BMW
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
C1 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
C2 | N3 | sing | 1.36Å | 1.33Å | Aromatic |
C2 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
N3 | C5 | doub | 1.30Å | 1.33Å | Aromatic |
C5 | N6 | sing | 1.36Å | 1.34Å | Aromatic |
N6 | C7 | sing | 1.38Å | 1.33Å | Aromatic |
C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
C10 | N11 | sing | 1.40Å | 1.33Å | |
N11 | C12 | sing | 1.47Å | 1.47Å | |
N11 | C15 | sing | 1.38Å | 1.34Å | |
C12 | C13 | sing | 1.54Å | 1.52Å | |
C13 | C14 | sing | 1.51Å | 1.52Å | |
C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
C14 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
C15 | N16 | doub | 1.34Å | 1.35Å | Aromatic |
N16 | C17 | sing | 1.32Å | 1.35Å | Aromatic |
C17 | N18 | sing | 1.38Å | 1.39Å | |
C17 | N24 | doub | 1.32Å | 1.33Å | Aromatic |
N18 | C19 | sing | 1.47Å | 1.46Å | |
N18 | C23 | sing | 1.47Å | 1.47Å | |
C19 | C20 | sing | 1.53Å | 1.53Å | |
C20 | O21 | sing | 1.43Å | 1.41Å | |
O21 | C22 | sing | 1.43Å | 1.40Å | |
C22 | C23 | sing | 1.53Å | 1.53Å | |
N24 | C25 | sing | 1.33Å | 1.34Å | Aromatic |
C25 | C26 | sing | 1.48Å | 1.40Å | Aromatic |
C26 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
C26 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
C27 | C31 | sing | 1.39Å | 1.39Å | Aromatic |
C28 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
C29 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
C30 | C31 | doub | 1.39Å | 1.40Å | Aromatic |
C31 | O32 | sing | 1.36Å | 1.37Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
N6 | HN6 | sing | 0.97Å | 1.00Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
C12 | H12A | sing | 1.09Å | 1.10Å | |
C13 | H13 | sing | 1.09Å | 1.10Å | |
C13 | H13A | sing | 1.09Å | 1.10Å | |
C19 | H19 | sing | 1.09Å | 1.10Å | |
C19 | H19A | sing | 1.09Å | 1.10Å | |
C20 | H20 | sing | 1.09Å | 1.10Å | |
C20 | H20A | sing | 1.09Å | 1.10Å | |
C22 | H22 | sing | 1.09Å | 1.10Å | |
C22 | H22A | sing | 1.09Å | 1.10Å | |
C23 | H23 | sing | 1.09Å | 1.10Å | |
C23 | H23A | sing | 1.09Å | 1.10Å | |
C27 | H27 | sing | 1.08Å | 1.08Å | |
C28 | H28 | sing | 1.08Å | 1.08Å | |
C29 | H29 | sing | 1.08Å | 1.08Å | |
C30 | H30 | sing | 1.08Å | 1.08Å | |
O32 | HO32 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C10 | 119.7° | 119.7° |
C1 | C2 | N3 | 132.5° | 133.5° |
C1 | C2 | C7 | 120.8° | 119.6° |
C2 | C1 | H1 | 120.1° | 120.2° |
C1 | C10 | C9 | 119.1° | 120.4° |
C1 | C10 | N11 | 121.9° | 119.8° |
C10 | C1 | H1 | 120.1° | 120.2° |
N3 | C2 | C7 | 106.6° | 106.9° |
C2 | N3 | C5 | 108.7° | 109.6° |
C2 | C7 | N6 | 107.6° | 106.0° |
C2 | C7 | C8 | 119.8° | 120.0° |
N3 | C5 | N6 | 108.8° | 110.2° |
N3 | C5 | H5 | 125.6° | 124.9° |
C5 | N6 | C7 | 108.2° | 107.2° |
N6 | C5 | H5 | 125.6° | 124.9° |
C5 | N6 | HN6 | 125.9° | 126.4° |
N6 | C7 | C8 | 132.5° | 134.0° |
C7 | N6 | HN6 | 125.9° | 126.4° |
C7 | C8 | C9 | 119.6° | 120.0° |
C7 | C8 | H8 | 120.2° | 120.0° |
C8 | C9 | C10 | 120.9° | 120.3° |
C9 | C8 | H8 | 120.2° | 120.0° |
C8 | C9 | H9 | 119.5° | 119.9° |
C9 | C10 | N11 | 119.0° | 119.8° |
C10 | C9 | H9 | 119.6° | 119.8° |
C10 | N11 | C12 | 121.4° | 124.9° |
C10 | N11 | C15 | 126.0° | 124.9° |
C12 | N11 | C15 | 112.3° | 110.3° |
N11 | C12 | C13 | 105.2° | 105.1° |
N11 | C12 | H12 | 110.9° | 110.3° |
N11 | C12 | H12A | 110.9° | 110.3° |
N11 | C15 | C14 | 109.2° | 111.7° |
N11 | C15 | N16 | 133.1° | 130.1° |
C12 | C13 | C14 | 101.8° | 104.3° |
C13 | C12 | H12 | 110.9° | 110.3° |
C13 | C12 | H12A | 110.9° | 110.3° |
C12 | C13 | H13 | 112.1° | 110.4° |
C12 | C13 | H13A | 112.1° | 110.5° |
C13 | C14 | C15 | 110.7° | 108.5° |
C13 | C14 | C25 | 128.8° | 132.2° |
C14 | C13 | H13 | 112.1° | 110.5° |
C14 | C13 | H13A | 112.1° | 110.5° |
C15 | C14 | C25 | 120.6° | 119.3° |
C14 | C15 | N16 | 117.7° | 118.2° |
C14 | C25 | N24 | 117.9° | 118.9° |
C14 | C25 | C26 | 123.2° | 120.5° |
C15 | N16 | C17 | 120.9° | 121.0° |
N16 | C17 | N18 | 122.6° | 118.9° |
N16 | C17 | N24 | 121.1° | 122.1° |
N18 | C17 | N24 | 116.3° | 119.0° |
C17 | N18 | C19 | 119.4° | 111.0° |
C17 | N18 | C23 | 122.4° | 111.0° |
C17 | N24 | C25 | 121.8° | 120.4° |
C19 | N18 | C23 | 118.1° | 110.7° |
N18 | C19 | C20 | 111.2° | 109.2° |
N18 | C19 | H19 | 108.9° | 109.5° |
N18 | C19 | H19A | 108.9° | 109.5° |
N18 | C23 | C22 | 110.3° | 109.3° |
N18 | C23 | H23 | 109.2° | 109.5° |
N18 | C23 | H23A | 109.2° | 109.5° |
C19 | C20 | O21 | 115.4° | 109.2° |
C20 | C19 | H19 | 108.9° | 109.5° |
C20 | C19 | H19A | 108.9° | 109.5° |
C19 | C20 | H20 | 107.6° | 109.5° |
C19 | C20 | H20A | 107.5° | 109.5° |
C20 | O21 | C22 | 106.0° | 113.8° |
O21 | C20 | H20 | 107.5° | 109.5° |
O21 | C20 | H20A | 107.6° | 109.5° |
O21 | C22 | C23 | 103.5° | 109.2° |
O21 | C22 | H22 | 111.5° | 109.6° |
O21 | C22 | H22A | 111.5° | 109.5° |
C23 | C22 | H22 | 111.5° | 109.5° |
C23 | C22 | H22A | 111.5° | 109.5° |
C22 | C23 | H23 | 109.2° | 109.5° |
C22 | C23 | H23A | 109.2° | 109.5° |
N24 | C25 | C26 | 118.8° | 120.5° |
C25 | C26 | C27 | 118.3° | 120.1° |
C25 | C26 | C28 | 122.9° | 120.1° |
C27 | C26 | C28 | 118.8° | 119.8° |
C26 | C27 | C31 | 121.6° | 119.8° |
C26 | C27 | H27 | 119.2° | 120.1° |
C26 | C28 | C29 | 120.0° | 120.0° |
C26 | C28 | H28 | 120.0° | 120.0° |
C27 | C31 | C30 | 118.9° | 120.0° |
C27 | C31 | O32 | 119.7° | 120.0° |
C31 | C27 | H27 | 119.2° | 120.1° |
C28 | C29 | C30 | 120.6° | 120.2° |
C29 | C28 | H28 | 120.0° | 120.0° |
C28 | C29 | H29 | 119.7° | 119.9° |
C29 | C30 | C31 | 120.0° | 120.2° |
C30 | C29 | H29 | 119.7° | 119.9° |
C29 | C30 | H30 | 120.0° | 119.9° |
C30 | C31 | O32 | 121.4° | 120.0° |
C31 | C30 | H30 | 120.0° | 119.9° |
C31 | O32 | HO32 | 109.5° | 114.1° |
H12 | C12 | H12A | 108.0° | 110.4° |
H13 | C13 | H13A | 106.7° | 110.5° |
H19 | C19 | H19A | 110.0° | 109.6° |
H20 | C20 | H20A | 111.3° | 109.6° |
H22 | C22 | H22A | 107.4° | 109.5° |
H23 | C23 | H23A | 109.8° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C10 | H1 | 180.0° | 179.8° |
C1 | C2 | N3 | C7 | 179.1° | 180.0° |
C1 | C2 | N3 | C5 | 179.4° | 180.0° |
C1 | C2 | C7 | N6 | 179.6° | 180.0° |
C1 | C2 | C7 | C8 | 0.4° | 0.0° |
C2 | C1 | C10 | C9 | 0.2° | 0.1° |
C2 | C1 | C10 | N11 | 178.7° | 180.0° |
C10 | C1 | C2 | N3 | 179.7° | 180.0° |
C10 | C1 | C2 | C7 | 0.7° | 0.0° |
C1 | C10 | C9 | C8 | 0.6° | 0.1° |
C1 | C10 | C9 | N11 | 178.9° | 179.9° |
C1 | C10 | N11 | C12 | 157.9° | 179.9° |
C1 | C10 | N11 | C15 | 28.5° | 0.3° |
C1 | C10 | C9 | H9 | 179.4° | 180.0° |
C2 | N3 | C5 | N6 | 0.0° | 0.1° |
N3 | C2 | C7 | N6 | 0.4° | 0.0° |
N3 | C2 | C7 | C8 | 179.7° | 180.0° |
N3 | C2 | C1 | H1 | 0.2° | 0.2° |
C2 | N3 | C5 | H5 | 180.0° | 180.0° |
C7 | C2 | N3 | C5 | 0.2° | 0.0° |
C2 | C7 | N6 | C5 | 0.4° | 0.1° |
C2 | C7 | N6 | C8 | 179.9° | 180.0° |
C2 | C7 | C8 | C9 | 0.3° | 0.0° |
C7 | C2 | C1 | H1 | 179.3° | 179.8° |
C2 | C7 | N6 | HN6 | 179.6° | 180.0° |
C2 | C7 | C8 | H8 | 179.6° | 179.9° |
N3 | C5 | N6 | H5 | 180.0° | 179.9° |
N3 | C5 | N6 | C7 | 0.2° | 0.1° |
N3 | C5 | N6 | HN6 | 179.7° | 180.0° |
C5 | N6 | C7 | HN6 | 180.0° | 179.9° |
C5 | N6 | C7 | C8 | 179.7° | 180.0° |
N6 | C7 | C8 | C9 | 179.6° | 180.0° |
C7 | N6 | C5 | H5 | 179.8° | 180.0° |
N6 | C7 | C8 | H8 | 0.5° | 0.1° |
C7 | C8 | C9 | H8 | 180.0° | 179.9° |
C7 | C8 | C9 | C10 | 0.9° | 0.0° |
C8 | C7 | N6 | HN6 | 0.3° | 0.1° |
C7 | C8 | C9 | H9 | 179.1° | 179.9° |
C8 | C9 | C10 | H9 | 180.0° | 179.9° |
C8 | C9 | C10 | N11 | 179.5° | 180.0° |
C9 | C10 | N11 | C12 | 23.3° | 0.0° |
C9 | C10 | N11 | C15 | 150.3° | 179.6° |
C9 | C10 | C1 | H1 | 179.8° | 179.7° |
C10 | C9 | C8 | H8 | 179.1° | 179.9° |
C10 | N11 | C12 | C15 | 174.4° | 179.7° |
C10 | N11 | C12 | C13 | 165.5° | 180.0° |
C10 | N11 | C15 | C14 | 168.4° | 179.8° |
C10 | N11 | C15 | N16 | 11.3° | 0.0° |
N11 | C10 | C1 | H1 | 1.4° | 0.2° |
N11 | C10 | C9 | H9 | 0.5° | 0.1° |
C10 | N11 | C12 | H12 | 74.5° | 61.1° |
C10 | N11 | C12 | H12A | 45.5° | 61.1° |
N11 | C12 | C13 | H12 | 120.0° | 118.9° |
N11 | C12 | C13 | H12A | 120.0° | 118.9° |
N11 | C12 | C13 | C14 | 8.0° | 0.0° |
C12 | N11 | C15 | C14 | 5.6° | 0.5° |
C12 | N11 | C15 | N16 | 174.7° | 179.7° |
N11 | C12 | H12 | H12A | 121.7° | 122.1° |
N11 | C12 | C13 | H13 | 128.0° | 118.7° |
N11 | C12 | C13 | H13A | 112.0° | 118.8° |
C15 | N11 | C12 | C13 | 8.9° | 0.3° |
N11 | C15 | C14 | C13 | 0.1° | 0.5° |
N11 | C15 | C14 | N16 | 179.7° | 179.9° |
N11 | C15 | C14 | C25 | 179.9° | 179.7° |
N11 | C15 | N16 | C17 | 179.7° | 180.0° |
C15 | N11 | C12 | H12 | 111.1° | 119.2° |
C15 | N11 | C12 | H12A | 128.9° | 118.6° |
C12 | C13 | C14 | H13 | 120.0° | 118.7° |
C12 | C13 | C14 | H13A | 120.0° | 118.7° |
C12 | C13 | C14 | C15 | 5.3° | 0.3° |
C12 | C13 | C14 | C25 | 174.7° | 179.9° |
C13 | C12 | H12 | H12A | 121.7° | 122.2° |
C12 | C13 | H13 | H13A | 123.1° | 122.5° |
C13 | C14 | C15 | C25 | 180.0° | 179.8° |
C13 | C14 | C15 | N16 | 179.7° | 179.7° |
C13 | C14 | C25 | N24 | 179.4° | 179.1° |
C13 | C14 | C25 | C26 | 1.8° | 0.0° |
C14 | C13 | C12 | H12 | 112.0° | 118.9° |
C14 | C13 | C12 | H12A | 128.0° | 118.9° |
C14 | C13 | H13 | H13A | 123.1° | 122.6° |
C14 | C15 | N16 | C17 | 0.0° | 0.1° |
C15 | C14 | C25 | N24 | 0.6° | 0.7° |
C15 | C14 | C25 | C26 | 178.2° | 179.7° |
C15 | C14 | C13 | H13 | 125.2° | 119.0° |
C15 | C14 | C13 | H13A | 114.7° | 118.5° |
C25 | C14 | C15 | N16 | 0.3° | 0.2° |
C14 | C25 | N24 | C17 | 0.7° | 0.9° |
C14 | C25 | N24 | C26 | 177.7° | 179.1° |
C14 | C25 | C26 | C27 | 142.5° | 145.0° |
C14 | C25 | C26 | C28 | 36.1° | 35.3° |
C25 | C14 | C13 | H13 | 54.8° | 61.2° |
C25 | C14 | C13 | H13A | 65.3° | 61.3° |
C15 | N16 | C17 | N18 | 179.3° | 180.0° |
C15 | N16 | C17 | N24 | 0.1° | 0.1° |
N16 | C17 | N18 | N24 | 179.4° | 179.9° |
N16 | C17 | N18 | C19 | 173.9° | 180.0° |
N16 | C17 | N18 | C23 | 8.9° | 56.4° |
N16 | C17 | N24 | C25 | 0.4° | 0.6° |
C17 | N18 | C19 | C23 | 177.4° | 123.7° |
C17 | N18 | C19 | C20 | 157.4° | 177.6° |
C17 | N18 | C23 | C22 | 142.2° | 177.6° |
N18 | C17 | N24 | C25 | 179.0° | 179.4° |
C17 | N18 | C19 | H19 | 82.6° | 62.5° |
C17 | N18 | C19 | H19A | 37.4° | 57.7° |
C17 | N18 | C23 | H23 | 22.2° | 57.7° |
C17 | N18 | C23 | H23A | 97.9° | 62.4° |
N24 | C17 | N18 | C19 | 6.8° | 0.0° |
N24 | C17 | N18 | C23 | 170.5° | 123.6° |
C17 | N24 | C25 | C26 | 178.3° | 180.0° |
N18 | C19 | C20 | H19 | 120.0° | 119.9° |
N18 | C19 | C20 | H19A | 120.0° | 119.9° |
N18 | C19 | C20 | O21 | 36.1° | 56.9° |
C19 | N18 | C23 | C22 | 40.5° | 58.6° |
N18 | C19 | H19 | H19A | 119.3° | 120.1° |
N18 | C19 | C20 | H20 | 156.1° | 176.8° |
N18 | C19 | C20 | H20A | 83.9° | 63.1° |
C19 | N18 | C23 | H23 | 160.5° | 178.5° |
C19 | N18 | C23 | H23A | 79.4° | 61.3° |
C23 | N18 | C19 | C20 | 25.2° | 58.7° |
N18 | C23 | C22 | O21 | 64.9° | 56.8° |
N18 | C23 | C22 | H23 | 120.0° | 119.9° |
N18 | C23 | C22 | H23A | 120.0° | 120.0° |
C23 | N18 | C19 | H19 | 94.8° | 61.3° |
C23 | N18 | C19 | H19A | 145.2° | 178.5° |
N18 | C23 | C22 | H22 | 175.1° | 176.8° |
N18 | C23 | C22 | H22A | 55.1° | 63.1° |
N18 | C23 | H23 | H23A | 119.7° | 120.1° |
C19 | C20 | O21 | H20 | 120.0° | 119.9° |
C19 | C20 | O21 | H20A | 120.0° | 119.9° |
C19 | C20 | O21 | C22 | 64.2° | 58.7° |
C20 | C19 | H19 | H19A | 119.3° | 120.1° |
C19 | C20 | H20 | H20A | 117.6° | 120.1° |
C20 | O21 | C22 | C23 | 75.7° | 58.6° |
O21 | C20 | C19 | H19 | 83.9° | 63.1° |
O21 | C20 | C19 | H19A | 156.1° | 176.7° |
O21 | C20 | H20 | H20A | 117.6° | 120.2° |
C20 | O21 | C22 | H22 | 164.3° | 178.6° |
C20 | O21 | C22 | H22A | 44.2° | 61.2° |
O21 | C22 | C23 | H22 | 120.0° | 120.0° |
O21 | C22 | C23 | H22A | 120.0° | 119.9° |
C22 | O21 | C20 | H20 | 175.8° | 178.6° |
C22 | O21 | C20 | H20A | 55.8° | 61.2° |
O21 | C22 | H22 | H22A | 122.4° | 120.1° |
O21 | C22 | C23 | H23 | 175.1° | 176.7° |
O21 | C22 | C23 | H23A | 55.1° | 63.2° |
C23 | C22 | H22 | H22A | 122.4° | 120.1° |
C22 | C23 | H23 | H23A | 119.7° | 120.1° |
N24 | C25 | C26 | C27 | 35.0° | 34.1° |
N24 | C25 | C26 | C28 | 146.3° | 145.6° |
C25 | C26 | C27 | C28 | 178.7° | 179.8° |
C25 | C26 | C27 | C31 | 179.9° | 180.0° |
C25 | C26 | C28 | C29 | 179.3° | 180.0° |
C25 | C26 | C27 | H27 | 0.1° | 0.1° |
C25 | C26 | C28 | H28 | 0.7° | 0.0° |
C26 | C27 | C31 | H27 | 180.0° | 180.0° |
C27 | C26 | C28 | C29 | 0.6° | 0.2° |
C26 | C27 | C31 | C30 | 1.2° | 0.1° |
C26 | C27 | C31 | O32 | 179.9° | 179.9° |
C27 | C26 | C28 | H28 | 179.4° | 179.8° |
C28 | C26 | C27 | C31 | 1.2° | 0.2° |
C26 | C28 | C29 | H28 | 180.0° | 180.0° |
C26 | C28 | C29 | C30 | 0.0° | 0.0° |
C28 | C26 | C27 | H27 | 178.8° | 179.8° |
C26 | C28 | C29 | H29 | 180.0° | 180.0° |
C27 | C31 | C30 | C29 | 0.5° | 0.1° |
C27 | C31 | C30 | O32 | 178.7° | 179.9° |
C27 | C31 | C30 | H30 | 179.5° | 179.9° |
C27 | C31 | O32 | HO32 | 180.0° | 90.0° |
C28 | C29 | C30 | H29 | 180.0° | 179.9° |
C28 | C29 | C30 | C31 | 0.1° | 0.2° |
C28 | C29 | C30 | H30 | 179.9° | 180.0° |
C29 | C30 | C31 | H30 | 180.0° | 179.8° |
C29 | C30 | C31 | O32 | 179.2° | 179.7° |
C30 | C29 | C28 | H28 | 180.0° | 180.0° |
C30 | C31 | C27 | H27 | 178.9° | 180.0° |
C31 | C30 | C29 | H29 | 179.9° | 179.8° |
C30 | C31 | O32 | HO32 | 1.3° | 89.9° |
O32 | C31 | C27 | H27 | 0.1° | 0.1° |
O32 | C31 | C30 | H30 | 0.8° | 0.1° |
H5 | C5 | N6 | HN6 | 0.2° | 0.0° |
H8 | C8 | C9 | H9 | 0.9° | 0.0° |
H12 | C12 | C13 | H13 | 8.0° | 0.2° |
H12 | C12 | C13 | H13A | 128.0° | 122.3° |
H12A | C12 | C13 | H13 | 112.0° | 122.4° |
H12A | C12 | C13 | H13A | 8.0° | 0.1° |
H19 | C19 | C20 | H20 | 36.1° | 56.9° |
H19 | C19 | C20 | H20A | 156.1° | 177.0° |
H19A | C19 | C20 | H20 | 83.9° | 63.3° |
H19A | C19 | C20 | H20A | 36.1° | 56.8° |
H22 | C22 | C23 | H23 | 55.1° | 63.2° |
H22 | C22 | C23 | H23A | 64.9° | 56.9° |
H22A | C22 | C23 | H23 | 64.9° | 56.9° |
H22A | C22 | C23 | H23A | 175.1° | 177.0° |
H28 | C28 | C29 | H29 | 0.0° | 0.0° |
H29 | C29 | C30 | H30 | 0.1° | 0.0° |