NB0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C13 | doub | 1.22Å | 1.23Å | |
| C13 | N2 | sing | 1.34Å | 1.37Å | |
| C13 | C12 | sing | 1.46Å | 1.42Å | |
| N2 | C14 | sing | 1.38Å | 1.39Å | |
| C12 | C11 | doub | 1.37Å | 1.36Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C19 | sing | 1.41Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C19 | sing | 1.47Å | 1.46Å | |
| C11 | C10 | sing | 1.48Å | 1.49Å | |
| C19 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| O | C10 | doub | 1.21Å | 1.22Å | |
| C10 | N1 | sing | 1.35Å | 1.35Å | |
| C16 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.37Å | 1.39Å | Aromatic |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| N1 | C7 | sing | 1.47Å | 1.47Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C9 | N | sing | 1.47Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | N | sing | 1.47Å | 1.47Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| N | C5 | sing | 1.40Å | 1.43Å | |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C | F | sing | 1.35Å | 1.35Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H17 | sing | 1.08Å | 1.08Å | |
| C1 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C13 | N2 | 120.2° | 119.5° |
| O1 | C13 | C12 | 123.7° | 119.5° |
| N2 | C13 | C12 | 115.9° | 121.0° |
| C13 | N2 | C14 | 124.4° | 121.3° |
| C13 | N2 | H11 | 117.8° | 119.3° |
| C13 | C12 | C11 | 123.4° | 119.5° |
| C13 | C12 | H10 | 118.3° | 120.3° |
| N2 | C14 | C15 | 120.6° | 120.4° |
| N2 | C14 | C19 | 119.4° | 120.2° |
| C14 | N2 | H11 | 117.8° | 119.3° |
| C12 | C11 | C19 | 119.3° | 118.5° |
| C12 | C11 | C10 | 118.0° | 120.7° |
| C11 | C12 | H10 | 118.3° | 120.3° |
| C15 | C14 | C19 | 120.1° | 119.4° |
| C14 | C15 | C16 | 119.7° | 119.8° |
| C14 | C15 | H8 | 120.2° | 120.2° |
| C14 | C19 | C11 | 117.5° | 119.5° |
| C14 | C19 | C18 | 119.0° | 119.9° |
| C15 | C16 | C17 | 120.6° | 120.6° |
| C16 | C15 | H8 | 120.2° | 120.1° |
| C15 | C16 | H13 | 119.7° | 119.7° |
| C19 | C11 | C10 | 122.6° | 120.8° |
| C11 | C19 | C18 | 123.4° | 120.7° |
| C11 | C10 | O | 118.7° | 120.0° |
| C11 | C10 | N1 | 119.4° | 120.0° |
| C19 | C18 | C17 | 120.1° | 119.8° |
| C19 | C18 | H12 | 119.9° | 120.1° |
| O | C10 | N1 | 122.0° | 120.0° |
| C10 | N1 | C8 | 124.5° | 120.9° |
| C10 | N1 | C7 | 121.7° | 120.9° |
| C16 | C17 | C18 | 120.5° | 120.5° |
| C16 | C17 | H9 | 119.7° | 119.7° |
| C17 | C16 | H13 | 119.7° | 119.6° |
| C18 | C17 | H9 | 119.7° | 119.7° |
| C17 | C18 | H12 | 119.9° | 120.1° |
| C8 | N1 | C7 | 113.7° | 118.2° |
| N1 | C8 | C9 | 110.2° | 108.5° |
| N1 | C8 | H6 | 109.3° | 109.6° |
| N1 | C8 | H7 | 109.3° | 109.6° |
| N1 | C7 | C6 | 109.9° | 108.5° |
| N1 | C7 | H4 | 109.4° | 109.6° |
| N1 | C7 | H5 | 109.3° | 109.6° |
| C8 | C9 | N | 110.4° | 109.3° |
| C9 | C8 | H6 | 109.3° | 109.6° |
| C9 | C8 | H7 | 109.3° | 109.8° |
| C8 | C9 | H14 | 109.3° | 109.5° |
| C8 | C9 | H15 | 109.2° | 109.5° |
| C9 | N | C6 | 112.5° | 111.3° |
| C9 | N | C5 | 118.5° | 111.0° |
| N | C9 | H14 | 109.2° | 109.5° |
| N | C9 | H15 | 109.3° | 109.5° |
| C7 | C6 | N | 110.5° | 109.3° |
| C7 | C6 | H2 | 109.2° | 109.5° |
| C7 | C6 | H3 | 109.2° | 109.5° |
| C6 | C7 | H4 | 109.3° | 109.6° |
| C6 | C7 | H5 | 109.4° | 109.6° |
| C6 | N | C5 | 118.0° | 111.0° |
| N | C6 | H2 | 109.2° | 109.5° |
| N | C6 | H3 | 109.2° | 109.5° |
| C3 | C4 | C5 | 120.2° | 120.0° |
| C4 | C3 | C2 | 120.8° | 120.1° |
| C3 | C4 | H1 | 119.9° | 120.0° |
| C4 | C3 | H16 | 119.6° | 120.0° |
| C4 | C5 | N | 122.4° | 120.1° |
| C4 | C5 | C | 117.3° | 119.9° |
| C5 | C4 | H1 | 119.9° | 120.0° |
| N | C5 | C | 120.3° | 120.0° |
| C3 | C2 | C1 | 120.5° | 120.2° |
| C2 | C3 | H16 | 119.6° | 120.0° |
| C3 | C2 | H17 | 119.8° | 119.9° |
| C5 | C | C1 | 122.8° | 119.8° |
| C5 | C | F | 118.6° | 120.1° |
| C2 | C1 | C | 118.4° | 120.1° |
| C1 | C2 | H17 | 119.8° | 119.9° |
| C2 | C1 | H18 | 120.8° | 120.0° |
| C1 | C | F | 118.6° | 120.1° |
| C | C1 | H18 | 120.8° | 119.9° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.8° |
| H6 | C8 | H7 | 109.5° | 109.7° |
| H14 | C9 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C13 | N2 | C12 | 176.8° | 179.7° |
| O1 | C13 | N2 | C14 | 175.4° | 179.7° |
| O1 | C13 | C12 | C11 | 175.2° | 179.7° |
| O1 | C13 | C12 | H10 | 4.9° | 0.3° |
| O1 | C13 | N2 | H11 | 4.6° | 0.2° |
| C13 | N2 | C14 | H11 | 180.0° | 179.9° |
| N2 | C13 | C12 | C11 | 1.6° | 0.0° |
| C13 | N2 | C14 | C15 | 178.9° | 180.0° |
| C13 | N2 | C14 | C19 | 0.2° | 0.0° |
| N2 | C13 | C12 | H10 | 178.4° | 180.0° |
| C12 | C13 | N2 | C14 | 1.4° | 0.0° |
| C13 | C12 | C11 | H10 | 180.0° | 179.9° |
| C13 | C12 | C11 | C19 | 0.5° | 0.0° |
| C13 | C12 | C11 | C10 | 177.2° | 179.9° |
| C12 | C13 | N2 | H11 | 178.6° | 179.9° |
| N2 | C14 | C15 | C19 | 178.7° | 179.9° |
| N2 | C14 | C15 | C16 | 178.5° | 180.0° |
| N2 | C14 | C19 | C11 | 0.9° | 0.0° |
| N2 | C14 | C19 | C18 | 180.0° | 180.0° |
| N2 | C14 | C15 | H8 | 1.5° | 0.0° |
| C12 | C11 | C19 | C14 | 0.8° | 0.0° |
| C12 | C11 | C19 | C10 | 176.6° | 180.0° |
| C12 | C11 | C19 | C18 | 179.9° | 180.0° |
| C12 | C11 | C10 | O | 81.4° | 99.7° |
| C12 | C11 | C10 | N1 | 98.1° | 80.4° |
| C14 | C15 | C16 | H8 | 180.0° | 180.0° |
| C15 | C14 | C19 | C11 | 177.8° | 180.0° |
| C15 | C14 | C19 | C18 | 1.3° | 0.0° |
| C14 | C15 | C16 | C17 | 1.5° | 0.1° |
| C15 | C14 | N2 | H11 | 1.1° | 0.1° |
| C14 | C15 | C16 | H13 | 178.5° | 180.0° |
| C19 | C14 | C15 | C16 | 0.2° | 0.0° |
| C14 | C19 | C11 | C18 | 179.0° | 180.0° |
| C14 | C19 | C11 | C10 | 175.8° | 180.0° |
| C14 | C19 | C18 | C17 | 1.6° | 0.1° |
| C19 | C14 | C15 | H8 | 179.8° | 180.0° |
| C19 | C14 | N2 | H11 | 179.8° | 180.0° |
| C14 | C19 | C18 | H12 | 178.4° | 180.0° |
| C15 | C16 | C17 | H13 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 1.2° | 0.1° |
| C15 | C16 | C17 | H9 | 178.8° | 180.0° |
| C19 | C11 | C10 | O | 95.2° | 80.3° |
| C19 | C11 | C10 | N1 | 85.3° | 99.6° |
| C11 | C19 | C18 | C17 | 177.4° | 179.9° |
| C19 | C11 | C12 | H10 | 179.5° | 180.0° |
| C11 | C19 | C18 | H12 | 2.6° | 0.0° |
| C10 | C11 | C19 | C18 | 3.3° | 0.0° |
| C11 | C10 | O | N1 | 179.5° | 179.9° |
| C11 | C10 | N1 | C8 | 9.7° | 175.0° |
| C11 | C10 | N1 | C7 | 171.1° | 4.8° |
| C10 | C11 | C12 | H10 | 2.8° | 0.0° |
| C19 | C18 | C17 | C16 | 0.4° | 0.1° |
| C19 | C18 | C17 | H12 | 180.0° | 180.0° |
| C19 | C18 | C17 | H9 | 179.6° | 180.0° |
| O | C10 | N1 | C8 | 169.8° | 4.9° |
| O | C10 | N1 | C7 | 9.4° | 175.3° |
| C10 | N1 | C8 | C7 | 179.3° | 179.8° |
| C10 | N1 | C8 | C9 | 124.2° | 128.6° |
| C10 | N1 | C7 | C6 | 124.1° | 128.6° |
| C10 | N1 | C7 | H4 | 115.9° | 111.7° |
| C10 | N1 | C7 | H5 | 4.0° | 8.9° |
| C10 | N1 | C8 | H6 | 4.1° | 8.9° |
| C10 | N1 | C8 | H7 | 115.7° | 111.5° |
| C16 | C17 | C18 | H9 | 180.0° | 179.9° |
| C17 | C16 | C15 | H8 | 178.5° | 179.9° |
| C16 | C17 | C18 | H12 | 179.6° | 179.9° |
| C18 | C17 | C16 | H13 | 178.9° | 180.0° |
| N1 | C8 | C9 | H6 | 120.1° | 119.7° |
| N1 | C8 | C9 | H7 | 120.1° | 119.8° |
| N1 | C8 | C9 | N | 54.1° | 53.8° |
| C8 | N1 | C7 | C6 | 55.2° | 51.2° |
| C8 | N1 | C7 | H4 | 64.9° | 68.5° |
| C8 | N1 | C7 | H5 | 175.3° | 170.9° |
| N1 | C8 | H6 | H7 | 119.6° | 120.4° |
| N1 | C8 | C9 | H14 | 66.0° | 66.1° |
| N1 | C8 | C9 | H15 | 174.3° | 173.8° |
| C7 | N1 | C8 | C9 | 55.0° | 51.2° |
| N1 | C7 | C6 | H4 | 120.1° | 119.7° |
| N1 | C7 | C6 | H5 | 120.1° | 119.7° |
| N1 | C7 | C6 | N | 54.6° | 53.9° |
| N1 | C7 | C6 | H2 | 174.8° | 173.8° |
| N1 | C7 | C6 | H3 | 65.5° | 66.1° |
| N1 | C7 | H4 | H5 | 119.8° | 120.5° |
| C7 | N1 | C8 | H6 | 175.1° | 170.9° |
| C7 | N1 | C8 | H7 | 65.1° | 68.7° |
| C8 | C9 | N | H14 | 120.2° | 120.0° |
| C8 | C9 | N | H15 | 120.1° | 119.9° |
| C8 | C9 | N | C6 | 56.8° | 63.1° |
| C8 | C9 | N | C5 | 159.7° | 172.7° |
| C9 | C8 | H6 | H7 | 119.7° | 120.6° |
| C8 | C9 | H14 | H15 | 119.6° | 120.1° |
| C9 | N | C6 | C7 | 57.1° | 63.1° |
| C9 | N | C6 | C5 | 143.7° | 124.1° |
| C9 | N | C5 | C4 | 14.1° | 64.3° |
| C9 | N | C5 | C | 164.5° | 115.8° |
| C9 | N | C6 | H2 | 177.3° | 176.9° |
| C9 | N | C6 | H3 | 63.0° | 56.8° |
| N | C9 | C8 | H6 | 174.2° | 173.5° |
| N | C9 | C8 | H7 | 66.0° | 65.9° |
| N | C9 | H14 | H15 | 119.6° | 120.1° |
| C7 | C6 | N | H2 | 120.1° | 119.9° |
| C7 | C6 | N | H3 | 120.2° | 120.0° |
| C7 | C6 | N | C5 | 159.2° | 172.8° |
| C7 | C6 | H2 | H3 | 119.6° | 120.1° |
| C6 | C7 | H4 | H5 | 119.8° | 120.5° |
| C6 | N | C5 | C4 | 127.4° | 60.0° |
| C6 | N | C5 | C | 54.0° | 120.0° |
| N | C6 | H2 | H3 | 119.5° | 120.1° |
| N | C6 | C7 | H4 | 65.4° | 65.9° |
| N | C6 | C7 | H5 | 174.7° | 173.6° |
| C6 | N | C9 | H14 | 63.4° | 56.8° |
| C6 | N | C9 | H15 | 176.9° | 176.9° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C3 | C4 | C5 | N | 177.7° | 180.0° |
| C4 | C3 | C2 | H16 | 180.0° | 180.0° |
| C3 | C4 | C5 | C | 1.0° | 0.0° |
| C4 | C3 | C2 | C1 | 0.9° | 0.0° |
| C4 | C3 | C2 | H17 | 179.2° | 180.0° |
| C4 | C5 | N | C | 178.6° | 179.9° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C4 | C5 | C | C1 | 1.8° | 0.1° |
| C4 | C5 | C | F | 176.2° | 180.0° |
| C5 | C4 | C3 | H16 | 179.7° | 180.0° |
| N | C5 | C | C1 | 176.9° | 180.0° |
| N | C5 | C | F | 5.1° | 0.1° |
| N | C5 | C4 | H1 | 2.3° | 0.2° |
| C5 | N | C6 | H2 | 39.0° | 52.8° |
| C5 | N | C6 | H3 | 80.7° | 67.3° |
| C5 | N | C9 | H14 | 80.1° | 67.3° |
| C5 | N | C9 | H15 | 39.6° | 52.8° |
| C3 | C2 | C1 | H17 | 180.0° | 179.9° |
| C3 | C2 | C1 | C | 0.1° | 0.1° |
| C2 | C3 | C4 | H1 | 179.7° | 179.7° |
| C3 | C2 | C1 | H18 | 179.9° | 180.0° |
| C5 | C | C1 | C2 | 1.2° | 0.1° |
| C5 | C | C1 | F | 178.0° | 180.0° |
| C | C5 | C4 | H1 | 179.0° | 179.7° |
| C5 | C | C1 | H18 | 178.8° | 180.0° |
| C2 | C1 | C | H18 | 180.0° | 180.0° |
| C2 | C1 | C | F | 176.7° | 180.0° |
| C1 | C2 | C3 | H16 | 179.2° | 180.0° |
| C | C1 | C2 | H17 | 179.9° | 180.0° |
| F | C | C1 | H18 | 3.3° | 0.0° |
| H1 | C4 | C3 | H16 | 0.3° | 0.2° |
| H2 | C6 | C7 | H4 | 54.7° | 54.1° |
| H2 | C6 | C7 | H5 | 65.1° | 66.5° |
| H3 | C6 | C7 | H4 | 174.5° | 174.2° |
| H3 | C6 | C7 | H5 | 54.6° | 53.6° |
| H6 | C8 | C9 | H14 | 54.1° | 53.6° |
| H6 | C8 | C9 | H15 | 65.6° | 66.5° |
| H7 | C8 | C9 | H14 | 173.9° | 174.1° |
| H7 | C8 | C9 | H15 | 54.2° | 54.0° |
| H8 | C15 | C16 | H13 | 1.5° | 0.0° |
| H9 | C17 | C18 | H12 | 0.4° | 0.0° |
| H9 | C17 | C16 | H13 | 1.2° | 0.0° |
| H16 | C3 | C2 | H17 | 0.8° | 0.1° |
| H17 | C2 | C1 | H18 | 0.1° | 0.1° |
