JCW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C5 | sing | 1.35Å | 1.32Å | |
| C5 | O | doub | 1.22Å | 1.24Å | |
| C5 | C4 | sing | 1.48Å | 1.50Å | |
| C | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | N | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| N | C2 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | C6 | sing | 1.48Å | 1.49Å | |
| C12 | C11 | sing | 1.55Å | 1.55Å | |
| C12 | C13 | sing | 1.56Å | 1.52Å | |
| C7 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C10 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | C8 | sing | 1.51Å | 1.52Å | |
| C11 | C16 | sing | 1.56Å | 1.52Å | |
| C14 | C13 | sing | 1.56Å | 1.51Å | |
| C14 | C15 | sing | 1.55Å | 1.53Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | N3 | sing | 1.51Å | 1.47Å | |
| C10 | F | sing | 1.35Å | 1.34Å | |
| C10 | N2 | doub | 1.32Å | 1.31Å | Aromatic |
| C15 | C16 | sing | 1.56Å | 1.53Å | |
| C16 | N3 | sing | 1.51Å | 1.48Å | |
| C9 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| N3 | H14 | sing | 1.01Å | 1.00Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C5 | O | 122.6° | 120.0° |
| N1 | C5 | C4 | 117.9° | 120.0° |
| C5 | N1 | H3 | 120.0° | 120.0° |
| C5 | N1 | H4 | 120.0° | 120.1° |
| O | C5 | C4 | 119.6° | 119.9° |
| C5 | C4 | C | 121.3° | 120.9° |
| C5 | C4 | C3 | 120.4° | 120.9° |
| C4 | C | C1 | 118.6° | 119.2° |
| C | C4 | C3 | 118.3° | 118.2° |
| C4 | C | H5 | 120.7° | 120.4° |
| C | C1 | N | 123.9° | 121.1° |
| C | C1 | H1 | 118.1° | 119.5° |
| C1 | C | H5 | 120.7° | 120.5° |
| C4 | C3 | C2 | 119.2° | 118.9° |
| C4 | C3 | H2 | 120.4° | 120.6° |
| C1 | N | C2 | 117.5° | 121.9° |
| N | C1 | H1 | 118.0° | 119.5° |
| C3 | C2 | N | 122.4° | 120.7° |
| C3 | C2 | C6 | 121.7° | 119.6° |
| C2 | C3 | H2 | 120.4° | 120.5° |
| N | C2 | C6 | 115.7° | 119.7° |
| C2 | C6 | C7 | 118.0° | 120.6° |
| C2 | C6 | C10 | 128.1° | 120.5° |
| C11 | C12 | C13 | 102.3° | 103.5° |
| C12 | C11 | C8 | 116.8° | 110.6° |
| C12 | C11 | C16 | 102.0° | 103.5° |
| C12 | C11 | H8 | 107.9° | 110.8° |
| C11 | C12 | H17 | 111.2° | 110.5° |
| C11 | C12 | H18 | 111.3° | 110.6° |
| C12 | C13 | C14 | 109.2° | 105.1° |
| C12 | C13 | N3 | 101.1° | 101.0° |
| C12 | C13 | H16 | 114.0° | 116.2° |
| C13 | C12 | H17 | 111.2° | 110.6° |
| C13 | C12 | H18 | 111.2° | 110.6° |
| C6 | C7 | C8 | 122.3° | 118.4° |
| C7 | C6 | C10 | 113.9° | 118.9° |
| C6 | C7 | H7 | 118.9° | 120.9° |
| C7 | C8 | C11 | 117.7° | 120.3° |
| C7 | C8 | C9 | 115.8° | 119.3° |
| C8 | C7 | H7 | 118.8° | 120.8° |
| C6 | C10 | F | 118.1° | 119.7° |
| C6 | C10 | N2 | 127.4° | 120.5° |
| C8 | C11 | C16 | 113.1° | 110.6° |
| C11 | C8 | C9 | 125.6° | 120.3° |
| C8 | C11 | H8 | 108.4° | 110.5° |
| C11 | C16 | C15 | 108.5° | 105.0° |
| C11 | C16 | N3 | 101.1° | 101.1° |
| C16 | C11 | H8 | 108.3° | 110.6° |
| C11 | C16 | H9 | 114.3° | 115.6° |
| C13 | C14 | C15 | 103.1° | 103.5° |
| C14 | C13 | N3 | 102.4° | 101.0° |
| C13 | C14 | H12 | 111.0° | 110.6° |
| C13 | C14 | H13 | 111.0° | 110.5° |
| C14 | C13 | H16 | 114.0° | 115.6° |
| C14 | C15 | C16 | 102.0° | 103.5° |
| C14 | C15 | H10 | 111.3° | 110.6° |
| C14 | C15 | H11 | 111.3° | 110.7° |
| C15 | C14 | H12 | 111.0° | 110.6° |
| C15 | C14 | H13 | 111.0° | 110.7° |
| C8 | C9 | N2 | 124.5° | 121.1° |
| C8 | C9 | H6 | 117.7° | 119.4° |
| C13 | N3 | C16 | 96.0° | 98.2° |
| C13 | N3 | H14 | 112.7° | 111.0° |
| N3 | C13 | H16 | 114.8° | 115.9° |
| F | C10 | N2 | 114.4° | 119.7° |
| C10 | N2 | C9 | 115.9° | 121.8° |
| C15 | C16 | N3 | 102.3° | 101.0° |
| C15 | C16 | H9 | 114.2° | 116.1° |
| C16 | C15 | H10 | 111.3° | 110.7° |
| C16 | C15 | H11 | 111.3° | 110.6° |
| N3 | C16 | H9 | 115.0° | 115.9° |
| C16 | N3 | H14 | 112.7° | 111.1° |
| N2 | C9 | H6 | 117.7° | 119.5° |
| H3 | N1 | H4 | 120.0° | 119.9° |
| H10 | C15 | H11 | 109.5° | 110.6° |
| H12 | C14 | H13 | 109.5° | 110.6° |
| H17 | C12 | H18 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C5 | O | C4 | 178.8° | 179.9° |
| N1 | C5 | C4 | C | 2.1° | 0.0° |
| N1 | C5 | C4 | C3 | 177.0° | 180.0° |
| C5 | N1 | H3 | H4 | 180.0° | 179.9° |
| O | C5 | C4 | C | 179.0° | 180.0° |
| O | C5 | C4 | C3 | 1.8° | 0.1° |
| O | C5 | N1 | H3 | 0.0° | 0.0° |
| O | C5 | N1 | H4 | 180.0° | 180.0° |
| C5 | C4 | C | C3 | 179.1° | 180.0° |
| C5 | C4 | C | C1 | 178.5° | 179.8° |
| C5 | C4 | C3 | C2 | 178.9° | 180.0° |
| C5 | C4 | C3 | H2 | 1.1° | 0.1° |
| C4 | C5 | N1 | H3 | 178.8° | 180.0° |
| C4 | C5 | N1 | H4 | 1.1° | 0.1° |
| C5 | C4 | C | H5 | 1.5° | 0.0° |
| C4 | C | C1 | H5 | 180.0° | 179.8° |
| C4 | C | C1 | N | 0.1° | 0.2° |
| C | C4 | C3 | C2 | 0.3° | 0.0° |
| C4 | C | C1 | H1 | 179.9° | 179.7° |
| C | C4 | C3 | H2 | 179.7° | 180.0° |
| C1 | C | C4 | C3 | 0.6° | 0.2° |
| C | C1 | N | H1 | 180.0° | 180.0° |
| C | C1 | N | C2 | 0.8° | 0.1° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | N | 0.6° | 0.3° |
| C4 | C3 | C2 | C6 | 174.5° | 180.0° |
| C3 | C4 | C | H5 | 179.4° | 180.0° |
| C1 | N | C2 | C3 | 1.1° | 0.3° |
| C1 | N | C2 | C6 | 174.3° | 180.0° |
| N | C1 | C | H5 | 179.9° | 180.0° |
| C3 | C2 | N | C6 | 175.4° | 179.7° |
| C3 | C2 | C6 | C7 | 138.1° | 5.7° |
| C3 | C2 | C6 | C10 | 39.6° | 174.3° |
| N | C2 | C6 | C7 | 37.4° | 174.6° |
| N | C2 | C6 | C10 | 145.0° | 5.4° |
| C2 | N | C1 | H1 | 179.2° | 180.0° |
| N | C2 | C3 | H2 | 179.4° | 179.8° |
| C2 | C6 | C7 | C10 | 178.0° | 180.0° |
| C2 | C6 | C7 | C8 | 177.5° | 180.0° |
| C2 | C6 | C10 | F | 0.7° | 0.0° |
| C2 | C6 | C10 | N2 | 179.8° | 179.7° |
| C6 | C2 | C3 | H2 | 5.5° | 0.1° |
| C2 | C6 | C7 | H7 | 2.5° | 0.1° |
| C11 | C12 | C13 | H17 | 118.8° | 118.4° |
| C11 | C12 | C13 | H18 | 118.8° | 118.5° |
| C12 | C11 | C8 | C7 | 36.6° | 125.6° |
| C12 | C11 | C8 | C16 | 117.9° | 114.1° |
| C12 | C11 | C8 | H8 | 122.0° | 123.1° |
| C12 | C11 | C16 | H8 | 113.6° | 118.7° |
| C11 | C12 | C13 | C14 | 71.7° | 71.7° |
| C12 | C11 | C8 | C9 | 155.2° | 54.0° |
| C11 | C12 | C13 | N3 | 35.8° | 33.0° |
| C12 | C11 | C16 | C15 | 72.4° | 71.8° |
| C12 | C11 | C16 | N3 | 34.7° | 33.0° |
| C12 | C11 | C16 | H9 | 158.9° | 158.9° |
| C11 | C12 | C13 | H16 | 159.5° | 159.2° |
| C11 | C12 | H17 | H18 | 123.4° | 122.9° |
| C13 | C12 | C11 | C8 | 124.3° | 118.5° |
| C13 | C12 | C11 | C16 | 0.5° | 0.1° |
| C12 | C13 | C14 | N3 | 106.6° | 104.7° |
| C12 | C13 | C14 | H16 | 128.8° | 129.4° |
| C12 | C13 | C14 | C15 | 71.9° | 71.7° |
| C12 | C13 | N3 | H16 | 123.2° | 126.4° |
| C12 | C13 | N3 | C16 | 57.6° | 53.9° |
| C13 | C12 | C11 | H8 | 113.4° | 118.6° |
| C12 | C13 | C14 | H12 | 47.1° | 169.7° |
| C12 | C13 | C14 | H13 | 169.2° | 46.8° |
| C12 | C13 | N3 | H14 | 175.3° | 170.3° |
| C13 | C12 | H17 | H18 | 123.3° | 123.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C11 | 165.5° | 179.9° |
| C6 | C7 | C8 | C9 | 3.9° | 0.3° |
| C7 | C6 | C10 | F | 178.4° | 179.9° |
| C7 | C6 | C10 | N2 | 2.0° | 0.3° |
| C8 | C7 | C6 | C10 | 0.4° | 0.0° |
| C7 | C8 | C11 | C9 | 168.2° | 179.7° |
| C7 | C8 | C11 | C16 | 154.5° | 120.3° |
| C7 | C8 | C9 | N2 | 5.6° | 0.3° |
| C7 | C8 | C9 | H6 | 174.4° | 179.8° |
| C7 | C8 | C11 | H8 | 85.4° | 2.5° |
| C6 | C10 | F | N2 | 179.6° | 179.7° |
| C6 | C10 | N2 | C9 | 0.6° | 0.3° |
| C10 | C6 | C7 | H7 | 179.5° | 180.0° |
| C8 | C11 | C16 | H8 | 120.1° | 122.8° |
| C8 | C11 | C16 | C15 | 161.3° | 169.7° |
| C8 | C11 | C16 | N3 | 91.5° | 85.5° |
| C11 | C8 | C9 | N2 | 162.8° | 179.9° |
| C11 | C8 | C9 | H6 | 17.1° | 0.1° |
| C11 | C8 | C7 | H7 | 14.5° | 0.1° |
| C8 | C11 | C16 | H9 | 32.7° | 40.4° |
| C8 | C11 | C12 | H17 | 116.8° | 123.0° |
| C8 | C11 | C12 | H18 | 5.5° | 0.0° |
| C11 | C16 | C15 | C14 | 72.8° | 71.7° |
| C16 | C11 | C8 | C9 | 37.3° | 60.0° |
| C11 | C16 | N3 | C13 | 57.3° | 53.9° |
| C11 | C16 | C15 | N3 | 106.3° | 104.8° |
| C11 | C16 | C15 | H9 | 128.7° | 129.0° |
| C11 | C16 | N3 | H9 | 123.7° | 125.8° |
| C11 | C16 | C15 | H10 | 46.0° | 169.7° |
| C11 | C16 | C15 | H11 | 168.4° | 46.9° |
| C11 | C16 | N3 | H14 | 175.0° | 170.2° |
| C16 | C11 | C12 | H17 | 119.3° | 118.5° |
| C16 | C11 | C12 | H18 | 118.3° | 118.5° |
| C13 | C14 | C15 | H12 | 119.0° | 118.5° |
| C13 | C14 | C15 | H13 | 119.0° | 118.5° |
| C14 | C13 | N3 | H16 | 124.1° | 125.7° |
| C13 | C14 | C15 | C16 | 0.5° | 0.0° |
| C14 | C13 | N3 | C16 | 55.1° | 54.0° |
| C13 | C14 | C15 | H10 | 118.3° | 118.5° |
| C13 | C14 | C15 | H11 | 119.3° | 118.5° |
| C13 | C14 | H12 | H13 | 123.0° | 122.8° |
| C14 | C13 | N3 | H14 | 62.6° | 62.4° |
| C14 | C13 | C12 | H17 | 47.1° | 46.7° |
| C14 | C13 | C12 | H18 | 169.5° | 169.8° |
| C15 | C14 | C13 | N3 | 34.7° | 33.0° |
| C14 | C15 | C16 | H10 | 118.8° | 118.6° |
| C14 | C15 | C16 | H11 | 118.8° | 118.6° |
| C14 | C15 | C16 | N3 | 33.5° | 33.1° |
| C14 | C15 | C16 | H9 | 158.4° | 159.3° |
| C14 | C15 | H10 | H11 | 123.5° | 123.0° |
| C15 | C14 | H12 | H13 | 122.9° | 123.1° |
| C15 | C14 | C13 | H16 | 159.3° | 158.8° |
| C8 | C9 | N2 | C10 | 3.5° | 0.0° |
| C8 | C9 | N2 | H6 | 180.0° | 180.0° |
| C9 | C8 | C7 | H7 | 176.1° | 179.8° |
| C9 | C8 | C11 | H8 | 82.8° | 177.1° |
| C13 | N3 | C16 | C15 | 54.6° | 54.0° |
| C13 | N3 | C16 | H14 | 117.7° | 116.3° |
| C13 | N3 | C16 | H9 | 179.0° | 179.7° |
| N3 | C13 | C14 | H12 | 153.6° | 85.6° |
| N3 | C13 | C14 | H13 | 84.3° | 151.5° |
| N3 | C13 | C12 | H17 | 154.6° | 151.4° |
| N3 | C13 | C12 | H18 | 83.0° | 85.5° |
| F | C10 | N2 | C9 | 179.8° | 180.0° |
| C10 | N2 | C9 | H6 | 176.5° | 180.0° |
| C15 | C16 | N3 | H9 | 124.4° | 126.3° |
| C15 | C16 | C11 | H8 | 41.2° | 47.0° |
| C16 | C15 | H10 | H11 | 123.5° | 122.9° |
| C16 | C15 | C14 | H12 | 119.5° | 118.5° |
| C16 | C15 | C14 | H13 | 118.5° | 118.4° |
| C15 | C16 | N3 | H14 | 63.1° | 62.3° |
| N3 | C16 | C11 | H8 | 148.3° | 151.7° |
| N3 | C16 | C15 | H10 | 152.3° | 85.5° |
| N3 | C16 | C15 | H11 | 85.3° | 151.7° |
| C16 | N3 | C13 | H16 | 179.2° | 179.7° |
| H1 | C1 | C | H5 | 0.1° | 0.0° |
| H8 | C11 | C16 | H9 | 87.5° | 82.4° |
| H8 | C11 | C12 | H17 | 5.4° | 0.1° |
| H8 | C11 | C12 | H18 | 127.7° | 122.9° |
| H9 | C16 | C15 | H10 | 82.8° | 40.7° |
| H9 | C16 | C15 | H11 | 39.7° | 82.2° |
| H9 | C16 | N3 | H14 | 61.3° | 64.0° |
| H10 | C15 | C14 | H12 | 0.7° | 0.0° |
| H10 | C15 | C14 | H13 | 122.8° | 123.0° |
| H11 | C15 | C14 | H12 | 121.7° | 123.0° |
| H11 | C15 | C14 | H13 | 0.3° | 0.1° |
| H12 | C14 | C13 | H16 | 81.7° | 40.3° |
| H13 | C14 | C13 | H16 | 40.4° | 82.6° |
| H14 | N3 | C13 | H16 | 61.5° | 63.3° |
| H16 | C13 | C12 | H17 | 81.6° | 82.3° |
| H16 | C13 | C12 | H18 | 40.7° | 40.7° |
