NB3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.46Å | 1.46Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C7 | sing | 1.51Å | 1.52Å | |
| N3 | N2 | sing | 1.40Å | 1.38Å | Aromatic |
| N3 | C4 | doub | 1.30Å | 1.34Å | Aromatic |
| N2 | C16 | sing | 1.37Å | 1.37Å | Aromatic |
| N6 | C7 | sing | 1.35Å | 1.33Å | |
| N6 | C5 | sing | 1.47Å | 1.45Å | |
| C7 | O8 | doub | 1.21Å | 1.23Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C4 | C11 | sing | 1.46Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C11 | sing | 1.41Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.37Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.36Å | 1.39Å | Aromatic |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C5 | H20 | sing | 1.09Å | 1.10Å | |
| C5 | H21 | sing | 1.09Å | 1.10Å | |
| C10 | H24 | sing | 1.09Å | 1.10Å | |
| C10 | H25 | sing | 1.09Å | 1.10Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H26 | sing | 1.08Å | 1.08Å | |
| C13 | H27 | sing | 1.08Å | 1.08Å | |
| C14 | H28 | sing | 1.08Å | 1.08Å | |
| C15 | H29 | sing | 1.08Å | 1.08Å | |
| C9 | H23 | sing | 1.09Å | 1.10Å | |
| C9 | H30 | sing | 1.09Å | 1.10Å | |
| N6 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N2 | N3 | 120.1° | 125.5° |
| C1 | N2 | C16 | 129.8° | 125.5° |
| N2 | C1 | H18 | 109.5° | 109.5° |
| N2 | C1 | H19 | 109.5° | 109.4° |
| N2 | C1 | H17 | 109.5° | 109.5° |
| C10 | C9 | C7 | 114.9° | 109.4° |
| C9 | C10 | H24 | 109.5° | 109.5° |
| C9 | C10 | H25 | 109.5° | 109.5° |
| C9 | C10 | H1 | 109.5° | 109.4° |
| C10 | C9 | H23 | 108.1° | 109.5° |
| C10 | C9 | H30 | 108.1° | 109.5° |
| C9 | C7 | N6 | 115.2° | 120.0° |
| C9 | C7 | O8 | 121.9° | 120.0° |
| C7 | C9 | H23 | 108.1° | 109.5° |
| C7 | C9 | H30 | 108.1° | 109.5° |
| N2 | N3 | C4 | 106.1° | 110.1° |
| N3 | N2 | C16 | 110.1° | 109.1° |
| N3 | C4 | C5 | 121.1° | 126.1° |
| N3 | C4 | C11 | 110.9° | 107.8° |
| N2 | C16 | C15 | 131.9° | 133.9° |
| N2 | C16 | C11 | 106.7° | 106.7° |
| C7 | N6 | C5 | 122.2° | 120.0° |
| N6 | C7 | O8 | 123.0° | 120.0° |
| C7 | N6 | H22 | 118.9° | 120.0° |
| N6 | C5 | C4 | 112.6° | 109.5° |
| N6 | C5 | H20 | 108.7° | 109.4° |
| N6 | C5 | H21 | 108.7° | 109.5° |
| C5 | N6 | H22 | 118.9° | 120.0° |
| C5 | C4 | C11 | 128.0° | 126.1° |
| C4 | C5 | H20 | 108.7° | 109.5° |
| C4 | C5 | H21 | 108.7° | 109.5° |
| C4 | C11 | C16 | 106.2° | 106.3° |
| C4 | C11 | C12 | 135.4° | 134.1° |
| C15 | C16 | C11 | 121.5° | 119.4° |
| C16 | C15 | C14 | 119.3° | 119.9° |
| C16 | C15 | H29 | 120.3° | 120.1° |
| C16 | C11 | C12 | 118.4° | 119.6° |
| C15 | C14 | C13 | 120.0° | 120.8° |
| C15 | C14 | H28 | 120.0° | 119.6° |
| C14 | C15 | H29 | 120.4° | 120.1° |
| C11 | C12 | C13 | 120.6° | 119.7° |
| C11 | C12 | H26 | 119.7° | 120.2° |
| C14 | C13 | C12 | 120.4° | 120.6° |
| C14 | C13 | H27 | 119.8° | 119.7° |
| C13 | C14 | H28 | 120.0° | 119.6° |
| C13 | C12 | H26 | 119.7° | 120.2° |
| C12 | C13 | H27 | 119.8° | 119.7° |
| H18 | C1 | H19 | 109.5° | 109.5° |
| H18 | C1 | H17 | 109.5° | 109.5° |
| H19 | C1 | H17 | 109.5° | 109.5° |
| H20 | C5 | H21 | 109.4° | 109.4° |
| H24 | C10 | H25 | 109.5° | 109.5° |
| H24 | C10 | H1 | 109.5° | 109.5° |
| H25 | C10 | H1 | 109.5° | 109.4° |
| H23 | C9 | H30 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N2 | N3 | C16 | 180.0° | 179.9° |
| C1 | N2 | N3 | C4 | 180.0° | 180.0° |
| C1 | N2 | C16 | C15 | 0.1° | 0.2° |
| C1 | N2 | C16 | C11 | 180.0° | 179.8° |
| N2 | C1 | H18 | H19 | 120.0° | 119.9° |
| N2 | C1 | H18 | H17 | 120.0° | 120.0° |
| N2 | C1 | H19 | H17 | 120.0° | 120.0° |
| C10 | C9 | C7 | H23 | 120.8° | 120.0° |
| C10 | C9 | C7 | H30 | 120.8° | 119.9° |
| C10 | C9 | C7 | N6 | 140.4° | 180.0° |
| C10 | C9 | C7 | O8 | 39.7° | 0.0° |
| C9 | C10 | H24 | H25 | 120.0° | 120.0° |
| C9 | C10 | H24 | H1 | 120.0° | 120.0° |
| C9 | C10 | H25 | H1 | 120.0° | 119.9° |
| C10 | C9 | H23 | H30 | 117.5° | 120.0° |
| C9 | C7 | N6 | O8 | 179.9° | 180.0° |
| C9 | C7 | N6 | C5 | 171.6° | 180.0° |
| C7 | C9 | C10 | H24 | 180.0° | 60.0° |
| C7 | C9 | C10 | H25 | 60.0° | 60.1° |
| C7 | C9 | C10 | H1 | 60.0° | 180.0° |
| C7 | C9 | H23 | H30 | 117.5° | 120.0° |
| C9 | C7 | N6 | H22 | 8.4° | 0.1° |
| N2 | N3 | C4 | C5 | 180.0° | 179.8° |
| N2 | N3 | C4 | C11 | 0.0° | 0.3° |
| N3 | N2 | C16 | C15 | 179.9° | 179.9° |
| N3 | N2 | C16 | C11 | 0.0° | 0.1° |
| N3 | N2 | C1 | H18 | 0.0° | 90.0° |
| N3 | N2 | C1 | H19 | 120.0° | 150.0° |
| N3 | N2 | C1 | H17 | 120.0° | 30.0° |
| C4 | N3 | N2 | C16 | 0.0° | 0.1° |
| N3 | C4 | C5 | N6 | 95.6° | 90.0° |
| N3 | C4 | C5 | C11 | 180.0° | 180.0° |
| N3 | C4 | C11 | C16 | 0.0° | 0.3° |
| N3 | C4 | C11 | C12 | 179.9° | 180.0° |
| N3 | C4 | C5 | H20 | 24.9° | 150.0° |
| N3 | C4 | C5 | H21 | 143.9° | 30.0° |
| N2 | C16 | C11 | C4 | 0.0° | 0.2° |
| N2 | C16 | C15 | C11 | 179.9° | 180.0° |
| N2 | C16 | C15 | C14 | 179.9° | 180.0° |
| N2 | C16 | C11 | C12 | 180.0° | 180.0° |
| C16 | N2 | C1 | H18 | 180.0° | 90.1° |
| C16 | N2 | C1 | H19 | 60.0° | 29.9° |
| C16 | N2 | C1 | H17 | 60.0° | 149.9° |
| N2 | C16 | C15 | H29 | 0.1° | 0.0° |
| C7 | N6 | C5 | H22 | 180.0° | 179.9° |
| C7 | N6 | C5 | C4 | 106.5° | 180.0° |
| C7 | N6 | C5 | H20 | 133.1° | 60.0° |
| C7 | N6 | C5 | H21 | 14.0° | 60.0° |
| N6 | C7 | C9 | H23 | 19.6° | 60.0° |
| N6 | C7 | C9 | H30 | 98.8° | 60.1° |
| C5 | N6 | C7 | O8 | 8.3° | 0.0° |
| N6 | C5 | C4 | H20 | 120.5° | 120.0° |
| N6 | C5 | C4 | H21 | 120.5° | 120.0° |
| N6 | C5 | C4 | C11 | 84.4° | 90.0° |
| N6 | C5 | H20 | H21 | 118.5° | 119.9° |
| O8 | C7 | C9 | H23 | 160.5° | 120.0° |
| O8 | C7 | C9 | H30 | 81.1° | 120.0° |
| O8 | C7 | N6 | H22 | 171.7° | 180.0° |
| C5 | C4 | C11 | C16 | 180.0° | 179.7° |
| C5 | C4 | C11 | C12 | 0.1° | 0.0° |
| C4 | C5 | H20 | H21 | 118.6° | 120.0° |
| C4 | C5 | N6 | H22 | 73.5° | 0.1° |
| C4 | C11 | C16 | C15 | 180.0° | 179.7° |
| C4 | C11 | C16 | C12 | 179.9° | 179.7° |
| C4 | C11 | C12 | C13 | 180.0° | 179.7° |
| C11 | C4 | C5 | H20 | 155.1° | 30.0° |
| C11 | C4 | C5 | H21 | 36.1° | 150.0° |
| C4 | C11 | C12 | H26 | 0.0° | 0.3° |
| C16 | C15 | C14 | H29 | 180.0° | 180.0° |
| C15 | C16 | C11 | C12 | 0.1° | 0.0° |
| C16 | C15 | C14 | C13 | 0.2° | 0.1° |
| C16 | C15 | C14 | H28 | 179.8° | 180.0° |
| C11 | C16 | C15 | C14 | 0.2° | 0.1° |
| C16 | C11 | C12 | C13 | 0.1° | 0.0° |
| C16 | C11 | C12 | H26 | 179.9° | 180.0° |
| C11 | C16 | C15 | H29 | 179.8° | 180.0° |
| C15 | C14 | C13 | H28 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C15 | C14 | C13 | H27 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H26 | 180.0° | 180.0° |
| C11 | C12 | C13 | H27 | 179.9° | 180.0° |
| C14 | C13 | C12 | H27 | 180.0° | 180.0° |
| C14 | C13 | C12 | H26 | 179.9° | 180.0° |
| C13 | C14 | C15 | H29 | 179.8° | 180.0° |
| C12 | C13 | C14 | H28 | 179.8° | 179.9° |
| H18 | C1 | H19 | H17 | 120.0° | 120.0° |
| H20 | C5 | N6 | H22 | 46.9° | 120.1° |
| H21 | C5 | N6 | H22 | 166.0° | 120.0° |
| H24 | C10 | H25 | H1 | 120.0° | 120.0° |
| H24 | C10 | C9 | H23 | 59.2° | 180.0° |
| H24 | C10 | C9 | H30 | 59.2° | 59.9° |
| H25 | C10 | C9 | H23 | 60.8° | 60.0° |
| H25 | C10 | C9 | H30 | 179.2° | 180.0° |
| H1 | C10 | C9 | H23 | 179.2° | 60.0° |
| H1 | C10 | C9 | H30 | 60.8° | 60.1° |
| H26 | C12 | C13 | H27 | 0.1° | 0.0° |
| H27 | C13 | C14 | H28 | 0.1° | 0.1° |
| H28 | C14 | C15 | H29 | 0.2° | 0.1° |
