5XV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| C12 | N10 | sing | 1.35Å | 1.35Å | |
| C12 | O14 | doub | 1.21Å | 1.22Å | |
| N10 | C8 | sing | 1.40Å | 1.35Å | |
| C8 | N9 | sing | 1.34Å | 1.44Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.35Å | Aromatic |
| N9 | C5 | doub | 1.33Å | 1.23Å | Aromatic |
| C7 | N4 | sing | 1.37Å | 1.30Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.47Å | Aromatic |
| C5 | N4 | sing | 1.37Å | 1.30Å | Aromatic |
| C6 | C1 | doub | 1.36Å | 1.33Å | Aromatic |
| N4 | C3 | sing | 1.36Å | 1.31Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.49Å | Aromatic |
| C3 | C2 | doub | 1.36Å | 1.37Å | Aromatic |
| C2 | C11 | sing | 1.48Å | 1.50Å | |
| C11 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | N15 | sing | 1.33Å | 1.34Å | Aromatic |
| C19 | N18 | sing | 1.32Å | 1.35Å | Aromatic |
| N15 | C16 | doub | 1.32Å | 1.35Å | Aromatic |
| N18 | C17 | doub | 1.32Å | 1.35Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | O27 | sing | 1.36Å | 1.37Å | |
| C21 | C23 | sing | 1.53Å | 1.55Å | |
| C21 | O27 | sing | 1.43Å | 1.43Å | |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| C17 | N20 | sing | 1.39Å | 1.35Å | |
| F25 | C22 | sing | 1.40Å | 1.36Å | |
| F26 | C22 | sing | 1.40Å | 1.35Å | |
| C22 | F24 | sing | 1.40Å | 1.36Å | |
| C1 | H28 | sing | 1.08Å | 1.08Å | |
| C3 | H29 | sing | 1.08Å | 1.08Å | |
| C13 | H34 | sing | 1.09Å | 1.10Å | |
| C13 | H35 | sing | 1.09Å | 1.10Å | |
| C13 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | H36 | sing | 1.08Å | 1.08Å | |
| C21 | H39 | sing | 1.09Å | 1.10Å | |
| C23 | H42 | sing | 1.09Å | 1.10Å | |
| C23 | H41 | sing | 1.09Å | 1.10Å | |
| C23 | H40 | sing | 1.09Å | 1.10Å | |
| C6 | H30 | sing | 1.08Å | 1.08Å | |
| C7 | H31 | sing | 1.08Å | 1.08Å | |
| N10 | H32 | sing | 0.97Å | 1.00Å | |
| N20 | H37 | sing | 0.97Å | 1.00Å | |
| N20 | H38 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | N10 | 117.3° | 120.0° |
| C13 | C12 | O14 | 116.6° | 120.0° |
| C12 | C13 | H34 | 109.5° | 109.5° |
| C12 | C13 | H35 | 109.5° | 109.5° |
| C12 | C13 | H33 | 109.5° | 109.5° |
| N10 | C12 | O14 | 126.1° | 120.0° |
| C12 | N10 | C8 | 126.0° | 120.0° |
| C12 | N10 | H32 | 117.0° | 120.0° |
| N10 | C8 | N9 | 125.2° | 125.7° |
| N10 | C8 | C7 | 132.2° | 125.8° |
| C8 | N10 | H32 | 117.0° | 120.0° |
| N9 | C8 | C7 | 102.5° | 108.5° |
| C8 | N9 | C5 | 108.7° | 109.1° |
| C8 | C7 | N4 | 108.4° | 107.1° |
| C8 | C7 | H31 | 125.8° | 126.4° |
| N9 | C5 | C6 | 127.2° | 132.0° |
| N9 | C5 | N4 | 110.6° | 108.2° |
| C7 | N4 | C5 | 109.7° | 107.1° |
| C7 | N4 | C3 | 125.9° | 132.3° |
| N4 | C7 | H31 | 125.8° | 126.5° |
| C6 | C5 | N4 | 122.1° | 119.9° |
| C5 | C6 | C1 | 115.0° | 119.5° |
| C5 | C6 | H30 | 122.5° | 120.3° |
| C5 | N4 | C3 | 124.2° | 120.6° |
| C6 | C1 | C2 | 120.8° | 119.6° |
| C6 | C1 | H28 | 119.6° | 120.2° |
| C1 | C6 | H30 | 122.5° | 120.2° |
| N4 | C3 | C2 | 118.8° | 120.5° |
| N4 | C3 | H29 | 120.6° | 119.7° |
| C1 | C2 | C3 | 118.7° | 120.0° |
| C1 | C2 | C11 | 118.2° | 120.0° |
| C2 | C1 | H28 | 119.6° | 120.2° |
| C3 | C2 | C11 | 123.0° | 120.0° |
| C2 | C3 | H29 | 120.6° | 119.8° |
| C2 | C11 | C19 | 122.5° | 120.0° |
| C2 | C11 | N15 | 120.1° | 120.0° |
| C19 | C11 | N15 | 117.3° | 120.0° |
| C11 | C19 | N18 | 121.3° | 120.1° |
| C11 | C19 | H36 | 119.4° | 120.0° |
| C11 | N15 | C16 | 121.8° | 119.9° |
| C19 | N18 | C17 | 120.9° | 120.1° |
| N18 | C19 | H36 | 119.3° | 120.0° |
| N15 | C16 | C17 | 120.4° | 119.9° |
| N15 | C16 | O27 | 122.3° | 120.0° |
| N18 | C17 | C16 | 118.2° | 120.0° |
| N18 | C17 | N20 | 120.8° | 120.0° |
| C17 | C16 | O27 | 117.3° | 120.1° |
| C16 | C17 | N20 | 120.8° | 120.0° |
| C16 | O27 | C21 | 122.5° | 117.0° |
| C23 | C21 | O27 | 107.1° | 109.5° |
| C23 | C21 | C22 | 110.0° | 109.4° |
| C23 | C21 | H39 | 109.9° | 109.5° |
| C21 | C23 | H42 | 109.5° | 109.5° |
| C21 | C23 | H41 | 109.4° | 109.5° |
| C21 | C23 | H40 | 109.5° | 109.5° |
| O27 | C21 | C22 | 108.1° | 109.5° |
| O27 | C21 | H39 | 111.6° | 109.5° |
| C21 | C22 | F25 | 111.2° | 109.5° |
| C21 | C22 | F26 | 105.6° | 109.5° |
| C21 | C22 | F24 | 110.5° | 109.5° |
| C22 | C21 | H39 | 110.0° | 109.5° |
| C17 | N20 | H37 | 109.5° | 120.0° |
| C17 | N20 | H38 | 109.5° | 120.1° |
| F25 | C22 | F26 | 109.4° | 109.5° |
| F25 | C22 | F24 | 109.5° | 109.5° |
| F26 | C22 | F24 | 110.5° | 109.5° |
| H34 | C13 | H35 | 109.5° | 109.4° |
| H34 | C13 | H33 | 109.5° | 109.4° |
| H35 | C13 | H33 | 109.4° | 109.5° |
| H42 | C23 | H41 | 109.5° | 109.5° |
| H42 | C23 | H40 | 109.4° | 109.5° |
| H41 | C23 | H40 | 109.5° | 109.5° |
| H37 | N20 | H38 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | N10 | O14 | 179.7° | 180.0° |
| C13 | C12 | N10 | C8 | 179.0° | 180.0° |
| C12 | C13 | H34 | H35 | 120.0° | 120.0° |
| C12 | C13 | H34 | H33 | 120.0° | 120.0° |
| C12 | C13 | H35 | H33 | 120.0° | 120.1° |
| C13 | C12 | N10 | H32 | 1.0° | 0.0° |
| C12 | N10 | C8 | H32 | 180.0° | 180.0° |
| C12 | N10 | C8 | N9 | 178.8° | 180.0° |
| C12 | N10 | C8 | C7 | 3.3° | 0.3° |
| N10 | C12 | C13 | H34 | 179.7° | 0.0° |
| N10 | C12 | C13 | H35 | 60.2° | 120.0° |
| N10 | C12 | C13 | H33 | 59.7° | 120.0° |
| O14 | C12 | N10 | C8 | 1.3° | 0.0° |
| O14 | C12 | C13 | H34 | 0.0° | 180.0° |
| O14 | C12 | C13 | H35 | 120.0° | 60.0° |
| O14 | C12 | C13 | H33 | 120.0° | 60.0° |
| O14 | C12 | N10 | H32 | 178.7° | 180.0° |
| N10 | C8 | N9 | C7 | 178.4° | 179.8° |
| N10 | C8 | N9 | C5 | 179.6° | 179.9° |
| N10 | C8 | C7 | N4 | 179.6° | 179.9° |
| N10 | C8 | C7 | H31 | 0.4° | 0.0° |
| N9 | C8 | C7 | N4 | 2.2° | 0.1° |
| C8 | N9 | C5 | C6 | 179.9° | 179.8° |
| C8 | N9 | C5 | N4 | 1.1° | 0.3° |
| N9 | C8 | C7 | H31 | 177.8° | 179.8° |
| N9 | C8 | N10 | H32 | 1.2° | 0.0° |
| C7 | C8 | N9 | C5 | 2.0° | 0.3° |
| C8 | C7 | N4 | H31 | 180.0° | 180.0° |
| C8 | C7 | N4 | C5 | 1.7° | 0.1° |
| C8 | C7 | N4 | C3 | 178.1° | 180.0° |
| C7 | C8 | N10 | H32 | 176.7° | 179.7° |
| N9 | C5 | N4 | C7 | 0.3° | 0.2° |
| N9 | C5 | C6 | N4 | 178.9° | 179.4° |
| N9 | C5 | C6 | C1 | 174.4° | 180.0° |
| N9 | C5 | N4 | C3 | 176.8° | 179.8° |
| N9 | C5 | C6 | H30 | 5.6° | 0.6° |
| C7 | N4 | C5 | C6 | 178.7° | 179.7° |
| C7 | N4 | C5 | C3 | 176.4° | 180.0° |
| C7 | N4 | C3 | C2 | 173.2° | 180.0° |
| C7 | N4 | C3 | H29 | 6.8° | 0.0° |
| C5 | C6 | C1 | H30 | 180.0° | 179.4° |
| C6 | C5 | N4 | C3 | 2.3° | 0.3° |
| C5 | C6 | C1 | C2 | 2.0° | 0.6° |
| C5 | C6 | C1 | H28 | 178.0° | 179.7° |
| N4 | C5 | C6 | C1 | 4.5° | 0.6° |
| C5 | N4 | C3 | C2 | 2.6° | 0.0° |
| C5 | N4 | C3 | H29 | 177.3° | 180.0° |
| N4 | C5 | C6 | H30 | 175.5° | 180.0° |
| C5 | N4 | C7 | H31 | 178.3° | 180.0° |
| C6 | C1 | C2 | H28 | 180.0° | 179.6° |
| C6 | C1 | C2 | C3 | 2.5° | 0.3° |
| C6 | C1 | C2 | C11 | 178.8° | 179.7° |
| N4 | C3 | C2 | C1 | 4.9° | 0.0° |
| N4 | C3 | C2 | H29 | 180.0° | 179.9° |
| N4 | C3 | C2 | C11 | 179.0° | 179.9° |
| C3 | N4 | C7 | H31 | 1.9° | 0.0° |
| C1 | C2 | C3 | C11 | 176.1° | 179.9° |
| C1 | C2 | C11 | C19 | 14.1° | 0.1° |
| C1 | C2 | C11 | N15 | 170.3° | 179.7° |
| C1 | C2 | C3 | H29 | 175.1° | 179.9° |
| C2 | C1 | C6 | H30 | 178.0° | 179.9° |
| C3 | C2 | C11 | C19 | 162.1° | 180.0° |
| C3 | C2 | C11 | N15 | 13.6° | 0.3° |
| C3 | C2 | C1 | H28 | 177.5° | 180.0° |
| C2 | C11 | C19 | N15 | 175.8° | 179.6° |
| C2 | C11 | C19 | N18 | 175.2° | 180.0° |
| C2 | C11 | N15 | C16 | 177.1° | 180.0° |
| C11 | C2 | C1 | H28 | 1.2° | 0.1° |
| C11 | C2 | C3 | H29 | 1.1° | 0.0° |
| C2 | C11 | C19 | H36 | 4.8° | 0.1° |
| C11 | C19 | N18 | H36 | 180.0° | 179.9° |
| C19 | C11 | N15 | C16 | 1.3° | 0.4° |
| C11 | C19 | N18 | C17 | 1.5° | 0.1° |
| N15 | C11 | C19 | N18 | 0.6° | 0.4° |
| C11 | N15 | C16 | C17 | 2.2° | 0.1° |
| C11 | N15 | C16 | O27 | 178.5° | 179.7° |
| N15 | C11 | C19 | H36 | 179.5° | 179.7° |
| C19 | N18 | C17 | C16 | 0.5° | 0.3° |
| C19 | N18 | C17 | N20 | 175.5° | 179.8° |
| N15 | C16 | C17 | N18 | 1.2° | 0.3° |
| N15 | C16 | C17 | O27 | 179.4° | 179.8° |
| N15 | C16 | O27 | C21 | 10.5° | 0.3° |
| N15 | C16 | C17 | N20 | 177.3° | 179.8° |
| N18 | C17 | C16 | N20 | 176.0° | 180.0° |
| N18 | C17 | C16 | O27 | 179.4° | 180.0° |
| C17 | N18 | C19 | H36 | 178.6° | 180.0° |
| N18 | C17 | N20 | H37 | 0.0° | 179.9° |
| N18 | C17 | N20 | H38 | 120.0° | 0.0° |
| C17 | C16 | O27 | C21 | 170.1° | 180.0° |
| C16 | C17 | N20 | H37 | 175.9° | 0.1° |
| C16 | C17 | N20 | H38 | 55.9° | 179.9° |
| C16 | O27 | C21 | C23 | 134.0° | 90.0° |
| C16 | O27 | C21 | C22 | 107.5° | 150.0° |
| O27 | C16 | C17 | N20 | 3.4° | 0.0° |
| C16 | O27 | C21 | H39 | 13.7° | 30.0° |
| C23 | C21 | O27 | C22 | 118.5° | 120.0° |
| C23 | C21 | O27 | H39 | 120.3° | 120.0° |
| C23 | C21 | C22 | H39 | 121.2° | 120.0° |
| C23 | C21 | C22 | F25 | 172.1° | 180.0° |
| C23 | C21 | C22 | F26 | 53.5° | 60.0° |
| C23 | C21 | C22 | F24 | 66.0° | 60.0° |
| C21 | C23 | H42 | H41 | 120.0° | 120.0° |
| C21 | C23 | H42 | H40 | 120.0° | 120.0° |
| C21 | C23 | H41 | H40 | 120.0° | 120.0° |
| O27 | C21 | C22 | H39 | 122.1° | 120.0° |
| O27 | C21 | C22 | F25 | 71.3° | 60.0° |
| O27 | C21 | C22 | F26 | 170.1° | 180.0° |
| O27 | C21 | C22 | F24 | 50.6° | 60.0° |
| O27 | C21 | C23 | H42 | 180.0° | 180.0° |
| O27 | C21 | C23 | H41 | 60.0° | 60.0° |
| O27 | C21 | C23 | H40 | 60.0° | 60.0° |
| C21 | C22 | F25 | F26 | 116.3° | 120.0° |
| C21 | C22 | F25 | F24 | 122.4° | 120.0° |
| C21 | C22 | F26 | F24 | 119.6° | 120.0° |
| C22 | C21 | C23 | H42 | 62.7° | 60.0° |
| C22 | C21 | C23 | H41 | 177.2° | 180.0° |
| C22 | C21 | C23 | H40 | 57.2° | 60.0° |
| C17 | N20 | H37 | H38 | 120.0° | 179.9° |
| F25 | C22 | F26 | F24 | 120.6° | 120.0° |
| F25 | C22 | C21 | H39 | 50.9° | 60.0° |
| F26 | C22 | C21 | H39 | 67.7° | 60.0° |
| F24 | C22 | C21 | H39 | 172.7° | 180.0° |
| H28 | C1 | C6 | H30 | 2.0° | 0.3° |
| H34 | C13 | H35 | H33 | 120.0° | 119.9° |
| H39 | C21 | C23 | H42 | 58.6° | 60.0° |
| H39 | C21 | C23 | H41 | 61.4° | 60.0° |
| H39 | C21 | C23 | H40 | 178.5° | 180.0° |
| H42 | C23 | H41 | H40 | 120.0° | 120.0° |
