B3N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | C13 | doub | 1.22Å | 1.23Å | |
| C13 | C14 | sing | 1.47Å | 1.51Å | |
| C13 | N12 | sing | 1.35Å | 1.33Å | |
| C14 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | N20 | sing | 1.39Å | 1.41Å | |
| C17 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| N20 | C22 | sing | 1.47Å | 1.46Å | |
| N20 | C21 | sing | 1.47Å | 1.46Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N12 | C10 | sing | 1.46Å | 1.46Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C5 | C1 | sing | 1.51Å | 1.52Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C1 | O2 | doub | 1.21Å | 1.22Å | |
| C1 | N3 | sing | 1.35Å | 1.32Å | |
| N3 | O4 | sing | 1.42Å | 1.23Å | |
| N3 | H24 | sing | 0.97Å | 1.00Å | |
| O4 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | C13 | C14 | 118.6° | 120.0° |
| O23 | C13 | N12 | 121.8° | 120.0° |
| C14 | C13 | N12 | 119.6° | 120.0° |
| C13 | C14 | C15 | 121.0° | 120.1° |
| C13 | C14 | C19 | 119.7° | 120.1° |
| C13 | N12 | C10 | 124.7° | 120.0° |
| C13 | N12 | H12 | 117.7° | 120.0° |
| C15 | C14 | C19 | 119.2° | 119.9° |
| C14 | C15 | C16 | 120.0° | 119.9° |
| C14 | C15 | H15 | 120.0° | 120.0° |
| C14 | C19 | C18 | 120.8° | 119.9° |
| C14 | C19 | H19 | 119.6° | 120.1° |
| C16 | C15 | H15 | 120.0° | 120.0° |
| C15 | C16 | C17 | 121.1° | 120.1° |
| C15 | C16 | H16 | 119.5° | 119.9° |
| C17 | C16 | H16 | 119.5° | 120.0° |
| C16 | C17 | N20 | 121.5° | 119.9° |
| C16 | C17 | C18 | 118.8° | 120.2° |
| N20 | C17 | C18 | 119.7° | 119.9° |
| C17 | N20 | C22 | 122.5° | 120.0° |
| C17 | N20 | C21 | 119.6° | 120.1° |
| C17 | C18 | C19 | 120.1° | 120.0° |
| C17 | C18 | H18 | 120.0° | 120.0° |
| C22 | N20 | C21 | 117.9° | 120.0° |
| N20 | C22 | H221 | 109.5° | 109.5° |
| N20 | C22 | H222 | 109.5° | 109.5° |
| N20 | C22 | H223 | 109.5° | 109.5° |
| N20 | C21 | H211 | 109.5° | 109.4° |
| N20 | C21 | H212 | 109.5° | 109.5° |
| N20 | C21 | H213 | 109.5° | 109.4° |
| H221 | C22 | H222 | 109.5° | 109.4° |
| H221 | C22 | H223 | 109.5° | 109.5° |
| H222 | C22 | H223 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H211 | C21 | H213 | 109.4° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.5° |
| C19 | C18 | H18 | 119.9° | 120.0° |
| C18 | C19 | H19 | 119.6° | 120.0° |
| C10 | N12 | H12 | 117.7° | 120.0° |
| N12 | C10 | C9 | 113.7° | 109.5° |
| N12 | C10 | H101 | 108.1° | 109.5° |
| N12 | C10 | H102 | 108.1° | 109.5° |
| C9 | C10 | H101 | 108.1° | 109.5° |
| C9 | C10 | H102 | 108.0° | 109.5° |
| C10 | C9 | C8 | 110.7° | 109.5° |
| C10 | C9 | H91 | 109.1° | 109.4° |
| C10 | C9 | H92 | 109.1° | 109.5° |
| H101 | C10 | H102 | 110.8° | 109.5° |
| C8 | C9 | H91 | 109.0° | 109.5° |
| C8 | C9 | H92 | 109.1° | 109.5° |
| C9 | C8 | C7 | 111.9° | 109.5° |
| C9 | C8 | H81 | 108.7° | 109.5° |
| C9 | C8 | H82 | 108.7° | 109.5° |
| H91 | C9 | H92 | 109.9° | 109.5° |
| C7 | C8 | H81 | 108.7° | 109.5° |
| C7 | C8 | H82 | 108.7° | 109.4° |
| C8 | C7 | C6 | 113.2° | 109.5° |
| C8 | C7 | H71 | 108.2° | 109.4° |
| C8 | C7 | H72 | 108.2° | 109.5° |
| H81 | C8 | H82 | 110.3° | 109.5° |
| C6 | C7 | H71 | 108.3° | 109.5° |
| C6 | C7 | H72 | 108.2° | 109.5° |
| C7 | C6 | C5 | 111.0° | 109.5° |
| C7 | C6 | H61 | 109.0° | 109.5° |
| C7 | C6 | H62 | 109.0° | 109.5° |
| H71 | C7 | H72 | 110.7° | 109.5° |
| C5 | C6 | H61 | 109.0° | 109.5° |
| C5 | C6 | H62 | 109.0° | 109.4° |
| C6 | C5 | C1 | 109.1° | 109.4° |
| C6 | C5 | H51 | 109.6° | 109.5° |
| C6 | C5 | H52 | 109.6° | 109.4° |
| H61 | C6 | H62 | 110.0° | 109.4° |
| C1 | C5 | H51 | 109.6° | 109.5° |
| C1 | C5 | H52 | 109.6° | 109.5° |
| C5 | C1 | O2 | 121.9° | 120.0° |
| C5 | C1 | N3 | 117.0° | 120.0° |
| H51 | C5 | H52 | 109.3° | 109.5° |
| O2 | C1 | N3 | 121.1° | 120.0° |
| C1 | N3 | O4 | 120.4° | 120.0° |
| C1 | N3 | H24 | 119.8° | 120.0° |
| O4 | N3 | H24 | 119.8° | 120.0° |
| N3 | O4 | H25 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | C13 | C14 | N12 | 178.9° | 179.7° |
| O23 | C13 | C14 | C15 | 165.8° | 0.1° |
| O23 | C13 | C14 | C19 | 15.0° | 179.7° |
| O23 | C13 | N12 | C10 | 1.7° | 0.0° |
| O23 | C13 | N12 | H12 | 178.3° | 180.0° |
| C13 | C14 | C15 | C19 | 179.2° | 179.8° |
| C13 | C14 | C15 | C16 | 179.7° | 180.0° |
| C13 | C14 | C15 | H15 | 0.3° | 0.0° |
| C13 | C14 | C19 | C18 | 179.9° | 179.7° |
| C13 | C14 | C19 | H19 | 0.1° | 0.1° |
| C14 | C13 | N12 | C10 | 177.1° | 179.7° |
| C14 | C13 | N12 | H12 | 2.9° | 0.3° |
| N12 | C13 | C14 | C15 | 15.3° | 179.8° |
| N12 | C13 | C14 | C19 | 163.9° | 0.0° |
| C13 | N12 | C10 | H12 | 180.0° | 180.0° |
| C13 | N12 | C10 | C9 | 96.4° | 180.0° |
| C13 | N12 | C10 | H101 | 23.6° | 60.0° |
| C13 | N12 | C10 | H102 | 143.6° | 60.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.1° |
| C14 | C15 | C16 | H16 | 179.7° | 180.0° |
| C15 | C14 | C19 | C18 | 0.7° | 0.5° |
| C15 | C14 | C19 | H19 | 179.3° | 179.7° |
| C19 | C14 | C15 | C16 | 0.5° | 0.2° |
| C19 | C14 | C15 | H15 | 179.5° | 179.8° |
| C14 | C19 | C18 | C17 | 0.7° | 0.5° |
| C14 | C19 | C18 | H19 | 180.0° | 179.8° |
| C14 | C19 | C18 | H18 | 179.2° | 179.7° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | N20 | 179.5° | 180.0° |
| C15 | C16 | C17 | C18 | 0.3° | 0.1° |
| H15 | C15 | C16 | C17 | 179.7° | 179.9° |
| H15 | C15 | C16 | H16 | 0.3° | 0.1° |
| C16 | C17 | N20 | C18 | 179.2° | 180.0° |
| C16 | C17 | N20 | C22 | 1.9° | 0.0° |
| C16 | C17 | N20 | C21 | 179.8° | 179.9° |
| C16 | C17 | C18 | C19 | 0.5° | 0.2° |
| C16 | C17 | C18 | H18 | 179.5° | 180.0° |
| H16 | C16 | C17 | N20 | 0.5° | 0.1° |
| H16 | C16 | C17 | C18 | 179.7° | 180.0° |
| C17 | N20 | C22 | C21 | 178.3° | 180.0° |
| C17 | N20 | C22 | H221 | 180.0° | 90.0° |
| C17 | N20 | C22 | H222 | 60.0° | 150.1° |
| C17 | N20 | C22 | H223 | 60.0° | 30.0° |
| C17 | N20 | C21 | H211 | 180.0° | 60.0° |
| C17 | N20 | C21 | H212 | 60.0° | 180.0° |
| C17 | N20 | C21 | H213 | 60.0° | 59.9° |
| N20 | C17 | C18 | C19 | 179.7° | 179.8° |
| N20 | C17 | C18 | H18 | 0.3° | 0.1° |
| C18 | C17 | N20 | C22 | 177.3° | 180.0° |
| C18 | C17 | N20 | C21 | 1.0° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.8° |
| C17 | C18 | C19 | H19 | 179.3° | 179.7° |
| N20 | C22 | H221 | H222 | 120.0° | 120.0° |
| N20 | C22 | H221 | H223 | 120.0° | 120.0° |
| N20 | C22 | H222 | H223 | 120.0° | 120.0° |
| C22 | N20 | C21 | H211 | 1.6° | 120.1° |
| C22 | N20 | C21 | H212 | 121.7° | 0.0° |
| C22 | N20 | C21 | H213 | 118.3° | 120.0° |
| C21 | N20 | C22 | H221 | 1.7° | 89.9° |
| C21 | N20 | C22 | H222 | 118.3° | 30.0° |
| C21 | N20 | C22 | H223 | 121.7° | 150.0° |
| N20 | C21 | H211 | H212 | 120.0° | 120.0° |
| N20 | C21 | H211 | H213 | 120.0° | 119.9° |
| N20 | C21 | H212 | H213 | 120.0° | 120.0° |
| H221 | C22 | H222 | H223 | 120.0° | 120.0° |
| H211 | C21 | H212 | H213 | 120.0° | 120.0° |
| H18 | C18 | C19 | H19 | 0.7° | 0.1° |
| N12 | C10 | C9 | H101 | 120.0° | 120.0° |
| N12 | C10 | C9 | H102 | 120.0° | 120.0° |
| N12 | C10 | H101 | H102 | 118.3° | 120.0° |
| N12 | C10 | C9 | C8 | 83.9° | 180.0° |
| N12 | C10 | C9 | H91 | 156.2° | 60.0° |
| N12 | C10 | C9 | H92 | 36.2° | 60.0° |
| H12 | N12 | C10 | C9 | 83.6° | 0.0° |
| H12 | N12 | C10 | H101 | 156.4° | 120.0° |
| H12 | N12 | C10 | H102 | 36.4° | 120.0° |
| C9 | C10 | H101 | H102 | 118.2° | 120.0° |
| C10 | C9 | C8 | H91 | 120.0° | 120.0° |
| C10 | C9 | C8 | H92 | 120.0° | 120.0° |
| C10 | C9 | H91 | H92 | 119.5° | 119.9° |
| C10 | C9 | C8 | C7 | 178.9° | 180.0° |
| C10 | C9 | C8 | H81 | 61.1° | 60.0° |
| C10 | C9 | C8 | H82 | 58.9° | 60.0° |
| H101 | C10 | C9 | C8 | 36.1° | 60.0° |
| H101 | C10 | C9 | H91 | 83.8° | 180.0° |
| H101 | C10 | C9 | H92 | 156.2° | 60.0° |
| H102 | C10 | C9 | C8 | 156.1° | 60.0° |
| H102 | C10 | C9 | H91 | 36.1° | 60.1° |
| H102 | C10 | C9 | H92 | 83.8° | 180.0° |
| C8 | C9 | H91 | H92 | 119.5° | 120.0° |
| C9 | C8 | C7 | H81 | 120.0° | 120.0° |
| C9 | C8 | C7 | H82 | 120.0° | 120.0° |
| C9 | C8 | H81 | H82 | 119.0° | 120.0° |
| C9 | C8 | C7 | C6 | 114.2° | 180.0° |
| C9 | C8 | C7 | H71 | 125.8° | 60.0° |
| C9 | C8 | C7 | H72 | 5.8° | 60.0° |
| H91 | C9 | C8 | C7 | 58.9° | 60.0° |
| H91 | C9 | C8 | H81 | 178.9° | 180.0° |
| H91 | C9 | C8 | H82 | 61.1° | 59.9° |
| H92 | C9 | C8 | C7 | 61.1° | 60.0° |
| H92 | C9 | C8 | H81 | 58.9° | 60.0° |
| H92 | C9 | C8 | H82 | 178.9° | 180.0° |
| C7 | C8 | H81 | H82 | 119.0° | 120.0° |
| C8 | C7 | C6 | H71 | 120.0° | 120.0° |
| C8 | C7 | C6 | H72 | 120.0° | 120.0° |
| C8 | C7 | H71 | H72 | 118.5° | 120.0° |
| C8 | C7 | C6 | C5 | 175.5° | 180.0° |
| C8 | C7 | C6 | H61 | 55.5° | 60.0° |
| C8 | C7 | C6 | H62 | 64.5° | 60.0° |
| H81 | C8 | C7 | C6 | 5.8° | 60.0° |
| H81 | C8 | C7 | H71 | 114.2° | 180.0° |
| H81 | C8 | C7 | H72 | 125.8° | 60.0° |
| H82 | C8 | C7 | C6 | 125.8° | 60.0° |
| H82 | C8 | C7 | H71 | 5.8° | 60.0° |
| H82 | C8 | C7 | H72 | 114.2° | 180.0° |
| C6 | C7 | H71 | H72 | 118.5° | 120.0° |
| C7 | C6 | C5 | H61 | 120.0° | 120.0° |
| C7 | C6 | C5 | H62 | 120.0° | 120.0° |
| C7 | C6 | H61 | H62 | 119.4° | 120.0° |
| C7 | C6 | C5 | C1 | 98.0° | 180.0° |
| C7 | C6 | C5 | H51 | 22.0° | 59.9° |
| C7 | C6 | C5 | H52 | 142.0° | 60.0° |
| H71 | C7 | C6 | C5 | 64.5° | 60.0° |
| H71 | C7 | C6 | H61 | 175.5° | 180.0° |
| H71 | C7 | C6 | H62 | 55.5° | 60.0° |
| H72 | C7 | C6 | C5 | 55.6° | 60.0° |
| H72 | C7 | C6 | H61 | 64.4° | 60.0° |
| H72 | C7 | C6 | H62 | 175.6° | 180.0° |
| C5 | C6 | H61 | H62 | 119.4° | 120.0° |
| C6 | C5 | C1 | H51 | 120.0° | 120.0° |
| C6 | C5 | C1 | H52 | 120.0° | 119.9° |
| C6 | C5 | H51 | H52 | 120.2° | 119.9° |
| C6 | C5 | C1 | O2 | 59.9° | 0.0° |
| C6 | C5 | C1 | N3 | 120.0° | 180.0° |
| H61 | C6 | C5 | C1 | 141.9° | 60.0° |
| H61 | C6 | C5 | H51 | 98.1° | 180.0° |
| H61 | C6 | C5 | H52 | 21.9° | 60.0° |
| H62 | C6 | C5 | C1 | 22.0° | 60.0° |
| H62 | C6 | C5 | H51 | 142.0° | 60.1° |
| H62 | C6 | C5 | H52 | 98.0° | 180.0° |
| C1 | C5 | H51 | H52 | 120.2° | 120.0° |
| C5 | C1 | O2 | N3 | 179.9° | 180.0° |
| C5 | C1 | N3 | O4 | 169.9° | 180.0° |
| C5 | C1 | N3 | H24 | 10.1° | 0.0° |
| H51 | C5 | C1 | O2 | 179.9° | 120.0° |
| H51 | C5 | C1 | N3 | 0.0° | 60.0° |
| H52 | C5 | C1 | O2 | 60.1° | 120.0° |
| H52 | C5 | C1 | N3 | 120.0° | 60.1° |
| O2 | C1 | N3 | O4 | 10.0° | 0.0° |
| O2 | C1 | N3 | H24 | 170.0° | 180.0° |
| C1 | N3 | O4 | H24 | 180.0° | 180.0° |
| C1 | N3 | O4 | H25 | 4.7° | 180.0° |
| H24 | N3 | O4 | H25 | 175.3° | 0.0° |
