | H16 | 62.5° | 63.1° |
| O25 | C24 | C23 | H17 | 178.0° | 176.8° |
| O25 | C24 | H18 | H19 | 119.5° | 120.1° |
| C24 | O25 | C26 | H20 | 65.5° | 178.5° |
| C24 | O25 | C26 | H21 | 175.2° | 61.3° |
| N30 | C14 | C13 | N12 | 178.7° | 180.0° |
| N30 | C14 | C13 | C8 | 0.9° | 0.6° |
| N30 | C14 | N15 | H10 | 179.9° | 180.0° |
| C14 | C13 | N12 | C8 | 178.2° | 179.5° |
| C14 | C13 | N12 | N10 | 179.0° | 180.0° |
| C14 | C13 | C8 | C9 | 179.2° | 180.0° |
| C14 | C13 | C8 | N7 | 1.5° | 0.3° |
| C13 | C14 | N15 | H10 | 1.0° | 0.2° |
| C13 | N12 | N10 | C9 | 0.2° | 0.3° |
| N12 | C13 | C8 | C9 | 1.1° | 0.5° |
| N12 | C13 | C8 | N7 | 179.6° | 179.8° |
| C13 | N12 | N10 | H9 | 179.8° | 179.8° |
| N10 | N12 | C13 | C8 | 0.8° | 0.5° |
| N12 | N10 | C9 | H9 | 180.0° | 179.9° |
| N12 | N10 | C9 | C8 | 0.5° | 0.0° |
| N12 | N10 | C9 | H8 | 179.5° | 179.9° |
| C24 | C23 | H16 | H17 | 119.2° | 120.1° |
| C23 | C24 | H18 | H19 | 119.6° | 120.1° |
| C13 | C8 | C9 | N10 | 0.9° | 0.3° |
| C13 | C8 | C9 | N7 | 179.2° | 179.7° |
| C13 | C8 | N7 | C2 | 177.5° | 179.7° |
| C13 | C8 | N7 | H7 | 2.5° | 0.3° |
| C13 | C8 | C9 | H8 | 179.0° | 179.8° |
| N10 | C9 | C8 | H8 | 180.0° | 179.9° |
| N10 | C9 | C8 | N7 | 179.8° | 180.0° |
| C9 | C8 | N7 | C2 | 3.4° | 0.1° |
| C9 | C8 | N7 | H7 | 176.7° | 179.9° |
| C8 | C9 | N10 | H9 | 179.5° | 179.9° |
| C8 | N7 | C2 | H7 | 180.0° | 180.0° |
| C8 | N7 | C2 | O1 | 2.9° | 0.0° |
| C8 | N7 | C2 | N3 | 177.6° | 179.7° |
| N7 | C8 | C9 | H8 | 0.2° | 0.2° |
| N7 | C2 | N3 | C4 | 21.3° | 179.7° |
| N7 | C2 | O1 | N3 | 179.4° | 179.7° |
| N7 | C2 | N3 | H1 | 158.7° | 0.3° |
| C4 | C5 | C6 | H3 | 109.4° | 107.5° |
| C4 | C5 | C6 | H4 | 109.5° | 107.4° |
| C5 | C4 | N3 | C6 | 67.6° | 68.6° |
| C5 | C4 | N3 | H2 | 148.1° | 145.6° |
| C5 | C4 | C6 | H2 | 106.5° | 107.5° |
| C5 | C4 | N3 | C2 | 83.9° | 136.4° |
| C5 | C4 | N3 | H1 | 96.1° | 43.7° |
| C4 | C5 | H3 | H4 | 144.8° | 145.7° |
| C4 | C5 | C6 | H5 | 109.5° | 107.5° |
| C4 | C5 | C6 | H6 | 109.5° | 107.5° |
| C6 | C5 | H3 | H4 | 144.8° | 145.7° |
| C5 | C6 | H5 | H6 | 144.7° | 145.7° |
| N3 | C4 | C6 | H2 | 145.2° | 145.0° |
| C4 | N3 | C2 | O1 | 159.2° | 0.0° |
| C4 | N3 | C2 | H1 | 180.0° | 180.0° |
| N3 | C4 | C5 | H3 | 4.9° | 0.1° |
| N3 | C4 | C5 | H4 | 146.0° | 145.0° |
| N3 | C4 | C6 | H5 | 1.2° | 145.1° |
| N3 | C4 | C6 | H6 | 142.1° | 0.0° |
| C6 | C4 | N3 | C2 | 151.5° | 155.0° |
| C6 | C4 | N3 | H1 | 28.5° | 25.0° |
| C4 | C6 | H5 | H6 | 144.6° | 145.7° |
| O1 | C2 | N3 | H1 | 20.7° | 180.0° |
| O1 | C2 | N7 | H7 | 177.1° | 180.0° |
| C2 | N3 | C4 | H2 | 64.1° | 9.3° |
| N3 | C2 | N7 | H7 | 2.4° | 0.3° |
| H1 | N3 | C4 | H2 | 115.8° | 170.7° |
| H2 | C4 | C5 | H3 | 144.0° | 145.0° |
| H2 | C4 | C5 | H4 | 2.8° | 0.0° |
| H2 | C4 | C6 | H5 | 144.0° | 0.0° |
| H2 | C4 | C6 | H6 | 3.1° | 145.0° |
| H3 | C5 | C6 | H5 | 0.1° | 145.0° |
| H3 | C5 | C6 | H6 | 141.1° | 0.0° |
| H4 | C5 | C6 | H5 | 141.0° | 0.0° |
| H4 | C5 | C6 | H6 | 0.0° | 145.0° |
| H8 | C9 | N10 | H9 | 0.5° | 0.0° |
| H11 | C17 | C18 | H12 | 1.0° | 0.0° |
| H16 | C23 | C24 | H18 | 177.3° | 56.8° |
| H16 | C23 | C24 | H19 | 57.6° | 177.0° |
| H17 | C23 | C24 | H18 | 57.9° | 63.2° |
| H17 | C23 | C24 | H19 | 61.8° | 56.9° |
| H20 | C26 | C27 | H22 | 170.3° | 63.3° |
| H20 | C26 | C27 | H23 | 51.1° | 56.8° |
| H21 | C26 | C27 | H22 | 51.0° | 56.8° |
| H21 | C26 | C27 | H23 | 68.1° | 177.0° |
