67T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N23 | C19 | sing | 1.38Å | 1.38Å | |
| N20 | C19 | doub | 1.33Å | 1.36Å | Aromatic |
| N20 | C21 | sing | 1.33Å | 1.36Å | Aromatic |
| N24 | C21 | sing | 1.38Å | 1.37Å | |
| C19 | C18 | sing | 1.41Å | 1.39Å | Aromatic |
| C21 | N22 | doub | 1.33Å | 1.34Å | Aromatic |
| C18 | C30 | sing | 1.43Å | 1.43Å | |
| C18 | C17 | doub | 1.41Å | 1.38Å | Aromatic |
| N22 | C17 | sing | 1.33Å | 1.35Å | Aromatic |
| C30 | N31 | trip | 1.14Å | 1.16Å | |
| C17 | N16 | sing | 1.38Å | 1.38Å | |
| C28 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.41Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| N16 | C14 | sing | 1.46Å | 1.45Å | |
| C29 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | C08 | sing | 1.51Å | 1.54Å | |
| C26 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | N09 | sing | 1.40Å | 1.43Å | |
| C08 | N09 | sing | 1.36Å | 1.38Å | |
| C08 | N07 | doub | 1.30Å | 1.30Å | |
| N09 | C10 | sing | 1.35Å | 1.42Å | |
| N07 | C04 | sing | 1.36Å | 1.40Å | |
| C10 | O12 | doub | 1.22Å | 1.23Å | |
| C10 | C05 | sing | 1.47Å | 1.51Å | |
| C04 | C05 | doub | 1.41Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.40Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.41Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | CL1 | sing | 1.74Å | 1.74Å | |
| C06 | C01 | doub | 1.38Å | 1.41Å | Aromatic |
| C02 | C01 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C26 | H4 | sing | 1.08Å | 1.08Å | |
| C28 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.08Å | 1.08Å | |
| C02 | H7 | sing | 1.08Å | 1.08Å | |
| C03 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| N16 | H10 | sing | 0.97Å | 1.00Å | |
| N23 | H11 | sing | 0.97Å | 1.00Å | |
| N23 | H12 | sing | 0.97Å | 1.00Å | |
| N24 | H13 | sing | 0.97Å | 1.00Å | |
| N24 | H14 | sing | 0.97Å | 1.00Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| C27 | H16 | sing | 1.08Å | 1.08Å | |
| C29 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N23 | C19 | N20 | 118.3° | 120.5° |
| N23 | C19 | C18 | 119.3° | 120.6° |
| C19 | N23 | H11 | 109.5° | 120.0° |
| C19 | N23 | H12 | 109.4° | 120.0° |
| C19 | N20 | C21 | 116.9° | 121.0° |
| N20 | C19 | C18 | 122.4° | 118.9° |
| N20 | C21 | N24 | 119.7° | 118.9° |
| N20 | C21 | N22 | 123.5° | 122.1° |
| N24 | C21 | N22 | 116.8° | 118.9° |
| C21 | N24 | H13 | 109.5° | 120.0° |
| C21 | N24 | H14 | 109.5° | 120.0° |
| C19 | C18 | C30 | 121.5° | 120.9° |
| C19 | C18 | C17 | 117.2° | 118.0° |
| C21 | N22 | C17 | 118.9° | 121.0° |
| C30 | C18 | C17 | 121.3° | 121.0° |
| C18 | C30 | N31 | 179.1° | 179.9° |
| C18 | C17 | N22 | 121.1° | 118.9° |
| C18 | C17 | N16 | 118.6° | 120.5° |
| N22 | C17 | N16 | 120.3° | 120.6° |
| C17 | N16 | C14 | 119.2° | 120.0° |
| C17 | N16 | H10 | 107.0° | 120.0° |
| C27 | C28 | C29 | 119.5° | 120.1° |
| C28 | C27 | C26 | 120.1° | 120.1° |
| C27 | C28 | H5 | 120.2° | 120.0° |
| C28 | C27 | H16 | 120.0° | 119.9° |
| C28 | C29 | C11 | 120.8° | 119.9° |
| C29 | C28 | H5 | 120.2° | 120.0° |
| C28 | C29 | H17 | 119.6° | 120.1° |
| C27 | C26 | C25 | 120.5° | 120.1° |
| C27 | C26 | H4 | 119.7° | 120.0° |
| C26 | C27 | H16 | 119.9° | 119.9° |
| N16 | C14 | C15 | 112.6° | 109.5° |
| N16 | C14 | C08 | 109.7° | 109.5° |
| N16 | C14 | H9 | 108.7° | 109.5° |
| C14 | N16 | H10 | 107.0° | 120.0° |
| C29 | C11 | C25 | 119.1° | 119.9° |
| C29 | C11 | N09 | 118.4° | 120.1° |
| C11 | C29 | H17 | 119.6° | 120.0° |
| C15 | C14 | C08 | 110.2° | 109.5° |
| C14 | C15 | H1 | 109.5° | 109.5° |
| C14 | C15 | H2 | 109.5° | 109.5° |
| C14 | C15 | H3 | 109.5° | 109.5° |
| C15 | C14 | H9 | 107.8° | 109.5° |
| C14 | C08 | N09 | 122.6° | 118.3° |
| C14 | C08 | N07 | 114.1° | 118.3° |
| C08 | C14 | H9 | 107.6° | 109.5° |
| C26 | C25 | C11 | 119.9° | 119.9° |
| C25 | C26 | H4 | 119.7° | 120.0° |
| C26 | C25 | H15 | 120.1° | 120.0° |
| C25 | C11 | N09 | 122.5° | 120.0° |
| C11 | C25 | H15 | 120.0° | 120.0° |
| C11 | N09 | C08 | 122.8° | 119.7° |
| C11 | N09 | C10 | 116.4° | 119.8° |
| N09 | C08 | N07 | 123.2° | 123.3° |
| C08 | N09 | C10 | 120.7° | 120.6° |
| C08 | N07 | C04 | 120.8° | 121.6° |
| N09 | C10 | O12 | 122.0° | 121.2° |
| N09 | C10 | C05 | 116.6° | 117.4° |
| N07 | C04 | C05 | 121.8° | 119.0° |
| N07 | C04 | C03 | 117.5° | 121.6° |
| O12 | C10 | C05 | 121.4° | 121.3° |
| C10 | C05 | C04 | 116.7° | 118.1° |
| C10 | C05 | C06 | 124.9° | 121.9° |
| C05 | C04 | C03 | 120.6° | 119.4° |
| C04 | C05 | C06 | 118.4° | 120.0° |
| C04 | C03 | C02 | 121.0° | 119.7° |
| C04 | C03 | H8 | 119.5° | 120.2° |
| C05 | C06 | CL1 | 122.9° | 120.3° |
| C05 | C06 | C01 | 120.7° | 119.5° |
| C03 | C02 | C01 | 119.0° | 120.8° |
| C03 | C02 | H7 | 120.5° | 119.5° |
| C02 | C03 | H8 | 119.5° | 120.1° |
| CL1 | C06 | C01 | 116.4° | 120.2° |
| C06 | C01 | C02 | 120.2° | 120.6° |
| C06 | C01 | H6 | 119.9° | 119.7° |
| C02 | C01 | H6 | 119.9° | 119.7° |
| C01 | C02 | H7 | 120.5° | 119.6° |
| H1 | C15 | H2 | 109.5° | 109.4° |
| H1 | C15 | H3 | 109.5° | 109.5° |
| H2 | C15 | H3 | 109.5° | 109.4° |
| H11 | N23 | H12 | 109.5° | 120.1° |
| H13 | N24 | H14 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N23 | C19 | N20 | C18 | 179.5° | 180.0° |
| N23 | C19 | N20 | C21 | 179.8° | 180.0° |
| N23 | C19 | C18 | C30 | 1.4° | 0.0° |
| N23 | C19 | C18 | C17 | 180.0° | 180.0° |
| C19 | N23 | H11 | H12 | 120.0° | 180.0° |
| C19 | N20 | C21 | N24 | 179.6° | 179.7° |
| C19 | N20 | C21 | N22 | 0.1° | 0.2° |
| N20 | C19 | C18 | C30 | 179.1° | 179.9° |
| N20 | C19 | C18 | C17 | 0.5° | 0.0° |
| N20 | C19 | N23 | H11 | 0.0° | 179.9° |
| N20 | C19 | N23 | H12 | 120.0° | 0.0° |
| N20 | C21 | N24 | N22 | 179.7° | 179.5° |
| C21 | N20 | C19 | C18 | 0.3° | 0.0° |
| N20 | C21 | N22 | C17 | 0.2° | 0.5° |
| N20 | C21 | N24 | H13 | 0.0° | 179.4° |
| N20 | C21 | N24 | H14 | 120.0° | 0.5° |
| N24 | C21 | N22 | C17 | 179.5° | 180.0° |
| C21 | N24 | H13 | H14 | 120.0° | 179.9° |
| C19 | C18 | C30 | C17 | 178.5° | 180.0° |
| C19 | C18 | C17 | N22 | 0.4° | 0.2° |
| C19 | C18 | C30 | N31 | 19.1° | 148.1° |
| C19 | C18 | C17 | N16 | 179.6° | 180.0° |
| C18 | C19 | N23 | H11 | 179.5° | 0.0° |
| C18 | C19 | N23 | H12 | 60.4° | 180.0° |
| C21 | N22 | C17 | C18 | 0.1° | 0.5° |
| C21 | N22 | C17 | N16 | 179.9° | 179.7° |
| N22 | C21 | N24 | H13 | 179.8° | 0.0° |
| N22 | C21 | N24 | H14 | 59.7° | 180.0° |
| C30 | C18 | C17 | N22 | 179.0° | 179.8° |
| C30 | C18 | C17 | N16 | 1.0° | 0.0° |
| C18 | C17 | N22 | N16 | 180.0° | 179.8° |
| C17 | C18 | C30 | N31 | 159.4° | 31.9° |
| C18 | C17 | N16 | C14 | 178.0° | 180.0° |
| C18 | C17 | N16 | H10 | 56.6° | 0.0° |
| N22 | C17 | N16 | C14 | 2.1° | 0.2° |
| N22 | C17 | N16 | H10 | 123.5° | 179.8° |
| C17 | N16 | C14 | H10 | 121.4° | 180.0° |
| C17 | N16 | C14 | C15 | 148.4° | 85.0° |
| C17 | N16 | C14 | C08 | 88.5° | 155.0° |
| C17 | N16 | C14 | H9 | 29.0° | 35.0° |
| C27 | C28 | C29 | H5 | 180.0° | 180.0° |
| C28 | C27 | C26 | H16 | 180.0° | 180.0° |
| C27 | C28 | C29 | C11 | 0.2° | 0.3° |
| C28 | C27 | C26 | C25 | 0.2° | 0.0° |
| C28 | C27 | C26 | H4 | 179.8° | 179.7° |
| C27 | C28 | C29 | H17 | 179.8° | 180.0° |
| C29 | C28 | C27 | C26 | 0.3° | 0.0° |
| C28 | C29 | C11 | H17 | 180.0° | 179.7° |
| C28 | C29 | C11 | C25 | 0.1° | 0.6° |
| C28 | C29 | C11 | N09 | 179.6° | 180.0° |
| C29 | C28 | C27 | H16 | 179.7° | 180.0° |
| C27 | C26 | C25 | H4 | 180.0° | 179.8° |
| C27 | C26 | C25 | C11 | 0.1° | 0.3° |
| C26 | C27 | C28 | H5 | 179.7° | 180.0° |
| C27 | C26 | C25 | H15 | 179.9° | 179.7° |
| N16 | C14 | C15 | C08 | 122.8° | 120.0° |
| N16 | C14 | C15 | H9 | 119.9° | 120.0° |
| N16 | C14 | C08 | H9 | 118.1° | 120.0° |
| N16 | C14 | C08 | N09 | 157.3° | 75.0° |
| N16 | C14 | C08 | N07 | 24.2° | 105.0° |
| N16 | C14 | C15 | H1 | 180.0° | 174.3° |
| N16 | C14 | C15 | H2 | 60.0° | 65.7° |
| N16 | C14 | C15 | H3 | 60.0° | 54.3° |
| C29 | C11 | C25 | C26 | 0.0° | 0.6° |
| C29 | C11 | C25 | N09 | 179.6° | 179.4° |
| C29 | C11 | N09 | C08 | 81.2° | 86.4° |
| C29 | C11 | N09 | C10 | 97.1° | 93.6° |
| C11 | C29 | C28 | H5 | 179.8° | 179.7° |
| C29 | C11 | C25 | H15 | 180.0° | 179.4° |
| C15 | C14 | C08 | H9 | 117.3° | 120.0° |
| C15 | C14 | C08 | N09 | 78.2° | 165.0° |
| C15 | C14 | C08 | N07 | 100.4° | 15.0° |
| C14 | C15 | H1 | H2 | 120.0° | 120.0° |
| C14 | C15 | H1 | H3 | 120.0° | 120.1° |
| C14 | C15 | H2 | H3 | 120.0° | 120.0° |
| C15 | C14 | N16 | H10 | 27.0° | 95.0° |
| C14 | C08 | N09 | C11 | 2.7° | 0.0° |
| C14 | C08 | N09 | N07 | 178.4° | 180.0° |
| C14 | C08 | N09 | C10 | 179.0° | 180.0° |
| C14 | C08 | N07 | C04 | 178.5° | 179.7° |
| C08 | C14 | C15 | H1 | 57.1° | 54.3° |
| C08 | C14 | C15 | H2 | 177.2° | 174.3° |
| C08 | C14 | C15 | H3 | 62.9° | 65.7° |
| C08 | C14 | N16 | H10 | 150.1° | 25.0° |
| C26 | C25 | C11 | H15 | 180.0° | 180.0° |
| C26 | C25 | C11 | N09 | 179.6° | 180.0° |
| C25 | C26 | C27 | H16 | 179.8° | 180.0° |
| C25 | C11 | N09 | C08 | 98.4° | 94.2° |
| C25 | C11 | N09 | C10 | 83.3° | 85.8° |
| C11 | C25 | C26 | H4 | 179.9° | 180.0° |
| C25 | C11 | C29 | H17 | 179.9° | 179.7° |
| C11 | N09 | C08 | C10 | 178.3° | 180.0° |
| C11 | N09 | C08 | N07 | 178.9° | 180.0° |
| C11 | N09 | C10 | O12 | 0.1° | 0.0° |
| C11 | N09 | C10 | C05 | 179.5° | 179.7° |
| N09 | C11 | C25 | H15 | 0.4° | 0.0° |
| N09 | C11 | C29 | H17 | 0.5° | 0.3° |
| N09 | C08 | N07 | C04 | 0.1° | 0.3° |
| C08 | N09 | C10 | O12 | 178.5° | 180.0° |
| C08 | N09 | C10 | C05 | 1.1° | 0.3° |
| N09 | C08 | C14 | H9 | 39.1° | 45.0° |
| N07 | C08 | N09 | C10 | 0.6° | 0.0° |
| C08 | N07 | C04 | C05 | 0.1° | 0.3° |
| C08 | N07 | C04 | C03 | 179.5° | 179.7° |
| N07 | C08 | C14 | H9 | 142.3° | 135.0° |
| N09 | C10 | O12 | C05 | 179.6° | 179.7° |
| N09 | C10 | C05 | C04 | 1.1° | 0.3° |
| N09 | C10 | C05 | C06 | 179.5° | 179.7° |
| N07 | C04 | C05 | C10 | 0.5° | 0.1° |
| N07 | C04 | C05 | C03 | 179.6° | 180.0° |
| N07 | C04 | C05 | C06 | 179.1° | 180.0° |
| N07 | C04 | C03 | C02 | 178.9° | 180.0° |
| N07 | C04 | C03 | H8 | 1.1° | 0.0° |
| O12 | C10 | C05 | C04 | 178.6° | 180.0° |
| O12 | C10 | C05 | C06 | 0.1° | 0.1° |
| C10 | C05 | C04 | C06 | 178.6° | 179.9° |
| C10 | C05 | C04 | C03 | 179.9° | 180.0° |
| C10 | C05 | C06 | CL1 | 1.3° | 0.0° |
| C10 | C05 | C06 | C01 | 179.0° | 180.0° |
| C05 | C04 | C03 | C02 | 1.5° | 0.0° |
| C04 | C05 | C06 | CL1 | 179.8° | 180.0° |
| C04 | C05 | C06 | C01 | 0.5° | 0.1° |
| C05 | C04 | C03 | H8 | 178.5° | 179.9° |
| C03 | C04 | C05 | C06 | 1.3° | 0.0° |
| C04 | C03 | C02 | H8 | 180.0° | 180.0° |
| C04 | C03 | C02 | C01 | 0.8° | 0.0° |
| C04 | C03 | C02 | H7 | 179.2° | 180.0° |
| C05 | C06 | CL1 | C01 | 179.7° | 180.0° |
| C05 | C06 | C01 | C02 | 0.1° | 0.0° |
| C05 | C06 | C01 | H6 | 179.8° | 180.0° |
| C03 | C02 | C01 | C06 | 0.0° | 0.0° |
| C03 | C02 | C01 | H7 | 180.0° | 180.0° |
| C03 | C02 | C01 | H6 | 180.0° | 180.0° |
| CL1 | C06 | C01 | C02 | 179.6° | 180.0° |
| CL1 | C06 | C01 | H6 | 0.4° | 0.0° |
| C06 | C01 | C02 | H6 | 180.0° | 180.0° |
| C06 | C01 | C02 | H7 | 180.0° | 180.0° |
| C01 | C02 | C03 | H8 | 179.2° | 180.0° |
| H1 | C15 | H2 | H3 | 120.0° | 120.0° |
| H1 | C15 | C14 | H9 | 60.1° | 65.6° |
| H2 | C15 | C14 | H9 | 59.9° | 54.3° |
| H3 | C15 | C14 | H9 | 179.9° | 174.3° |
| H4 | C26 | C25 | H15 | 0.1° | 0.0° |
| H4 | C26 | C27 | H16 | 0.2° | 0.2° |
| H5 | C28 | C27 | H16 | 0.3° | 0.0° |
| H5 | C28 | C29 | H17 | 0.2° | 0.1° |
| H6 | C01 | C02 | H7 | 0.0° | 0.0° |
| H7 | C02 | C03 | H8 | 0.8° | 0.0° |
| H9 | C14 | N16 | H10 | 92.4° | 145.0° |
