N2E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C23 | sing | 1.51Å | 1.50Å | |
| N22 | C23 | doub | 1.31Å | 1.25Å | Aromatic |
| N22 | C21 | sing | 1.34Å | 1.42Å | Aromatic |
| C23 | O24 | sing | 1.34Å | 1.34Å | Aromatic |
| C21 | C26 | sing | 1.51Å | 1.50Å | |
| C21 | C19 | doub | 1.36Å | 1.33Å | Aromatic |
| O24 | C19 | sing | 1.35Å | 1.35Å | Aromatic |
| C19 | C18 | sing | 1.47Å | 1.47Å | |
| C18 | O20 | doub | 1.22Å | 1.21Å | |
| C18 | N17 | sing | 1.35Å | 1.35Å | |
| N17 | C12 | sing | 1.40Å | 1.42Å | |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| N6 | C5 | sing | 1.33Å | 1.42Å | Aromatic |
| N6 | C7 | doub | 1.33Å | 1.24Å | Aromatic |
| C10 | C5 | sing | 1.48Å | 1.50Å | |
| C10 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| N8 | C7 | sing | 1.34Å | 1.43Å | Aromatic |
| N8 | C9 | doub | 1.31Å | 1.26Å | Aromatic |
| C5 | N4 | doub | 1.32Å | 1.28Å | Aromatic |
| C15 | F16 | sing | 1.35Å | 1.33Å | |
| C7 | N3 | sing | 1.37Å | 1.29Å | Aromatic |
| C9 | C1 | sing | 1.41Å | 1.48Å | Aromatic |
| N4 | N3 | sing | 1.40Å | 1.36Å | Aromatic |
| N3 | C2 | sing | 1.36Å | 1.30Å | Aromatic |
| C1 | C2 | doub | 1.37Å | 1.34Å | Aromatic |
| C1 | C27 | sing | 1.48Å | 1.51Å | |
| C33 | C32 | sing | 1.51Å | 1.53Å | |
| C27 | N28 | doub | 1.33Å | 1.34Å | Aromatic |
| C27 | C32 | sing | 1.39Å | 1.40Å | Aromatic |
| N28 | C29 | sing | 1.32Å | 1.34Å | Aromatic |
| C32 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | C30 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C25 | H5 | sing | 1.09Å | 1.10Å | |
| C25 | H6 | sing | 1.09Å | 1.10Å | |
| C25 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C29 | H11 | sing | 1.08Å | 1.08Å | |
| C30 | H12 | sing | 1.08Å | 1.08Å | |
| C31 | H13 | sing | 1.08Å | 1.08Å | |
| C33 | H14 | sing | 1.09Å | 1.10Å | |
| C33 | H15 | sing | 1.09Å | 1.10Å | |
| C33 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å | |
| N17 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | C23 | N22 | 129.0° | 125.4° |
| C25 | C23 | O24 | 121.3° | 125.4° |
| C23 | C25 | H5 | 109.5° | 109.5° |
| C23 | C25 | H6 | 109.5° | 109.5° |
| C23 | C25 | H7 | 109.5° | 109.5° |
| C23 | N22 | C21 | 113.0° | 108.9° |
| N22 | C23 | O24 | 109.7° | 109.2° |
| N22 | C21 | C26 | 126.1° | 126.2° |
| N22 | C21 | C19 | 98.4° | 107.4° |
| C23 | O24 | C19 | 103.9° | 107.6° |
| C26 | C21 | C19 | 135.5° | 126.3° |
| C21 | C26 | H8 | 109.5° | 109.5° |
| C21 | C26 | H9 | 109.5° | 109.5° |
| C21 | C26 | H10 | 109.5° | 109.4° |
| C21 | C19 | O24 | 115.1° | 106.8° |
| C21 | C19 | C18 | 126.6° | 126.6° |
| O24 | C19 | C18 | 118.3° | 126.6° |
| C19 | C18 | O20 | 118.5° | 119.9° |
| C19 | C18 | N17 | 117.8° | 120.0° |
| O20 | C18 | N17 | 123.7° | 120.1° |
| C18 | N17 | C12 | 124.5° | 120.0° |
| C18 | N17 | H18 | 117.7° | 120.0° |
| N17 | C12 | C11 | 121.9° | 120.0° |
| N17 | C12 | C13 | 119.2° | 119.9° |
| C12 | N17 | H18 | 117.7° | 120.0° |
| C11 | C12 | C13 | 118.8° | 120.0° |
| C12 | C11 | C10 | 120.8° | 119.8° |
| C12 | C11 | H2 | 119.6° | 120.1° |
| C12 | C13 | C14 | 120.4° | 120.2° |
| C12 | C13 | H3 | 119.8° | 119.9° |
| C11 | C10 | C5 | 119.0° | 120.1° |
| C11 | C10 | C15 | 120.3° | 119.8° |
| C10 | C11 | H2 | 119.6° | 120.1° |
| C13 | C14 | C15 | 120.1° | 120.2° |
| C14 | C13 | H3 | 119.8° | 119.9° |
| C13 | C14 | H4 | 119.9° | 119.9° |
| C5 | N6 | C7 | 108.5° | 109.7° |
| N6 | C5 | C10 | 127.1° | 125.3° |
| N6 | C5 | N4 | 102.9° | 109.4° |
| N6 | C7 | N8 | 126.6° | 132.1° |
| N6 | C7 | N3 | 112.0° | 107.4° |
| C5 | C10 | C15 | 120.8° | 120.1° |
| C10 | C5 | N4 | 129.9° | 125.3° |
| C10 | C15 | C14 | 119.6° | 120.0° |
| C10 | C15 | F16 | 119.8° | 120.0° |
| C14 | C15 | F16 | 120.5° | 120.0° |
| C15 | C14 | H4 | 119.9° | 119.9° |
| C7 | N8 | C9 | 120.0° | 121.0° |
| N8 | C7 | N3 | 121.5° | 120.5° |
| N8 | C9 | C1 | 116.7° | 120.2° |
| N8 | C9 | H17 | 121.6° | 119.9° |
| C5 | N4 | N3 | 111.6° | 106.9° |
| C7 | N3 | N4 | 105.0° | 106.5° |
| C7 | N3 | C2 | 121.6° | 120.4° |
| C9 | C1 | C2 | 120.2° | 119.0° |
| C9 | C1 | C27 | 119.3° | 120.5° |
| C1 | C9 | H17 | 121.6° | 119.9° |
| N4 | N3 | C2 | 133.4° | 133.0° |
| N3 | C2 | C1 | 119.9° | 118.9° |
| N3 | C2 | H1 | 120.0° | 120.6° |
| C2 | C1 | C27 | 120.5° | 120.5° |
| C1 | C2 | H1 | 120.1° | 120.6° |
| C1 | C27 | N28 | 115.4° | 119.7° |
| C1 | C27 | C32 | 124.1° | 119.7° |
| C33 | C32 | C27 | 123.6° | 120.5° |
| C33 | C32 | C31 | 118.5° | 120.5° |
| C32 | C33 | H14 | 109.5° | 109.4° |
| C32 | C33 | H15 | 109.5° | 109.5° |
| C32 | C33 | H16 | 109.5° | 109.5° |
| N28 | C27 | C32 | 120.5° | 120.6° |
| C27 | N28 | C29 | 122.4° | 121.6° |
| C27 | C32 | C31 | 117.9° | 119.1° |
| N28 | C29 | C30 | 119.8° | 120.9° |
| N28 | C29 | H11 | 120.1° | 119.6° |
| C32 | C31 | C30 | 120.4° | 118.5° |
| C32 | C31 | H13 | 119.8° | 120.8° |
| C29 | C30 | C31 | 119.0° | 119.4° |
| C30 | C29 | H11 | 120.1° | 119.5° |
| C29 | C30 | H12 | 120.5° | 120.4° |
| C31 | C30 | H12 | 120.5° | 120.3° |
| C30 | C31 | H13 | 119.8° | 120.8° |
| H5 | C25 | H6 | 109.4° | 109.4° |
| H5 | C25 | H7 | 109.5° | 109.5° |
| H6 | C25 | H7 | 109.5° | 109.5° |
| H8 | C26 | H9 | 109.4° | 109.5° |
| H8 | C26 | H10 | 109.5° | 109.5° |
| H9 | C26 | H10 | 109.4° | 109.5° |
| H14 | C33 | H15 | 109.4° | 109.4° |
| H14 | C33 | H16 | 109.5° | 109.5° |
| H15 | C33 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | C23 | N22 | O24 | 179.9° | 179.6° |
| C25 | C23 | N22 | C21 | 179.8° | 179.8° |
| C25 | C23 | O24 | C19 | 179.7° | 180.0° |
| C23 | C25 | H5 | H6 | 120.0° | 120.0° |
| C23 | C25 | H5 | H7 | 120.0° | 120.0° |
| C23 | C25 | H6 | H7 | 120.0° | 120.0° |
| C23 | N22 | C21 | C26 | 180.0° | 179.9° |
| C23 | N22 | C21 | C19 | 0.1° | 0.0° |
| N22 | C23 | O24 | C19 | 0.2° | 0.4° |
| N22 | C23 | C25 | H5 | 0.0° | 179.5° |
| N22 | C23 | C25 | H6 | 120.0° | 60.5° |
| N22 | C23 | C25 | H7 | 120.0° | 59.5° |
| C21 | N22 | C23 | O24 | 0.1° | 0.3° |
| N22 | C21 | C26 | C19 | 179.9° | 179.9° |
| N22 | C21 | C19 | O24 | 0.2° | 0.2° |
| N22 | C21 | C19 | C18 | 179.9° | 180.0° |
| N22 | C21 | C26 | H8 | 0.0° | 89.9° |
| N22 | C21 | C26 | H9 | 120.0° | 30.1° |
| N22 | C21 | C26 | H10 | 120.0° | 150.1° |
| C23 | O24 | C19 | C21 | 0.3° | 0.4° |
| C23 | O24 | C19 | C18 | 180.0° | 179.8° |
| O24 | C23 | C25 | H5 | 179.9° | 0.0° |
| O24 | C23 | C25 | H6 | 59.9° | 120.0° |
| O24 | C23 | C25 | H7 | 60.1° | 120.0° |
| C26 | C21 | C19 | O24 | 179.9° | 179.7° |
| C26 | C21 | C19 | C18 | 0.2° | 0.1° |
| C21 | C26 | H8 | H9 | 120.0° | 120.0° |
| C21 | C26 | H8 | H10 | 120.0° | 119.9° |
| C21 | C26 | H9 | H10 | 120.0° | 119.9° |
| C21 | C19 | O24 | C18 | 179.8° | 179.8° |
| C21 | C19 | C18 | O20 | 3.1° | 0.1° |
| C21 | C19 | C18 | N17 | 177.2° | 180.0° |
| C19 | C21 | C26 | H8 | 179.9° | 90.0° |
| C19 | C21 | C26 | H9 | 60.1° | 150.0° |
| C19 | C21 | C26 | H10 | 59.8° | 30.0° |
| O24 | C19 | C18 | O20 | 176.6° | 179.7° |
| O24 | C19 | C18 | N17 | 3.0° | 0.3° |
| C19 | C18 | O20 | N17 | 179.6° | 180.0° |
| C19 | C18 | N17 | C12 | 179.1° | 175.5° |
| C19 | C18 | N17 | H18 | 0.9° | 4.6° |
| O20 | C18 | N17 | C12 | 0.5° | 4.5° |
| O20 | C18 | N17 | H18 | 179.5° | 175.4° |
| C18 | N17 | C12 | H18 | 180.0° | 179.9° |
| C18 | N17 | C12 | C11 | 35.5° | 35.7° |
| C18 | N17 | C12 | C13 | 145.0° | 144.2° |
| N17 | C12 | C11 | C13 | 179.5° | 179.9° |
| N17 | C12 | C11 | C10 | 179.9° | 179.9° |
| N17 | C12 | C13 | C14 | 179.8° | 179.9° |
| N17 | C12 | C11 | H2 | 0.1° | 0.3° |
| N17 | C12 | C13 | H3 | 0.2° | 0.0° |
| C12 | C11 | C10 | H2 | 180.0° | 179.7° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C12 | C11 | C10 | C5 | 179.6° | 179.7° |
| C12 | C11 | C10 | C15 | 0.2° | 0.0° |
| C11 | C12 | C13 | H3 | 179.8° | 179.9° |
| C11 | C12 | N17 | H18 | 144.5° | 144.1° |
| C13 | C12 | C11 | C10 | 0.4° | 0.0° |
| C12 | C13 | C14 | H3 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.0° | 0.1° |
| C13 | C12 | C11 | H2 | 179.6° | 179.7° |
| C12 | C13 | C14 | H4 | 180.0° | 180.0° |
| C13 | C12 | N17 | H18 | 35.0° | 36.0° |
| C11 | C10 | C5 | N6 | 39.8° | 0.1° |
| C11 | C10 | C5 | C15 | 179.8° | 179.7° |
| C11 | C10 | C15 | C14 | 0.1° | 0.1° |
| C11 | C10 | C5 | N4 | 139.2° | 180.0° |
| C11 | C10 | C15 | F16 | 179.9° | 180.0° |
| C13 | C14 | C15 | C10 | 0.2° | 0.1° |
| C13 | C14 | C15 | H4 | 180.0° | 179.9° |
| C13 | C14 | C15 | F16 | 180.0° | 179.9° |
| N6 | C5 | C10 | N4 | 179.0° | 179.9° |
| N6 | C5 | C10 | C15 | 140.4° | 179.7° |
| C5 | N6 | C7 | N8 | 179.9° | 180.0° |
| C5 | N6 | C7 | N3 | 0.4° | 0.1° |
| N6 | C5 | N4 | N3 | 0.1° | 0.0° |
| C7 | N6 | C5 | C10 | 179.5° | 180.0° |
| N6 | C7 | N8 | N3 | 179.6° | 179.9° |
| N6 | C7 | N8 | C9 | 179.6° | 179.3° |
| C7 | N6 | C5 | N4 | 0.3° | 0.1° |
| N6 | C7 | N3 | N4 | 0.3° | 0.1° |
| N6 | C7 | N3 | C2 | 179.7° | 179.5° |
| C5 | C10 | C15 | C14 | 179.9° | 179.8° |
| C5 | C10 | C15 | F16 | 0.3° | 0.3° |
| C10 | C5 | N4 | N3 | 179.2° | 179.9° |
| C5 | C10 | C11 | H2 | 0.4° | 0.0° |
| C10 | C15 | C14 | F16 | 179.8° | 180.0° |
| C15 | C10 | C5 | N4 | 40.6° | 0.3° |
| C15 | C10 | C11 | H2 | 179.8° | 179.7° |
| C10 | C15 | C14 | H4 | 179.8° | 180.0° |
| C15 | C14 | C13 | H3 | 179.9° | 180.0° |
| C7 | N8 | C9 | C1 | 0.4° | 0.5° |
| N8 | C7 | N3 | N4 | 180.0° | 180.0° |
| N8 | C7 | N3 | C2 | 0.6° | 0.6° |
| C7 | N8 | C9 | H17 | 179.6° | 179.4° |
| C9 | N8 | C7 | N3 | 0.1° | 0.8° |
| N8 | C9 | C1 | H17 | 180.0° | 179.9° |
| N8 | C9 | C1 | C2 | 0.1° | 0.0° |
| N8 | C9 | C1 | C27 | 178.7° | 179.7° |
| C5 | N4 | N3 | C7 | 0.2° | 0.0° |
| C5 | N4 | N3 | C2 | 179.5° | 179.4° |
| F16 | C15 | C14 | H4 | 0.0° | 0.0° |
| C7 | N3 | N4 | C2 | 179.3° | 179.3° |
| C7 | N3 | C2 | C1 | 0.8° | 0.0° |
| C7 | N3 | C2 | H1 | 179.2° | 180.0° |
| C9 | C1 | C2 | N3 | 0.5° | 0.3° |
| C9 | C1 | C2 | C27 | 178.9° | 179.7° |
| C9 | C1 | C27 | N28 | 59.6° | 62.8° |
| C9 | C1 | C27 | C32 | 120.4° | 117.5° |
| C9 | C1 | C2 | H1 | 179.6° | 179.7° |
| N4 | N3 | C2 | C1 | 180.0° | 179.3° |
| N4 | N3 | C2 | H1 | 0.0° | 0.8° |
| N3 | C2 | C1 | H1 | 180.0° | 180.0° |
| N3 | C2 | C1 | C27 | 179.3° | 180.0° |
| C2 | C1 | C27 | N28 | 119.3° | 116.9° |
| C2 | C1 | C27 | C32 | 60.8° | 62.8° |
| C2 | C1 | C9 | H17 | 179.8° | 179.9° |
| C1 | C27 | C32 | C33 | 0.1° | 0.1° |
| C1 | C27 | N28 | C32 | 180.0° | 179.7° |
| C1 | C27 | N28 | C29 | 179.9° | 180.0° |
| C1 | C27 | C32 | C31 | 179.9° | 180.0° |
| C27 | C1 | C2 | H1 | 0.7° | 0.0° |
| C27 | C1 | C9 | H17 | 1.3° | 0.4° |
| C33 | C32 | C27 | N28 | 179.9° | 179.8° |
| C33 | C32 | C27 | C31 | 180.0° | 179.9° |
| C33 | C32 | C31 | C30 | 179.9° | 180.0° |
| C33 | C32 | C31 | H13 | 0.1° | 0.2° |
| C32 | C33 | H14 | H15 | 120.0° | 119.9° |
| C32 | C33 | H14 | H16 | 120.0° | 120.0° |
| C32 | C33 | H15 | H16 | 120.0° | 120.0° |
| N28 | C27 | C32 | C31 | 0.1° | 0.3° |
| C27 | N28 | C29 | C30 | 0.2° | 0.0° |
| C27 | N28 | C29 | H11 | 179.8° | 179.7° |
| C32 | C27 | N28 | C29 | 0.1° | 0.2° |
| C27 | C32 | C31 | C30 | 0.1° | 0.0° |
| C27 | C32 | C31 | H13 | 179.9° | 179.8° |
| C27 | C32 | C33 | H14 | 90.0° | 84.5° |
| C27 | C32 | C33 | H15 | 150.0° | 155.5° |
| C27 | C32 | C33 | H16 | 30.0° | 35.5° |
| N28 | C29 | C30 | H11 | 180.0° | 179.7° |
| N28 | C29 | C30 | C31 | 0.2° | 0.3° |
| N28 | C29 | C30 | H12 | 179.8° | 179.8° |
| C32 | C31 | C30 | C29 | 0.2° | 0.2° |
| C32 | C31 | C30 | H13 | 180.0° | 179.8° |
| C32 | C31 | C30 | H12 | 179.8° | 179.8° |
| C31 | C32 | C33 | H14 | 90.0° | 95.5° |
| C31 | C32 | C33 | H15 | 30.0° | 24.4° |
| C31 | C32 | C33 | H16 | 150.0° | 144.4° |
| C29 | C30 | C31 | H12 | 180.0° | 179.9° |
| C29 | C30 | C31 | H13 | 179.8° | 180.0° |
| C31 | C30 | C29 | H11 | 179.8° | 180.0° |
| H3 | C13 | C14 | H4 | 0.1° | 0.1° |
| H5 | C25 | H6 | H7 | 120.0° | 120.0° |
| H8 | C26 | H9 | H10 | 120.0° | 120.1° |
| H11 | C29 | C30 | H12 | 0.2° | 0.1° |
| H12 | C30 | C31 | H13 | 0.2° | 0.0° |
| H14 | C33 | H15 | H16 | 120.0° | 120.1° |
