X3R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O30 | C29 | doub | 1.22Å | 1.22Å | |
| O28 | C29 | sing | 1.34Å | 1.34Å | |
| O28 | C27 | sing | 1.46Å | 1.45Å | |
| C29 | N24 | sing | 1.34Å | 1.36Å | |
| C27 | C25 | sing | 1.54Å | 1.54Å | |
| N24 | C25 | sing | 1.47Å | 1.48Å | |
| N24 | C22 | sing | 1.41Å | 1.42Å | |
| C25 | C31 | sing | 1.53Å | 1.54Å | |
| C23 | C22 | doub | 1.36Å | 1.36Å | Aromatic |
| C23 | N19 | sing | 1.36Å | 1.37Å | Aromatic |
| C22 | N21 | sing | 1.35Å | 1.34Å | Aromatic |
| F32 | C31 | sing | 1.40Å | 1.40Å | |
| N19 | C18 | sing | 1.46Å | 1.45Å | |
| N19 | C20 | sing | 1.37Å | 1.39Å | Aromatic |
| C31 | F34 | sing | 1.40Å | 1.38Å | |
| C31 | F33 | sing | 1.40Å | 1.39Å | |
| N21 | C20 | doub | 1.30Å | 1.31Å | Aromatic |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | O16 | sing | 1.43Å | 1.43Å | |
| C20 | C3 | sing | 1.48Å | 1.50Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.43Å | Aromatic |
| O16 | C4 | sing | 1.35Å | 1.34Å | |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| N15 | C13 | sing | 1.35Å | 1.36Å | |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | N7 | sing | 1.39Å | 1.40Å | |
| O14 | C13 | doub | 1.21Å | 1.22Å | |
| C13 | C8 | sing | 1.51Å | 1.50Å | |
| N7 | C8 | sing | 1.46Å | 1.48Å | |
| C8 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| N7 | H10 | sing | 0.97Å | 1.00Å | |
| N15 | H11 | sing | 0.97Å | 1.00Å | |
| N15 | H12 | sing | 0.97Å | 1.00Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H26 | sing | 1.09Å | 1.10Å | |
| C27 | H18 | sing | 1.09Å | 1.10Å | |
| C27 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O30 | C29 | O28 | 121.8° | 123.1° |
| O30 | C29 | N24 | 124.7° | 123.1° |
| C29 | O28 | C27 | 108.6° | 109.4° |
| O28 | C29 | N24 | 113.4° | 113.9° |
| O28 | C27 | C25 | 103.1° | 104.0° |
| O28 | C27 | H18 | 111.1° | 110.5° |
| O28 | C27 | H19 | 111.0° | 110.6° |
| C29 | N24 | C25 | 107.7° | 108.9° |
| C29 | N24 | C22 | 128.3° | 125.6° |
| C27 | C25 | N24 | 103.3° | 103.8° |
| C27 | C25 | C31 | 111.8° | 110.6° |
| C27 | C25 | H26 | 109.6° | 110.7° |
| C25 | C27 | H18 | 111.0° | 110.6° |
| C25 | C27 | H19 | 111.0° | 110.6° |
| C25 | N24 | C22 | 123.8° | 125.6° |
| N24 | C25 | C31 | 111.9° | 110.6° |
| N24 | C25 | H26 | 110.5° | 110.6° |
| N24 | C22 | C23 | 129.3° | 125.8° |
| N24 | C22 | N21 | 124.1° | 125.9° |
| C25 | C31 | F32 | 112.5° | 109.5° |
| C25 | C31 | F34 | 108.8° | 109.5° |
| C25 | C31 | F33 | 111.8° | 109.4° |
| C31 | C25 | H26 | 109.6° | 110.5° |
| C22 | C23 | N19 | 108.4° | 106.8° |
| C23 | C22 | N21 | 106.5° | 108.4° |
| C22 | C23 | H17 | 125.8° | 126.6° |
| C23 | N19 | C18 | 125.3° | 129.7° |
| C23 | N19 | C20 | 106.5° | 107.0° |
| N19 | C23 | H17 | 125.8° | 126.6° |
| C22 | N21 | C20 | 111.8° | 109.2° |
| F32 | C31 | F34 | 109.2° | 109.5° |
| F32 | C31 | F33 | 108.3° | 109.5° |
| C18 | N19 | C20 | 128.0° | 123.3° |
| N19 | C18 | C17 | 110.9° | 110.1° |
| N19 | C18 | H15 | 109.1° | 109.3° |
| N19 | C18 | H16 | 109.1° | 109.2° |
| N19 | C20 | N21 | 106.7° | 108.7° |
| N19 | C20 | C3 | 128.9° | 121.0° |
| F34 | C31 | F33 | 106.0° | 109.5° |
| N21 | C20 | C3 | 124.1° | 130.4° |
| C18 | C17 | O16 | 107.7° | 110.7° |
| C18 | C17 | H13 | 109.9° | 109.3° |
| C18 | C17 | H14 | 109.9° | 109.1° |
| C17 | C18 | H15 | 109.1° | 109.4° |
| C17 | C18 | H16 | 109.1° | 109.4° |
| C17 | O16 | C4 | 123.0° | 120.6° |
| O16 | C17 | H13 | 109.9° | 109.3° |
| O16 | C17 | H14 | 109.9° | 109.2° |
| C20 | C3 | C2 | 115.8° | 122.6° |
| C20 | C3 | C4 | 125.2° | 117.0° |
| C2 | C3 | C4 | 118.5° | 120.4° |
| C3 | C2 | C1 | 120.8° | 119.6° |
| C3 | C2 | H8 | 119.6° | 120.2° |
| C3 | C4 | O16 | 122.6° | 118.3° |
| C3 | C4 | C5 | 120.1° | 119.5° |
| O16 | C4 | C5 | 117.2° | 122.2° |
| C2 | C1 | C6 | 120.5° | 120.1° |
| C2 | C1 | H7 | 119.7° | 119.9° |
| C1 | C2 | H8 | 119.6° | 120.2° |
| C4 | C5 | C6 | 120.2° | 119.9° |
| C4 | C5 | H1 | 119.9° | 120.1° |
| N15 | C13 | O14 | 121.6° | 120.0° |
| N15 | C13 | C8 | 119.8° | 120.0° |
| C13 | N15 | H11 | 120.0° | 119.9° |
| C13 | N15 | H12 | 120.0° | 120.0° |
| C1 | C6 | C5 | 119.7° | 120.5° |
| C1 | C6 | N7 | 121.0° | 119.8° |
| C6 | C1 | H7 | 119.7° | 119.9° |
| C5 | C6 | N7 | 119.2° | 119.8° |
| C6 | C5 | H1 | 119.9° | 120.0° |
| C6 | N7 | C8 | 122.7° | 120.0° |
| C6 | N7 | H10 | 106.1° | 120.0° |
| O14 | C13 | C8 | 118.6° | 120.0° |
| C13 | C8 | N7 | 109.5° | 109.5° |
| C13 | C8 | C10 | 109.8° | 109.5° |
| C13 | C8 | H9 | 109.1° | 109.5° |
| N7 | C8 | C10 | 110.3° | 109.5° |
| N7 | C8 | H9 | 109.5° | 109.5° |
| C8 | N7 | H10 | 106.1° | 120.0° |
| C8 | C10 | C11 | 116.8° | 117.5° |
| C8 | C10 | C12 | 118.8° | 117.5° |
| C10 | C8 | H9 | 108.6° | 109.5° |
| C8 | C10 | H4 | 116.4° | 115.5° |
| C11 | C10 | C12 | 60.0° | 60.0° |
| C10 | C11 | C12 | 60.1° | 60.0° |
| C10 | C11 | H2 | 120.0° | 117.5° |
| C10 | C11 | H3 | 120.0° | 117.5° |
| C11 | C10 | H4 | 116.5° | 117.5° |
| C10 | C12 | C11 | 59.9° | 60.0° |
| C12 | C10 | H4 | 116.5° | 117.5° |
| C10 | C12 | H5 | 120.0° | 117.5° |
| C10 | C12 | H6 | 120.0° | 117.5° |
| C12 | C11 | H2 | 120.0° | 117.5° |
| C12 | C11 | H3 | 120.0° | 117.5° |
| C11 | C12 | H5 | 120.0° | 117.5° |
| C11 | C12 | H6 | 120.0° | 117.4° |
| H2 | C11 | H3 | 109.4° | 115.5° |
| H5 | C12 | H6 | 109.5° | 115.6° |
| H11 | N15 | H12 | 120.0° | 120.1° |
| H13 | C17 | H14 | 109.5° | 109.2° |
| H15 | C18 | H16 | 109.5° | 109.3° |
| H18 | C27 | H19 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O30 | C29 | O28 | N24 | 178.3° | 179.6° |
| O30 | C29 | O28 | C27 | 167.9° | 180.0° |
| O30 | C29 | N24 | C25 | 179.6° | 180.0° |
| O30 | C29 | N24 | C22 | 4.8° | 0.2° |
| C29 | O28 | C27 | C25 | 19.3° | 0.2° |
| O28 | C29 | N24 | C25 | 1.3° | 0.4° |
| O28 | C29 | N24 | C22 | 176.9° | 179.9° |
| C29 | O28 | C27 | H18 | 99.6° | 118.9° |
| C29 | O28 | C27 | H19 | 138.3° | 118.5° |
| C27 | O28 | C29 | N24 | 13.8° | 0.4° |
| O28 | C27 | C25 | H18 | 119.0° | 118.7° |
| O28 | C27 | C25 | H19 | 119.0° | 118.8° |
| O28 | C27 | C25 | N24 | 17.7° | 0.0° |
| O28 | C27 | C25 | C31 | 102.8° | 118.6° |
| O28 | C27 | C25 | H26 | 135.5° | 118.6° |
| O28 | C27 | H18 | H19 | 122.9° | 122.7° |
| C29 | N24 | C25 | C27 | 10.7° | 0.2° |
| C29 | N24 | C25 | C22 | 175.9° | 179.8° |
| C29 | N24 | C25 | C31 | 109.8° | 118.8° |
| C29 | N24 | C22 | C23 | 10.4° | 95.2° |
| C29 | N24 | C22 | N21 | 164.2° | 84.9° |
| C29 | N24 | C25 | H26 | 127.8° | 118.5° |
| C27 | C25 | N24 | C31 | 120.5° | 118.6° |
| C27 | C25 | N24 | H26 | 117.1° | 118.7° |
| C27 | C25 | N24 | C22 | 165.2° | 180.0° |
| C27 | C25 | C31 | H26 | 121.8° | 122.9° |
| C27 | C25 | C31 | F32 | 39.2° | 60.4° |
| C27 | C25 | C31 | F34 | 81.9° | 179.5° |
| C27 | C25 | C31 | F33 | 161.3° | 59.5° |
| C25 | C27 | H18 | H19 | 123.0° | 122.7° |
| N24 | C25 | C31 | H26 | 122.9° | 122.8° |
| C25 | N24 | C22 | C23 | 174.7° | 84.6° |
| C25 | N24 | C22 | N21 | 10.8° | 95.4° |
| N24 | C25 | C31 | F32 | 76.2° | 174.8° |
| N24 | C25 | C31 | F34 | 162.7° | 65.2° |
| N24 | C25 | C31 | F33 | 46.0° | 54.8° |
| N24 | C25 | C27 | H18 | 101.3° | 118.6° |
| N24 | C25 | C27 | H19 | 136.7° | 118.8° |
| C22 | N24 | C25 | C31 | 74.3° | 61.4° |
| N24 | C22 | C23 | N21 | 175.3° | 180.0° |
| N24 | C22 | C23 | N19 | 176.0° | 179.8° |
| N24 | C22 | N21 | C20 | 178.1° | 179.8° |
| N24 | C22 | C23 | H17 | 4.0° | 0.3° |
| C22 | N24 | C25 | H26 | 48.0° | 61.3° |
| C25 | C31 | F32 | F34 | 120.9° | 120.0° |
| C25 | C31 | F32 | F33 | 124.1° | 119.9° |
| C25 | C31 | F34 | F33 | 120.4° | 120.0° |
| C31 | C25 | C27 | H18 | 138.2° | 0.0° |
| C31 | C25 | C27 | H19 | 16.2° | 122.6° |
| C22 | C23 | N19 | H17 | 180.0° | 179.9° |
| C22 | C23 | N19 | C18 | 176.5° | 179.2° |
| C22 | C23 | N19 | C20 | 1.1° | 0.5° |
| C23 | C22 | N21 | C20 | 2.5° | 0.1° |
| N19 | C23 | C22 | N21 | 0.7° | 0.2° |
| C23 | N19 | C18 | C20 | 174.4° | 179.6° |
| C23 | N19 | C20 | N21 | 2.6° | 0.6° |
| C23 | N19 | C18 | C17 | 143.1° | 111.0° |
| C23 | N19 | C20 | C3 | 176.4° | 179.0° |
| C23 | N19 | C18 | H15 | 96.7° | 9.2° |
| C23 | N19 | C18 | H16 | 22.8° | 128.8° |
| C22 | N21 | C20 | N19 | 3.2° | 0.4° |
| C22 | N21 | C20 | C3 | 177.4° | 179.1° |
| N21 | C22 | C23 | H17 | 179.3° | 179.7° |
| F32 | C31 | F34 | F33 | 116.5° | 120.0° |
| F32 | C31 | C25 | H26 | 160.9° | 62.4° |
| C18 | N19 | C20 | N21 | 177.8° | 179.1° |
| N19 | C18 | C17 | H15 | 120.2° | 120.2° |
| N19 | C18 | C17 | H16 | 120.2° | 120.1° |
| N19 | C18 | C17 | O16 | 78.1° | 43.3° |
| C18 | N19 | C20 | C3 | 8.4° | 1.3° |
| N19 | C18 | C17 | H13 | 162.2° | 77.1° |
| N19 | C18 | C17 | H14 | 41.7° | 163.6° |
| N19 | C18 | H15 | H16 | 119.3° | 119.5° |
| C18 | N19 | C23 | H17 | 3.5° | 0.9° |
| N19 | C20 | N21 | C3 | 174.2° | 179.5° |
| C20 | N19 | C18 | C17 | 42.6° | 69.4° |
| N19 | C20 | C3 | C2 | 172.7° | 134.2° |
| N19 | C20 | C3 | C4 | 0.9° | 43.7° |
| C20 | N19 | C18 | H15 | 77.7° | 170.4° |
| C20 | N19 | C18 | H16 | 162.8° | 50.8° |
| C20 | N19 | C23 | H17 | 178.9° | 179.5° |
| F34 | C31 | C25 | H26 | 39.8° | 57.6° |
| F33 | C31 | C25 | H26 | 76.9° | 177.6° |
| N21 | C20 | C3 | C2 | 0.1° | 46.4° |
| N21 | C20 | C3 | C4 | 171.9° | 135.8° |
| C18 | C17 | O16 | H13 | 119.8° | 120.4° |
| C18 | C17 | O16 | H14 | 119.7° | 120.2° |
| C18 | C17 | O16 | C4 | 87.1° | 45.2° |
| C18 | C17 | H13 | H14 | 120.8° | 119.3° |
| C17 | C18 | H15 | H16 | 119.4° | 119.8° |
| C17 | O16 | C4 | C3 | 46.5° | 79.7° |
| C17 | O16 | C4 | C5 | 136.4° | 102.8° |
| O16 | C17 | H13 | H14 | 120.8° | 119.4° |
| O16 | C17 | C18 | H15 | 42.2° | 163.5° |
| O16 | C17 | C18 | H16 | 161.7° | 76.8° |
| C20 | C3 | C2 | C4 | 172.4° | 177.8° |
| C20 | C3 | C4 | O16 | 7.1° | 6.8° |
| C20 | C3 | C2 | C1 | 176.3° | 176.2° |
| C20 | C3 | C4 | C5 | 175.9° | 175.6° |
| C20 | C3 | C2 | H8 | 3.7° | 3.8° |
| C2 | C3 | C4 | O16 | 178.8° | 175.3° |
| C3 | C2 | C1 | H8 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 4.2° | 2.3° |
| C3 | C2 | C1 | C6 | 2.3° | 0.0° |
| C3 | C2 | C1 | H7 | 177.7° | 180.0° |
| C3 | C4 | O16 | C5 | 177.1° | 177.5° |
| C4 | C3 | C2 | C1 | 3.9° | 1.6° |
| C3 | C4 | C5 | C6 | 3.0° | 1.5° |
| C3 | C4 | C5 | H1 | 177.0° | 178.5° |
| C4 | C3 | C2 | H8 | 176.1° | 178.4° |
| O16 | C4 | C5 | C6 | 179.8° | 176.0° |
| O16 | C4 | C5 | H1 | 0.2° | 4.0° |
| C4 | O16 | C17 | H13 | 153.2° | 165.6° |
| C4 | O16 | C17 | H14 | 32.7° | 75.0° |
| C2 | C1 | C6 | H7 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 1.0° | 0.8° |
| C2 | C1 | C6 | N7 | 179.1° | 179.2° |
| C4 | C5 | C6 | C1 | 1.4° | 0.0° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | N7 | 179.5° | 179.9° |
| N15 | C13 | O14 | C8 | 178.0° | 180.0° |
| N15 | C13 | C8 | N7 | 39.4° | 160.5° |
| N15 | C13 | C8 | C10 | 81.9° | 79.5° |
| N15 | C13 | C8 | H9 | 159.2° | 40.5° |
| C13 | N15 | H11 | H12 | 180.0° | 179.9° |
| C1 | C6 | C5 | N7 | 178.1° | 180.0° |
| C1 | C6 | N7 | C8 | 0.7° | 0.0° |
| C1 | C6 | C5 | H1 | 178.6° | 180.0° |
| C6 | C1 | C2 | H8 | 177.7° | 179.9° |
| C1 | C6 | N7 | H10 | 121.1° | 180.0° |
| C5 | C6 | N7 | C8 | 178.8° | 180.0° |
| C5 | C6 | C1 | H7 | 179.0° | 179.2° |
| C5 | C6 | N7 | H10 | 57.0° | 0.0° |
| C6 | N7 | C8 | C13 | 68.6° | 99.4° |
| C6 | N7 | C8 | H10 | 121.8° | 180.0° |
| C6 | N7 | C8 | C10 | 170.4° | 140.6° |
| N7 | C6 | C5 | H1 | 0.5° | 0.0° |
| C6 | N7 | C8 | H9 | 50.9° | 20.6° |
| N7 | C6 | C1 | H7 | 0.9° | 0.9° |
| O14 | C13 | C8 | N7 | 138.6° | 19.5° |
| O14 | C13 | C8 | C10 | 100.1° | 100.5° |
| O14 | C13 | C8 | H9 | 18.8° | 139.5° |
| O14 | C13 | N15 | H11 | 0.0° | 175.1° |
| O14 | C13 | N15 | H12 | 180.0° | 5.0° |
| C13 | C8 | N7 | C10 | 120.9° | 120.0° |
| C13 | C8 | N7 | H9 | 119.6° | 120.0° |
| C13 | C8 | C10 | H9 | 119.2° | 120.0° |
| C13 | C8 | C10 | C11 | 69.9° | 176.2° |
| C13 | C8 | C10 | C12 | 138.7° | 115.1° |
| C13 | C8 | C10 | H4 | 74.1° | 30.6° |
| C13 | C8 | N7 | H10 | 169.5° | 80.6° |
| C8 | C13 | N15 | H11 | 177.9° | 4.9° |
| C8 | C13 | N15 | H12 | 2.1° | 175.0° |
| N7 | C8 | C10 | H9 | 120.0° | 120.0° |
| N7 | C8 | C10 | C11 | 169.3° | 63.8° |
| N7 | C8 | C10 | C12 | 100.5° | 4.9° |
| N7 | C8 | C10 | H4 | 46.7° | 150.6° |
| C8 | C10 | C11 | C12 | 109.3° | 107.5° |
| C8 | C10 | C11 | H4 | 144.0° | 145.0° |
| C8 | C10 | C12 | H4 | 147.1° | 145.0° |
| C8 | C10 | C11 | H2 | 141.2° | 145.0° |
| C8 | C10 | C11 | H3 | 0.2° | 0.0° |
| C8 | C10 | C12 | H5 | 3.3° | 145.0° |
| C8 | C10 | C12 | H6 | 144.4° | 0.1° |
| C10 | C8 | N7 | H10 | 48.6° | 39.4° |
| C11 | C10 | C12 | H4 | 106.8° | 107.5° |
| C10 | C11 | C12 | H2 | 109.5° | 107.5° |
| C10 | C11 | C12 | H3 | 109.5° | 107.5° |
| C10 | C11 | H2 | H3 | 144.7° | 145.7° |
| C11 | C10 | C8 | H9 | 49.3° | 56.2° |
| C11 | C10 | C12 | H5 | 109.4° | 107.5° |
| C11 | C10 | C12 | H6 | 109.5° | 107.4° |
| C12 | C10 | C8 | H9 | 19.6° | 124.9° |
| C10 | C12 | H5 | H6 | 144.8° | 145.8° |
| C12 | C11 | H2 | H3 | 144.7° | 145.7° |
| C11 | C12 | H5 | H6 | 144.8° | 145.7° |
| H2 | C11 | C10 | H4 | 2.8° | 0.0° |
| H2 | C11 | C12 | H5 | 141.0° | 0.0° |
| H2 | C11 | C12 | H6 | 0.1° | 145.0° |
| H3 | C11 | C10 | H4 | 143.8° | 145.0° |
| H3 | C11 | C12 | H5 | 0.1° | 145.0° |
| H3 | C11 | C12 | H6 | 141.1° | 0.0° |
| H9 | C8 | C10 | H4 | 166.7° | 89.5° |
| H9 | C8 | N7 | H10 | 70.9° | 159.4° |
| H4 | C10 | C12 | H5 | 143.8° | 0.0° |
| H4 | C10 | C12 | H6 | 2.7° | 145.1° |
| H7 | C1 | C2 | H8 | 2.4° | 0.0° |
| H13 | C17 | C18 | H15 | 77.6° | 43.1° |
| H13 | C17 | C18 | H16 | 42.0° | 162.8° |
| H14 | C17 | C18 | H15 | 161.9° | 76.2° |
| H14 | C17 | C18 | H16 | 78.6° | 43.5° |
| H26 | C25 | C27 | H18 | 16.5° | 122.7° |
| H26 | C25 | C27 | H19 | 105.6° | 0.1° |
