155
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N18 | C17 | doub | 1.30Å | 1.36Å | |
| N18 | H18 | sing | 0.97Å | 1.02Å | |
| C17 | N19 | sing | 1.38Å | 1.35Å | |
| C17 | C12 | sing | 1.48Å | 1.48Å | |
| N19 | H191 | sing | 0.97Å | 1.02Å | |
| N19 | H192 | sing | 0.97Å | 1.02Å | |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.44Å | Aromatic |
| C13 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.41Å | 1.43Å | Aromatic |
| C4 | C3 | sing | 1.42Å | 1.45Å | Aromatic |
| C5 | C6 | sing | 1.36Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C1 | doub | 1.41Å | 1.42Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C1 | C2 | sing | 1.38Å | 1.46Å | Aromatic |
| C1 | C20 | sing | 1.48Å | 1.45Å | |
| C2 | C3 | doub | 1.40Å | 1.45Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C10 | sing | 1.41Å | 1.44Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.43Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C20 | O21 | doub | 1.21Å | 1.23Å | |
| C20 | N22 | sing | 1.35Å | 1.27Å | |
| N22 | C23 | sing | 1.40Å | 1.31Å | |
| N22 | H22 | sing | 0.97Å | 1.02Å | |
| C23 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C28 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.10Å | |
| C27 | C26 | doub | 1.40Å | 1.42Å | Aromatic |
| C27 | C35 | sing | 1.47Å | 1.45Å | |
| C26 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C32 | sing | 1.51Å | 1.50Å | |
| C25 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.10Å | |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C32 | C33 | sing | 1.53Å | 1.57Å | |
| C32 | H321 | sing | 1.09Å | 1.12Å | |
| C32 | H322 | sing | 1.09Å | 1.11Å | |
| C33 | N34 | sing | 1.46Å | 1.45Å | |
| C33 | H331 | sing | 1.09Å | 1.12Å | |
| C33 | H332 | sing | 1.09Å | 1.11Å | |
| N34 | C35 | doub | 1.29Å | 1.36Å | |
| C35 | C40 | sing | 1.51Å | 1.47Å | |
| C40 | C41 | sing | 1.53Å | 1.53Å | |
| C40 | C45 | sing | 1.53Å | 1.54Å | |
| C40 | H40 | sing | 1.09Å | 1.11Å | |
| C41 | H411 | sing | 1.09Å | 1.11Å | |
| C41 | H412 | sing | 1.09Å | 1.12Å | |
| C41 | H413 | sing | 1.09Å | 1.11Å | |
| C45 | H451 | sing | 1.09Å | 1.11Å | |
| C45 | H452 | sing | 1.09Å | 1.12Å | |
| C45 | H453 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | N18 | H18 | 119.2° | 120.0° |
| N18 | C17 | N19 | 118.8° | 119.9° |
| N18 | C17 | C12 | 121.0° | 120.0° |
| N19 | C17 | C12 | 120.2° | 120.0° |
| C17 | N19 | H191 | 118.8° | 120.0° |
| C17 | N19 | H192 | 108.8° | 120.0° |
| C17 | C12 | C13 | 116.0° | 119.7° |
| C17 | C12 | C11 | 125.4° | 119.7° |
| H191 | N19 | H192 | 109.0° | 120.0° |
| C13 | C12 | C11 | 118.5° | 120.5° |
| C12 | C13 | C4 | 123.0° | 119.5° |
| C12 | C13 | H13 | 118.2° | 120.2° |
| C12 | C11 | C10 | 119.4° | 120.9° |
| C12 | C11 | H11 | 120.6° | 119.6° |
| C4 | C13 | H13 | 118.9° | 120.3° |
| C13 | C4 | C5 | 119.1° | 120.9° |
| C13 | C4 | C3 | 120.0° | 119.5° |
| C5 | C4 | C3 | 120.7° | 119.7° |
| C4 | C5 | C6 | 121.0° | 120.0° |
| C4 | C5 | H5 | 119.8° | 120.0° |
| C4 | C3 | C2 | 117.5° | 119.5° |
| C4 | C3 | C10 | 117.3° | 119.7° |
| C6 | C5 | H5 | 119.2° | 120.0° |
| C5 | C6 | C1 | 120.5° | 120.8° |
| C5 | C6 | H6 | 119.7° | 119.6° |
| C1 | C6 | H6 | 119.9° | 119.5° |
| C6 | C1 | C2 | 119.2° | 120.5° |
| C6 | C1 | C20 | 115.4° | 119.7° |
| C2 | C1 | C20 | 125.2° | 119.8° |
| C1 | C2 | C3 | 121.0° | 119.5° |
| C1 | C2 | H2 | 119.9° | 120.2° |
| C1 | C20 | O21 | 127.0° | 120.0° |
| C1 | C20 | N22 | 112.8° | 120.0° |
| C3 | C2 | H2 | 119.1° | 120.3° |
| C2 | C3 | C10 | 125.1° | 120.8° |
| C3 | C10 | C11 | 121.9° | 119.9° |
| C3 | C10 | H10 | 119.3° | 120.0° |
| C11 | C10 | H10 | 118.9° | 120.0° |
| C10 | C11 | H11 | 120.0° | 119.5° |
| O21 | C20 | N22 | 120.2° | 120.0° |
| C20 | N22 | C23 | 115.8° | 120.0° |
| C20 | N22 | H22 | 120.6° | 120.0° |
| C23 | N22 | H22 | 123.5° | 120.0° |
| N22 | C23 | C28 | 121.3° | 119.9° |
| N22 | C23 | C24 | 116.2° | 120.0° |
| C28 | C23 | C24 | 122.2° | 120.1° |
| C23 | C28 | C27 | 117.0° | 119.4° |
| C23 | C28 | H28 | 121.2° | 120.2° |
| C23 | C24 | C25 | 120.7° | 120.4° |
| C23 | C24 | H24 | 119.6° | 119.8° |
| C27 | C28 | H28 | 121.8° | 120.3° |
| C28 | C27 | C26 | 121.2° | 120.0° |
| C28 | C27 | C35 | 121.1° | 121.3° |
| C26 | C27 | C35 | 117.6° | 118.7° |
| C27 | C26 | C25 | 120.8° | 120.1° |
| C27 | C26 | C32 | 118.9° | 118.6° |
| C27 | C35 | N34 | 122.7° | 119.8° |
| C27 | C35 | C40 | 119.8° | 120.1° |
| C25 | C26 | C32 | 120.4° | 121.2° |
| C26 | C25 | C24 | 117.9° | 120.0° |
| C26 | C25 | H25 | 121.0° | 120.0° |
| C26 | C32 | C33 | 112.9° | 109.5° |
| C26 | C32 | H321 | 111.0° | 109.5° |
| C26 | C32 | H322 | 111.0° | 109.5° |
| C24 | C25 | H25 | 121.1° | 120.0° |
| C25 | C24 | H24 | 119.7° | 119.8° |
| C33 | C32 | H321 | 110.9° | 109.5° |
| C33 | C32 | H322 | 111.0° | 109.4° |
| C32 | C33 | N34 | 110.6° | 111.2° |
| C32 | C33 | H331 | 111.8° | 109.1° |
| C32 | C33 | H332 | 111.8° | 109.2° |
| H321 | C32 | H322 | 99.4° | 109.5° |
| N34 | C33 | H331 | 111.8° | 109.1° |
| N34 | C33 | H332 | 111.8° | 109.2° |
| C33 | N34 | C35 | 121.9° | 122.2° |
| H331 | C33 | H332 | 98.5° | 109.0° |
| N34 | C35 | C40 | 117.4° | 120.1° |
| C35 | C40 | C41 | 107.5° | 109.5° |
| C35 | C40 | C45 | 105.1° | 109.4° |
| C35 | C40 | H40 | 118.2° | 109.5° |
| C41 | C40 | C45 | 120.5° | 109.5° |
| C41 | C40 | H40 | 102.0° | 109.5° |
| C40 | C41 | H411 | 107.5° | 109.5° |
| C40 | C41 | H412 | 112.9° | 109.5° |
| C40 | C41 | H413 | 112.9° | 109.5° |
| C45 | C40 | H40 | 104.4° | 109.4° |
| C40 | C45 | H451 | 105.1° | 109.5° |
| C40 | C45 | H452 | 113.9° | 109.5° |
| C40 | C45 | H453 | 113.9° | 109.4° |
| H411 | C41 | H412 | 113.0° | 109.5° |
| H411 | C41 | H413 | 113.0° | 109.5° |
| H412 | C41 | H413 | 97.5° | 109.4° |
| H451 | C45 | H452 | 113.9° | 109.5° |
| H451 | C45 | H453 | 113.8° | 109.4° |
| H452 | C45 | H453 | 96.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N18 | C17 | N19 | C12 | 179.2° | 179.9° |
| N18 | C17 | N19 | H191 | 180.0° | 0.2° |
| N18 | C17 | N19 | H192 | 54.7° | 180.0° |
| N18 | C17 | C12 | C13 | 150.2° | 0.0° |
| N18 | C17 | C12 | C11 | 29.7° | 179.9° |
| H18 | N18 | C17 | N19 | 21.6° | 0.1° |
| H18 | N18 | C17 | C12 | 159.2° | 180.0° |
| C17 | N19 | H191 | H192 | 125.3° | 179.8° |
| N19 | C17 | C12 | C13 | 29.0° | 179.9° |
| N19 | C17 | C12 | C11 | 151.1° | 0.0° |
| C12 | C17 | N19 | H191 | 0.8° | 179.9° |
| C12 | C17 | N19 | H192 | 124.5° | 0.1° |
| C17 | C12 | C13 | C11 | 179.9° | 179.9° |
| C17 | C12 | C13 | C4 | 180.0° | 180.0° |
| C17 | C12 | C13 | H13 | 0.0° | 0.0° |
| C17 | C12 | C11 | C10 | 179.6° | 180.0° |
| C17 | C12 | C11 | H11 | 0.4° | 0.0° |
| C12 | C13 | C4 | H13 | 180.0° | 180.0° |
| C12 | C13 | C4 | C5 | 175.7° | 180.0° |
| C12 | C13 | C4 | C3 | 0.3° | 0.1° |
| C13 | C12 | C11 | C10 | 0.2° | 0.1° |
| C13 | C12 | C11 | H11 | 179.8° | 179.9° |
| C11 | C12 | C13 | C4 | 0.1° | 0.1° |
| C11 | C12 | C13 | H13 | 179.9° | 179.9° |
| C12 | C11 | C10 | C3 | 0.4° | 0.1° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | H10 | 179.6° | 180.0° |
| C13 | C4 | C5 | C3 | 176.0° | 180.0° |
| C13 | C4 | C5 | C6 | 176.3° | 180.0° |
| C13 | C4 | C5 | H5 | 3.8° | 0.0° |
| C13 | C4 | C3 | C2 | 176.6° | 179.8° |
| C13 | C4 | C3 | C10 | 0.1° | 0.0° |
| H13 | C13 | C4 | C5 | 4.2° | 0.0° |
| H13 | C13 | C4 | C3 | 179.7° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.5° | 0.1° |
| C4 | C5 | C6 | H6 | 179.5° | 180.0° |
| C5 | C4 | C3 | C2 | 0.6° | 0.3° |
| C5 | C4 | C3 | C10 | 175.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.6° |
| C4 | C3 | C2 | C10 | 176.1° | 179.7° |
| C4 | C3 | C2 | H2 | 179.8° | 179.7° |
| C4 | C3 | C10 | C11 | 0.2° | 0.1° |
| C4 | C3 | C10 | H10 | 179.7° | 180.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 0.8° | 0.3° |
| C5 | C6 | C1 | C20 | 175.4° | 180.0° |
| H5 | C5 | C6 | C1 | 179.5° | 179.9° |
| H5 | C5 | C6 | H6 | 0.5° | 0.0° |
| C6 | C1 | C2 | C20 | 175.8° | 179.6° |
| C6 | C1 | C2 | C3 | 0.4° | 0.6° |
| C6 | C1 | C2 | H2 | 179.6° | 179.6° |
| C6 | C1 | C20 | O21 | 13.8° | 179.9° |
| C6 | C1 | C20 | N22 | 166.0° | 0.1° |
| H6 | C6 | C1 | C2 | 179.2° | 179.8° |
| H6 | C6 | C1 | C20 | 4.6° | 0.2° |
| C1 | C2 | C3 | H2 | 180.0° | 179.8° |
| C1 | C2 | C3 | C10 | 175.9° | 179.7° |
| C2 | C1 | C20 | O21 | 162.1° | 0.3° |
| C2 | C1 | C20 | N22 | 18.0° | 179.7° |
| C20 | C1 | C2 | C3 | 175.4° | 179.8° |
| C20 | C1 | C2 | H2 | 4.6° | 0.0° |
| C1 | C20 | O21 | N22 | 179.9° | 180.0° |
| C1 | C20 | N22 | C23 | 139.0° | 174.8° |
| C1 | C20 | N22 | H22 | 41.0° | 5.4° |
| C2 | C3 | C10 | C11 | 175.9° | 179.8° |
| C2 | C3 | C10 | H10 | 4.1° | 0.3° |
| H2 | C2 | C3 | C10 | 4.1° | 0.0° |
| C3 | C10 | C11 | H10 | 180.0° | 179.9° |
| C3 | C10 | C11 | H11 | 179.6° | 180.0° |
| H10 | C10 | C11 | H11 | 0.5° | 0.0° |
| O21 | C20 | N22 | C23 | 40.8° | 5.2° |
| O21 | C20 | N22 | H22 | 139.2° | 174.6° |
| C20 | N22 | C23 | H22 | 180.0° | 179.8° |
| C20 | N22 | C23 | C28 | 88.3° | 33.1° |
| C20 | N22 | C23 | C24 | 98.5° | 146.9° |
| N22 | C23 | C28 | C24 | 172.8° | 180.0° |
| N22 | C23 | C28 | C27 | 165.9° | 179.7° |
| N22 | C23 | C28 | H28 | 14.0° | 0.0° |
| N22 | C23 | C24 | C25 | 169.2° | 180.0° |
| N22 | C23 | C24 | H24 | 10.8° | 0.1° |
| H22 | N22 | C23 | C28 | 91.7° | 147.1° |
| H22 | N22 | C23 | C24 | 81.5° | 32.9° |
| C23 | C28 | C27 | H28 | 180.0° | 179.8° |
| C23 | C28 | C27 | C26 | 4.9° | 0.6° |
| C23 | C28 | C27 | C35 | 169.8° | 179.8° |
| C28 | C23 | C24 | C25 | 4.0° | 0.0° |
| C28 | C23 | C24 | H24 | 176.1° | 179.9° |
| C24 | C23 | C28 | C27 | 6.9° | 0.3° |
| C24 | C23 | C28 | H28 | 173.2° | 180.0° |
| C23 | C24 | C25 | C26 | 1.0° | 0.0° |
| C23 | C24 | C25 | H24 | 179.9° | 180.0° |
| C23 | C24 | C25 | H25 | 179.0° | 180.0° |
| C28 | C27 | C26 | C35 | 174.9° | 179.2° |
| C28 | C27 | C26 | C25 | 0.2° | 0.7° |
| C28 | C27 | C26 | C32 | 179.3° | 179.6° |
| C28 | C27 | C35 | N34 | 160.2° | 160.8° |
| C28 | C27 | C35 | C40 | 16.8° | 19.5° |
| H28 | C28 | C27 | C26 | 175.1° | 179.6° |
| H28 | C28 | C27 | C35 | 10.1° | 0.5° |
| C27 | C26 | C25 | C32 | 179.1° | 179.7° |
| C27 | C26 | C25 | C24 | 2.8° | 0.4° |
| C27 | C26 | C25 | H25 | 177.2° | 179.6° |
| C27 | C26 | C32 | C33 | 33.7° | 33.7° |
| C27 | C26 | C32 | H321 | 158.9° | 153.7° |
| C27 | C26 | C32 | H322 | 91.6° | 86.3° |
| C26 | C27 | C35 | N34 | 14.7° | 18.4° |
| C26 | C27 | C35 | C40 | 168.2° | 161.4° |
| C35 | C27 | C26 | C25 | 174.7° | 179.8° |
| C35 | C27 | C26 | C32 | 4.4° | 0.5° |
| C27 | C35 | N34 | C33 | 0.5° | 1.0° |
| C27 | C35 | N34 | C40 | 177.1° | 179.8° |
| C27 | C35 | C40 | C41 | 98.8° | 65.2° |
| C27 | C35 | C40 | C45 | 131.7° | 174.8° |
| C27 | C35 | C40 | H40 | 15.7° | 54.8° |
| C26 | C25 | C24 | H25 | 180.0° | 180.0° |
| C26 | C25 | C24 | H24 | 178.9° | 180.0° |
| C25 | C26 | C32 | C33 | 145.5° | 146.6° |
| C25 | C26 | C32 | H321 | 20.2° | 26.6° |
| C25 | C26 | C32 | H322 | 89.3° | 93.4° |
| C32 | C26 | C25 | C24 | 176.3° | 179.9° |
| C32 | C26 | C25 | H25 | 3.7° | 0.0° |
| C26 | C32 | C33 | H321 | 125.3° | 120.0° |
| C26 | C32 | C33 | H322 | 125.3° | 120.0° |
| C26 | C32 | H321 | H322 | 116.9° | 120.0° |
| C26 | C32 | C33 | N34 | 44.6° | 49.9° |
| C26 | C32 | C33 | H331 | 80.7° | 70.5° |
| C26 | C32 | C33 | H332 | 169.9° | 170.4° |
| H25 | C25 | C24 | H24 | 1.1° | 0.0° |
| C33 | C32 | H321 | H322 | 116.8° | 120.0° |
| C32 | C33 | N34 | H331 | 125.3° | 120.4° |
| C32 | C33 | N34 | H332 | 125.3° | 120.5° |
| C32 | C33 | H331 | H332 | 117.7° | 119.2° |
| C32 | C33 | N34 | C35 | 29.1° | 36.0° |
| H321 | C32 | C33 | N34 | 169.8° | 169.9° |
| H321 | C32 | C33 | H331 | 44.6° | 49.5° |
| H321 | C32 | C33 | H332 | 64.8° | 69.6° |
| H322 | C32 | C33 | N34 | 80.7° | 70.1° |
| H322 | C32 | C33 | H331 | 154.0° | 169.5° |
| H322 | C32 | C33 | H332 | 44.6° | 50.4° |
| N34 | C33 | H331 | H332 | 117.7° | 119.1° |
| C33 | N34 | C35 | C40 | 177.6° | 179.2° |
| H331 | C33 | N34 | C35 | 96.2° | 84.3° |
| H332 | C33 | N34 | C35 | 154.4° | 156.6° |
| N34 | C35 | C40 | C41 | 84.0° | 114.5° |
| N34 | C35 | C40 | C45 | 45.5° | 5.5° |
| N34 | C35 | C40 | H40 | 161.5° | 125.4° |
| C35 | C40 | C41 | C45 | 120.1° | 120.0° |
| C35 | C40 | C41 | H40 | 125.0° | 120.0° |
| C35 | C40 | C45 | H40 | 125.1° | 120.0° |
| C35 | C40 | C41 | H411 | 180.0° | 180.0° |
| C35 | C40 | C41 | H412 | 54.7° | 60.0° |
| C35 | C40 | C41 | H413 | 54.7° | 60.0° |
| C35 | C40 | C45 | H451 | 180.0° | 64.9° |
| C35 | C40 | C45 | H452 | 54.7° | 55.1° |
| C35 | C40 | C45 | H453 | 54.7° | 175.1° |
| C41 | C40 | C45 | H40 | 113.6° | 120.0° |
| C40 | C41 | H411 | H412 | 125.2° | 120.0° |
| C40 | C41 | H411 | H413 | 125.3° | 120.0° |
| C40 | C41 | H412 | H413 | 118.8° | 120.0° |
| C41 | C40 | C45 | H451 | 58.7° | 55.1° |
| C41 | C40 | C45 | H452 | 176.0° | 175.1° |
| C41 | C40 | C45 | H453 | 66.6° | 64.8° |
| C45 | C40 | C41 | H411 | 59.8° | 60.0° |
| C45 | C40 | C41 | H412 | 65.4° | 180.0° |
| C45 | C40 | C41 | H413 | 174.8° | 60.0° |
| C40 | C45 | H451 | H452 | 125.3° | 120.0° |
| C40 | C45 | H451 | H453 | 125.3° | 119.9° |
| C40 | C45 | H452 | H453 | 119.8° | 120.0° |
| H40 | C40 | C41 | H411 | 55.0° | 60.0° |
| H40 | C40 | C41 | H412 | 179.7° | 60.0° |
| H40 | C40 | C41 | H413 | 70.3° | 180.0° |
| H40 | C40 | C45 | H451 | 54.9° | 175.1° |
| H40 | C40 | C45 | H452 | 70.4° | 64.9° |
| H40 | C40 | C45 | H453 | 179.8° | 55.2° |
| H411 | C41 | H412 | H413 | 119.0° | 120.0° |
| H451 | C45 | H452 | H453 | 119.7° | 120.0° |
