DNV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | N16 | sing | 1.46Å | 1.45Å | |
| C15 | N16 | sing | 1.37Å | 1.36Å | Aromatic |
| C15 | C14 | doub | 1.35Å | 1.37Å | Aromatic |
| N16 | C12 | sing | 1.35Å | 1.37Å | Aromatic |
| C14 | N13 | sing | 1.34Å | 1.36Å | Aromatic |
| C12 | N13 | doub | 1.30Å | 1.34Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.49Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | O09 | sing | 1.43Å | 1.40Å | |
| O09 | C08 | sing | 1.43Å | 1.43Å | |
| C06 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.47Å | 1.42Å | Aromatic |
| C20 | C18 | doub | 1.34Å | 1.38Å | Aromatic |
| N29 | C21 | doub | 1.33Å | 1.36Å | Aromatic |
| N29 | C28 | sing | 1.32Å | 1.34Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.51Å | 1.53Å | |
| C08 | C18 | sing | 1.51Å | 1.53Å | |
| C21 | C22 | sing | 1.41Å | 1.38Å | Aromatic |
| C07 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | N19 | sing | 1.37Å | 1.32Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | N19 | sing | 1.37Å | 1.37Å | Aromatic |
| C22 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | CL1 | sing | 1.74Å | 1.78Å | |
| C27 | C23 | sing | 1.40Å | 1.37Å | Aromatic |
| C23 | C24 | sing | 1.48Å | 1.52Å | |
| C24 | O26 | doub | 1.21Å | 1.26Å | |
| C24 | O25 | sing | 1.35Å | 1.26Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C28 | H8 | sing | 1.08Å | 1.08Å | |
| C03 | H9 | sing | 1.08Å | 1.08Å | |
| C04 | H10 | sing | 1.08Å | 1.08Å | |
| C05 | H11 | sing | 1.08Å | 1.08Å | |
| C06 | H12 | sing | 1.08Å | 1.08Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.08Å | 1.08Å | |
| N19 | H15 | sing | 0.97Å | 1.00Å | |
| O25 | H16 | sing | 0.97Å | 0.95Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | N16 | C15 | 126.4° | 126.4° |
| C17 | N16 | C12 | 126.4° | 126.4° |
| N16 | C17 | H4 | 109.5° | 109.5° |
| N16 | C17 | H5 | 109.5° | 109.5° |
| N16 | C17 | H6 | 109.5° | 109.5° |
| N16 | C15 | C14 | 106.3° | 106.8° |
| C15 | N16 | C12 | 107.1° | 107.2° |
| N16 | C15 | H3 | 126.8° | 126.6° |
| C15 | C14 | N13 | 110.6° | 108.0° |
| C14 | C15 | H3 | 126.8° | 126.6° |
| C15 | C14 | H19 | 124.7° | 126.1° |
| N16 | C12 | N13 | 110.4° | 108.7° |
| N16 | C12 | C11 | 124.8° | 125.7° |
| C14 | N13 | C12 | 105.6° | 109.2° |
| N13 | C14 | H19 | 124.7° | 125.9° |
| N13 | C12 | C11 | 124.8° | 125.6° |
| C12 | C11 | C10 | 112.1° | 109.5° |
| C12 | C11 | H17 | 108.8° | 109.5° |
| C12 | C11 | H18 | 108.8° | 109.4° |
| C11 | C10 | O09 | 108.2° | 109.5° |
| C11 | C10 | H1 | 109.8° | 109.5° |
| C11 | C10 | H2 | 109.8° | 109.5° |
| C10 | C11 | H17 | 108.8° | 109.5° |
| C10 | C11 | H18 | 108.8° | 109.5° |
| C10 | O09 | C08 | 113.9° | 114.0° |
| O09 | C10 | H1 | 109.8° | 109.5° |
| O09 | C10 | H2 | 109.8° | 109.5° |
| O09 | C08 | C07 | 108.5° | 109.5° |
| O09 | C08 | C18 | 108.7° | 109.4° |
| O09 | C08 | H13 | 110.9° | 109.5° |
| C05 | C06 | C07 | 121.1° | 120.0° |
| C06 | C05 | C04 | 120.2° | 120.0° |
| C06 | C05 | H11 | 119.9° | 120.0° |
| C05 | C06 | H12 | 119.5° | 120.0° |
| C06 | C07 | C08 | 121.5° | 120.0° |
| C06 | C07 | C02 | 117.5° | 120.0° |
| C07 | C06 | H12 | 119.5° | 120.0° |
| C21 | C20 | C18 | 107.2° | 107.0° |
| C20 | C21 | N29 | 131.2° | 133.8° |
| C20 | C21 | C22 | 106.0° | 105.7° |
| C21 | C20 | H7 | 126.4° | 126.5° |
| C20 | C18 | C08 | 125.9° | 125.1° |
| C20 | C18 | N19 | 108.2° | 109.9° |
| C18 | C20 | H7 | 126.4° | 126.5° |
| C21 | N29 | C28 | 117.4° | 121.8° |
| N29 | C21 | C22 | 122.8° | 120.5° |
| N29 | C28 | C27 | 121.8° | 121.5° |
| N29 | C28 | H8 | 119.1° | 119.2° |
| C05 | C04 | C03 | 120.1° | 120.1° |
| C05 | C04 | H10 | 120.0° | 120.0° |
| C04 | C05 | H11 | 119.9° | 120.0° |
| C07 | C08 | C18 | 109.8° | 109.5° |
| C08 | C07 | C02 | 121.0° | 120.0° |
| C07 | C08 | H13 | 109.5° | 109.4° |
| C08 | C18 | N19 | 125.9° | 125.0° |
| C18 | C08 | H13 | 109.5° | 109.5° |
| C21 | C22 | N19 | 107.9° | 107.4° |
| C21 | C22 | C23 | 119.5° | 118.8° |
| C07 | C02 | C03 | 121.7° | 120.0° |
| C07 | C02 | CL1 | 120.0° | 120.0° |
| C18 | N19 | C22 | 110.7° | 109.9° |
| C18 | N19 | H15 | 124.7° | 125.1° |
| C28 | C27 | C23 | 120.8° | 119.5° |
| C27 | C28 | H8 | 119.1° | 119.3° |
| C28 | C27 | H14 | 119.6° | 120.2° |
| C04 | C03 | C02 | 119.5° | 119.9° |
| C04 | C03 | H9 | 120.2° | 120.0° |
| C03 | C04 | H10 | 119.9° | 120.0° |
| N19 | C22 | C23 | 132.6° | 133.8° |
| C22 | N19 | H15 | 124.6° | 125.1° |
| C22 | C23 | C27 | 117.8° | 117.9° |
| C22 | C23 | C24 | 121.0° | 121.0° |
| C03 | C02 | CL1 | 118.3° | 120.0° |
| C02 | C03 | H9 | 120.3° | 120.0° |
| C27 | C23 | C24 | 121.2° | 121.0° |
| C23 | C27 | H14 | 119.6° | 120.3° |
| C23 | C24 | O26 | 119.9° | 120.0° |
| C23 | C24 | O25 | 120.0° | 120.0° |
| O26 | C24 | O25 | 120.1° | 120.0° |
| C24 | O25 | H16 | 109.5° | 117.0° |
| H1 | C10 | H2 | 109.5° | 109.4° |
| H4 | C17 | H5 | 109.5° | 109.5° |
| H4 | C17 | H6 | 109.4° | 109.5° |
| H5 | C17 | H6 | 109.5° | 109.4° |
| H17 | C11 | H18 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | N16 | C15 | C12 | 180.0° | 180.0° |
| C17 | N16 | C15 | C14 | 180.0° | 179.9° |
| C17 | N16 | C12 | N13 | 179.9° | 179.9° |
| C17 | N16 | C12 | C11 | 0.1° | 0.1° |
| C17 | N16 | C15 | H3 | 0.0° | 0.3° |
| N16 | C17 | H4 | H5 | 120.0° | 120.0° |
| N16 | C17 | H4 | H6 | 120.0° | 120.1° |
| N16 | C17 | H5 | H6 | 120.0° | 120.0° |
| N16 | C15 | C14 | H3 | 180.0° | 179.8° |
| N16 | C15 | C14 | N13 | 0.1° | 0.0° |
| C15 | N16 | C12 | N13 | 0.1° | 0.0° |
| C15 | N16 | C12 | C11 | 179.9° | 180.0° |
| C15 | N16 | C17 | H4 | 180.0° | 90.0° |
| C15 | N16 | C17 | H5 | 60.0° | 150.0° |
| C15 | N16 | C17 | H6 | 60.0° | 30.0° |
| N16 | C15 | C14 | H19 | 179.9° | 180.0° |
| C14 | C15 | N16 | C12 | 0.0° | 0.0° |
| C15 | C14 | N13 | H19 | 180.0° | 180.0° |
| C15 | C14 | N13 | C12 | 0.1° | 0.0° |
| N16 | C12 | N13 | C14 | 0.1° | 0.0° |
| N16 | C12 | N13 | C11 | 179.8° | 180.0° |
| N16 | C12 | C11 | C10 | 95.9° | 89.9° |
| C12 | N16 | C15 | H3 | 180.0° | 179.8° |
| C12 | N16 | C17 | H4 | 0.0° | 89.9° |
| C12 | N16 | C17 | H5 | 120.0° | 30.1° |
| C12 | N16 | C17 | H6 | 120.0° | 150.0° |
| N16 | C12 | C11 | H17 | 24.6° | 150.0° |
| N16 | C12 | C11 | H18 | 143.7° | 30.1° |
| C14 | N13 | C12 | C11 | 179.9° | 180.0° |
| N13 | C14 | C15 | H3 | 179.9° | 179.8° |
| N13 | C12 | C11 | C10 | 83.9° | 90.0° |
| N13 | C12 | C11 | H17 | 155.7° | 30.0° |
| N13 | C12 | C11 | H18 | 36.5° | 150.0° |
| C12 | N13 | C14 | H19 | 179.9° | 180.0° |
| C12 | C11 | C10 | H17 | 120.4° | 120.1° |
| C12 | C11 | C10 | H18 | 120.4° | 120.0° |
| C12 | C11 | C10 | O09 | 54.4° | 180.0° |
| C12 | C11 | C10 | H1 | 174.2° | 59.9° |
| C12 | C11 | C10 | H2 | 65.4° | 60.0° |
| C12 | C11 | H17 | H18 | 118.8° | 119.9° |
| C11 | C10 | O09 | H1 | 119.8° | 120.1° |
| C11 | C10 | O09 | H2 | 119.8° | 120.0° |
| C11 | C10 | O09 | C08 | 157.6° | 180.0° |
| C11 | C10 | H1 | H2 | 120.6° | 120.0° |
| C10 | C11 | H17 | H18 | 118.8° | 120.0° |
| C10 | O09 | C08 | C07 | 81.3° | 90.0° |
| C10 | O09 | C08 | C18 | 159.3° | 150.0° |
| O09 | C10 | H1 | H2 | 120.6° | 120.0° |
| C10 | O09 | C08 | H13 | 38.9° | 30.0° |
| O09 | C10 | C11 | H17 | 66.0° | 60.0° |
| O09 | C10 | C11 | H18 | 174.8° | 60.0° |
| O09 | C08 | C07 | C06 | 36.7° | 25.0° |
| O09 | C08 | C18 | C20 | 22.9° | 35.0° |
| O09 | C08 | C07 | C18 | 118.7° | 120.0° |
| O09 | C08 | C07 | H13 | 121.1° | 120.0° |
| O09 | C08 | C18 | H13 | 121.3° | 120.0° |
| O09 | C08 | C07 | C02 | 143.6° | 155.5° |
| O09 | C08 | C18 | N19 | 157.7° | 145.0° |
| C08 | O09 | C10 | H1 | 82.6° | 60.0° |
| C08 | O09 | C10 | H2 | 37.8° | 60.0° |
| C05 | C06 | C07 | H12 | 180.0° | 179.8° |
| C06 | C05 | C04 | H11 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 179.8° | 180.0° |
| C05 | C06 | C07 | C02 | 0.4° | 0.5° |
| C06 | C05 | C04 | C03 | 0.1° | 0.0° |
| C06 | C05 | C04 | H10 | 179.9° | 180.0° |
| C07 | C06 | C05 | C04 | 0.3° | 0.3° |
| C06 | C07 | C08 | C02 | 179.8° | 179.4° |
| C06 | C07 | C08 | C18 | 82.0° | 95.0° |
| C06 | C07 | C02 | C03 | 0.4° | 0.5° |
| C06 | C07 | C02 | CL1 | 179.7° | 179.8° |
| C07 | C06 | C05 | H11 | 179.7° | 179.7° |
| C06 | C07 | C08 | H13 | 157.8° | 145.0° |
| C21 | C20 | C18 | H7 | 180.0° | 179.7° |
| C20 | C21 | N29 | C22 | 179.7° | 180.0° |
| C20 | C21 | N29 | C28 | 179.9° | 179.9° |
| C21 | C20 | C18 | C08 | 179.8° | 180.0° |
| C21 | C20 | C18 | N19 | 0.4° | 0.0° |
| C20 | C21 | C22 | N19 | 0.1° | 0.0° |
| C20 | C21 | C22 | C23 | 179.9° | 180.0° |
| C18 | C20 | C21 | N29 | 179.9° | 180.0° |
| C20 | C18 | C08 | C07 | 95.6° | 85.0° |
| C20 | C18 | C08 | N19 | 179.3° | 180.0° |
| C18 | C20 | C21 | C22 | 0.3° | 0.0° |
| C20 | C18 | N19 | C22 | 0.3° | 0.0° |
| C20 | C18 | C08 | H13 | 144.2° | 155.1° |
| C20 | C18 | N19 | H15 | 179.7° | 179.9° |
| C21 | N29 | C28 | C27 | 0.2° | 0.1° |
| N29 | C21 | C22 | N19 | 179.9° | 180.0° |
| N29 | C21 | C22 | C23 | 0.1° | 0.0° |
| N29 | C21 | C20 | H7 | 0.1° | 0.3° |
| C21 | N29 | C28 | H8 | 179.8° | 180.0° |
| C28 | N29 | C21 | C22 | 0.2° | 0.1° |
| N29 | C28 | C27 | H8 | 180.0° | 179.9° |
| N29 | C28 | C27 | C23 | 0.2° | 0.1° |
| N29 | C28 | C27 | H14 | 179.8° | 180.0° |
| C05 | C04 | C03 | H10 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 0.1° | 0.0° |
| C05 | C04 | C03 | H9 | 180.0° | 180.0° |
| C04 | C05 | C06 | H12 | 179.7° | 180.0° |
| C07 | C08 | C18 | H13 | 120.2° | 120.0° |
| C07 | C08 | C18 | N19 | 83.8° | 95.1° |
| C08 | C07 | C02 | C03 | 179.9° | 180.0° |
| C08 | C07 | C02 | CL1 | 0.1° | 0.3° |
| C08 | C07 | C06 | H12 | 0.2° | 0.2° |
| C18 | C08 | C07 | C02 | 97.7° | 84.5° |
| C08 | C18 | N19 | C22 | 179.7° | 180.0° |
| C08 | C18 | C20 | H7 | 0.2° | 0.3° |
| C08 | C18 | N19 | H15 | 0.3° | 0.1° |
| C21 | C22 | N19 | C18 | 0.1° | 0.0° |
| C21 | C22 | N19 | C23 | 180.0° | 180.0° |
| C21 | C22 | C23 | C27 | 0.1° | 0.0° |
| C21 | C22 | C23 | C24 | 179.9° | 180.0° |
| C22 | C21 | C20 | H7 | 179.7° | 179.7° |
| C21 | C22 | N19 | H15 | 179.9° | 179.9° |
| C07 | C02 | C03 | C04 | 0.2° | 0.3° |
| C07 | C02 | C03 | CL1 | 179.9° | 179.7° |
| C07 | C02 | C03 | H9 | 179.9° | 179.7° |
| C02 | C07 | C06 | H12 | 179.6° | 179.7° |
| C02 | C07 | C08 | H13 | 22.5° | 35.5° |
| C18 | N19 | C22 | H15 | 180.0° | 179.9° |
| C18 | N19 | C22 | C23 | 179.8° | 180.0° |
| N19 | C18 | C20 | H7 | 179.6° | 179.7° |
| N19 | C18 | C08 | H13 | 36.4° | 24.9° |
| C28 | C27 | C23 | C22 | 0.1° | 0.0° |
| C28 | C27 | C23 | H14 | 180.0° | 179.9° |
| C28 | C27 | C23 | C24 | 179.9° | 180.0° |
| C04 | C03 | C02 | H9 | 180.0° | 180.0° |
| C04 | C03 | C02 | CL1 | 179.9° | 180.0° |
| C03 | C04 | C05 | H11 | 179.9° | 180.0° |
| N19 | C22 | C23 | C27 | 179.9° | 180.0° |
| N19 | C22 | C23 | C24 | 0.1° | 0.0° |
| C22 | C23 | C27 | C24 | 180.0° | 180.0° |
| C22 | C23 | C24 | O26 | 13.7° | 0.0° |
| C22 | C23 | C24 | O25 | 166.3° | 180.0° |
| C22 | C23 | C27 | H14 | 179.9° | 179.9° |
| C23 | C22 | N19 | H15 | 0.2° | 0.1° |
| C02 | C03 | C04 | H10 | 180.0° | 180.0° |
| CL1 | C02 | C03 | H9 | 0.1° | 0.0° |
| C27 | C23 | C24 | O26 | 166.3° | 180.0° |
| C27 | C23 | C24 | O25 | 13.7° | 0.0° |
| C23 | C27 | C28 | H8 | 179.8° | 180.0° |
| C23 | C24 | O26 | O25 | 180.0° | 180.0° |
| C24 | C23 | C27 | H14 | 0.1° | 0.1° |
| C23 | C24 | O25 | H16 | 179.9° | 180.0° |
| O26 | C24 | O25 | H16 | 0.0° | 0.0° |
| H1 | C10 | C11 | H17 | 53.8° | NaN° |
| H1 | C10 | C11 | H18 | 65.4° | 60.0° |
| H2 | C10 | C11 | H17 | 174.2° | 60.0° |
| H2 | C10 | C11 | H18 | 55.0° | 180.0° |
| H3 | C15 | C14 | H19 | 0.1° | 0.3° |
| H4 | C17 | H5 | H6 | 120.0° | 120.0° |
| H8 | C28 | C27 | H14 | 0.2° | 0.1° |
| H9 | C03 | C04 | H10 | 0.0° | 0.0° |
| H10 | C04 | C05 | H11 | 0.1° | 0.0° |
| H11 | C05 | C06 | H12 | 0.3° | 0.0° |
