JLB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | C24 | doub | 1.34Å | 1.39Å | Aromatic |
| C26 | N25 | sing | 1.37Å | 1.34Å | Aromatic |
| C24 | C22 | sing | 1.46Å | 1.37Å | Aromatic |
| O08 | C06 | doub | 1.21Å | 1.25Å | |
| O07 | C06 | sing | 1.34Å | 1.22Å | |
| N25 | C21 | sing | 1.38Å | 1.34Å | Aromatic |
| C06 | C04 | sing | 1.51Å | 1.52Å | |
| C22 | C21 | doub | 1.41Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.40Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.53Å | 1.51Å | |
| C23 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C04 | O03 | sing | 1.43Å | 1.41Å | |
| O03 | C02 | sing | 1.35Å | 1.31Å | |
| C20 | C19 | doub | 1.36Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C10 | sing | 1.48Å | 1.46Å | |
| C02 | N01 | doub | 1.32Å | 1.34Å | Aromatic |
| C02 | C09 | sing | 1.41Å | 1.37Å | Aromatic |
| N01 | C17 | sing | 1.32Å | 1.32Å | Aromatic |
| C10 | C09 | sing | 1.46Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.33Å | 1.36Å | Aromatic |
| C09 | C15 | doub | 1.40Å | 1.37Å | Aromatic |
| C17 | N16 | doub | 1.31Å | 1.32Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C11 | S14 | sing | 1.75Å | 1.59Å | Aromatic |
| C15 | N16 | sing | 1.34Å | 1.33Å | Aromatic |
| C15 | S14 | sing | 1.76Å | 1.52Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C26 | H7 | sing | 1.08Å | 1.08Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| O07 | H12 | sing | 0.97Å | 0.95Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| N25 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C26 | N25 | 108.3° | 109.9° |
| C26 | C24 | C22 | 106.7° | 107.0° |
| C26 | C24 | H6 | 126.7° | 126.5° |
| C24 | C26 | H7 | 125.8° | 125.1° |
| C26 | N25 | C21 | 109.7° | 109.9° |
| N25 | C26 | H7 | 125.9° | 125.0° |
| C26 | N25 | H17 | 125.2° | 125.0° |
| C24 | C22 | C21 | 107.5° | 106.1° |
| C24 | C22 | C23 | 131.7° | 134.0° |
| C22 | C24 | H6 | 126.6° | 126.5° |
| O08 | C06 | O07 | 123.8° | 120.0° |
| O08 | C06 | C04 | 120.3° | 120.0° |
| O07 | C06 | C04 | 115.9° | 120.0° |
| C06 | O07 | H12 | 109.5° | 117.0° |
| N25 | C21 | C22 | 107.8° | 107.1° |
| N25 | C21 | C20 | 132.1° | 133.3° |
| C21 | N25 | H17 | 125.1° | 125.1° |
| C06 | C04 | C05 | 107.5° | 109.5° |
| C06 | C04 | O03 | 109.0° | 109.5° |
| C06 | C04 | H8 | 111.0° | 109.5° |
| C21 | C22 | C23 | 120.8° | 119.9° |
| C22 | C21 | C20 | 120.0° | 119.6° |
| C22 | C23 | C18 | 119.7° | 119.5° |
| C22 | C23 | H16 | 120.1° | 120.3° |
| C21 | C20 | C19 | 119.4° | 120.2° |
| C21 | C20 | H5 | 120.3° | 119.8° |
| C05 | C04 | O03 | 105.2° | 109.4° |
| C05 | C04 | H8 | 111.2° | 109.5° |
| C04 | C05 | H9 | 109.5° | 109.5° |
| C04 | C05 | H10 | 109.5° | 109.4° |
| C04 | C05 | H11 | 109.5° | 109.5° |
| C23 | C18 | C19 | 119.3° | 120.0° |
| C23 | C18 | C10 | 120.2° | 120.0° |
| C18 | C23 | H16 | 120.1° | 120.2° |
| C04 | O03 | C02 | 118.2° | 117.0° |
| O03 | C04 | H8 | 112.8° | 109.5° |
| O03 | C02 | N01 | 120.5° | 120.5° |
| O03 | C02 | C09 | 118.6° | 120.4° |
| C20 | C19 | C18 | 120.6° | 120.8° |
| C19 | C20 | H5 | 120.3° | 120.0° |
| C20 | C19 | H15 | 119.7° | 119.6° |
| C19 | C18 | C10 | 120.5° | 120.0° |
| C18 | C19 | H15 | 119.7° | 119.6° |
| C18 | C10 | C09 | 129.5° | 122.8° |
| C18 | C10 | C11 | 121.2° | 122.8° |
| N01 | C02 | C09 | 120.9° | 119.0° |
| C02 | N01 | C17 | 120.7° | 121.1° |
| C02 | C09 | C10 | 133.6° | 130.4° |
| C02 | C09 | C15 | 116.5° | 117.6° |
| N01 | C17 | N16 | 119.8° | 122.2° |
| N01 | C17 | H4 | 120.1° | 118.9° |
| C09 | C10 | C11 | 109.2° | 114.5° |
| C10 | C09 | C15 | 109.9° | 112.0° |
| C10 | C11 | C12 | 124.1° | 124.4° |
| C10 | C11 | S14 | 112.3° | 111.3° |
| C09 | C15 | N16 | 120.8° | 119.0° |
| C09 | C15 | S14 | 114.0° | 109.9° |
| C17 | N16 | C15 | 121.3° | 121.0° |
| N16 | C17 | H4 | 120.1° | 118.9° |
| C12 | C11 | S14 | 123.6° | 124.3° |
| C11 | C12 | C13 | 106.5° | 109.5° |
| C11 | C12 | H13 | 110.2° | 109.5° |
| C11 | C12 | H14 | 110.2° | 109.5° |
| C11 | S14 | C15 | 94.6° | 92.3° |
| N16 | C15 | S14 | 125.3° | 131.1° |
| C12 | C13 | H1 | 109.5° | 109.5° |
| C12 | C13 | H2 | 109.5° | 109.5° |
| C12 | C13 | H3 | 109.5° | 109.5° |
| C13 | C12 | H13 | 110.2° | 109.5° |
| C13 | C12 | H14 | 110.2° | 109.5° |
| H1 | C13 | H2 | 109.4° | 109.5° |
| H1 | C13 | H3 | 109.5° | 109.5° |
| H2 | C13 | H3 | 109.4° | 109.4° |
| H9 | C05 | H10 | 109.5° | 109.5° |
| H9 | C05 | H11 | 109.5° | 109.4° |
| H10 | C05 | H11 | 109.4° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C26 | N25 | H7 | 180.0° | 180.0° |
| C26 | C24 | C22 | H6 | 180.0° | 179.9° |
| C24 | C26 | N25 | C21 | 0.4° | 0.0° |
| C26 | C24 | C22 | C21 | 0.3° | 0.1° |
| C26 | C24 | C22 | C23 | 179.9° | 179.9° |
| C24 | C26 | N25 | H17 | 179.6° | 180.0° |
| N25 | C26 | C24 | C22 | 0.4° | 0.0° |
| C26 | N25 | C21 | H17 | 180.0° | 180.0° |
| C26 | N25 | C21 | C22 | 0.2° | 0.1° |
| C26 | N25 | C21 | C20 | 179.3° | 179.9° |
| N25 | C26 | C24 | H6 | 179.6° | 180.0° |
| C24 | C22 | C21 | N25 | 0.0° | 0.1° |
| C24 | C22 | C21 | C23 | 179.7° | 179.9° |
| C24 | C22 | C21 | C20 | 179.1° | 180.0° |
| C24 | C22 | C23 | C18 | 179.6° | 179.8° |
| C22 | C24 | C26 | H7 | 179.6° | 180.0° |
| C24 | C22 | C23 | H16 | 0.4° | 0.2° |
| O08 | C06 | O07 | C04 | 179.9° | 180.0° |
| O08 | C06 | C04 | C05 | 74.6° | 115.0° |
| O08 | C06 | C04 | O03 | 38.9° | 5.0° |
| O08 | C06 | C04 | H8 | 163.7° | 125.0° |
| O08 | C06 | O07 | H12 | 0.0° | 0.0° |
| O07 | C06 | C04 | C05 | 105.5° | 65.0° |
| O07 | C06 | C04 | O03 | 141.1° | 175.0° |
| O07 | C06 | C04 | H8 | 16.3° | 55.0° |
| N25 | C21 | C22 | C20 | 179.2° | 179.9° |
| N25 | C21 | C22 | C23 | 179.7° | 180.0° |
| N25 | C21 | C20 | C19 | 178.9° | 180.0° |
| N25 | C21 | C20 | H5 | 1.1° | 0.4° |
| C21 | N25 | C26 | H7 | 179.6° | 180.0° |
| C06 | C04 | C05 | O03 | 116.0° | 120.0° |
| C06 | C04 | C05 | H8 | 121.6° | 120.0° |
| C06 | C04 | O03 | H8 | 123.8° | 120.0° |
| C06 | C04 | O03 | C02 | 101.3° | 150.0° |
| C06 | C04 | C05 | H9 | 180.0° | 60.0° |
| C06 | C04 | C05 | H10 | 60.0° | 180.0° |
| C06 | C04 | C05 | H11 | 60.0° | 60.0° |
| C04 | C06 | O07 | H12 | 180.0° | 180.0° |
| C21 | C22 | C23 | C18 | 0.9° | 0.4° |
| C22 | C21 | C20 | C19 | 2.2° | 0.1° |
| C22 | C21 | C20 | H5 | 177.8° | 179.7° |
| C21 | C22 | C24 | H6 | 179.7° | 180.0° |
| C21 | C22 | C23 | H16 | 179.1° | 180.0° |
| C22 | C21 | N25 | H17 | 179.8° | 179.9° |
| C23 | C22 | C21 | C20 | 0.5° | 0.1° |
| C22 | C23 | C18 | H16 | 180.0° | 179.6° |
| C22 | C23 | C18 | C19 | 0.6° | 0.6° |
| C22 | C23 | C18 | C10 | 179.6° | 180.0° |
| C23 | C22 | C24 | H6 | 0.1° | 0.1° |
| C21 | C20 | C19 | H5 | 180.0° | 179.6° |
| C21 | C20 | C19 | C18 | 2.4° | 0.3° |
| C21 | C20 | C19 | H15 | 177.6° | 179.7° |
| C20 | C21 | N25 | H17 | 0.7° | 0.1° |
| C05 | C04 | O03 | H8 | 121.3° | 120.0° |
| C05 | C04 | O03 | C02 | 143.8° | 90.1° |
| C04 | C05 | H9 | H10 | 120.0° | 120.0° |
| C04 | C05 | H9 | H11 | 120.0° | 120.0° |
| C04 | C05 | H10 | H11 | 120.0° | 120.0° |
| C23 | C18 | C19 | C20 | 1.0° | 0.6° |
| C23 | C18 | C19 | C10 | 179.0° | 179.4° |
| C23 | C18 | C10 | C09 | 57.4° | 115.5° |
| C23 | C18 | C10 | C11 | 123.3° | 64.1° |
| C23 | C18 | C19 | H15 | 179.0° | 179.4° |
| C04 | O03 | C02 | N01 | 12.7° | 0.1° |
| C04 | O03 | C02 | C09 | 166.9° | 180.0° |
| O03 | C04 | C05 | H9 | 64.0° | 60.0° |
| O03 | C04 | C05 | H10 | 176.0° | 60.0° |
| O03 | C04 | C05 | H11 | 56.1° | 180.0° |
| O03 | C02 | N01 | C09 | 179.6° | 179.9° |
| O03 | C02 | N01 | C17 | 179.7° | 180.0° |
| O03 | C02 | C09 | C10 | 1.5° | 0.1° |
| O03 | C02 | C09 | C15 | 179.5° | 180.0° |
| C02 | O03 | C04 | H8 | 22.5° | 29.9° |
| C20 | C19 | C18 | H15 | 180.0° | 180.0° |
| C20 | C19 | C18 | C10 | 178.0° | 180.0° |
| C19 | C18 | C10 | C09 | 123.6° | 65.0° |
| C19 | C18 | C10 | C11 | 55.7° | 115.3° |
| C18 | C19 | C20 | H5 | 177.6° | 180.0° |
| C19 | C18 | C23 | H16 | 179.4° | 179.8° |
| C18 | C10 | C09 | C02 | 1.1° | 0.4° |
| C18 | C10 | C09 | C11 | 179.4° | 179.6° |
| C18 | C10 | C09 | C15 | 179.2° | 179.7° |
| C18 | C10 | C11 | C12 | 2.5° | 0.4° |
| C18 | C10 | C11 | S14 | 179.8° | 179.7° |
| C10 | C18 | C19 | H15 | 2.0° | 0.0° |
| C10 | C18 | C23 | H16 | 0.4° | 0.4° |
| N01 | C02 | C09 | C10 | 178.1° | 179.9° |
| N01 | C02 | C09 | C15 | 0.1° | 0.1° |
| C02 | N01 | C17 | N16 | 0.5° | 0.0° |
| C02 | N01 | C17 | H4 | 179.5° | 180.0° |
| C09 | C02 | N01 | C17 | 0.7° | 0.0° |
| C02 | C09 | C10 | C15 | 178.1° | 179.9° |
| C02 | C09 | C10 | C11 | 178.3° | 180.0° |
| C02 | C09 | C15 | N16 | 1.2° | 0.1° |
| C02 | C09 | C15 | S14 | 179.5° | 179.9° |
| N01 | C17 | N16 | H4 | 180.0° | 180.0° |
| N01 | C17 | N16 | C15 | 0.6° | 0.0° |
| C09 | C10 | C11 | C12 | 178.0° | 180.0° |
| C09 | C10 | C11 | S14 | 0.8° | 0.1° |
| C10 | C09 | C15 | N16 | 179.6° | 180.0° |
| C10 | C09 | C15 | S14 | 1.1° | 0.0° |
| C11 | C10 | C09 | C15 | 0.2° | 0.1° |
| C10 | C11 | C12 | S14 | 177.0° | 179.9° |
| C10 | C11 | S14 | C15 | 1.2° | 0.1° |
| C10 | C11 | C12 | C13 | 126.5° | 90.0° |
| C10 | C11 | C12 | H13 | 113.9° | 30.0° |
| C10 | C11 | C12 | H14 | 7.0° | 150.1° |
| C09 | C15 | N16 | C17 | 1.5° | 0.1° |
| C09 | C15 | S14 | C11 | 1.3° | 0.0° |
| C09 | C15 | N16 | S14 | 179.2° | 180.0° |
| C17 | N16 | C15 | S14 | 179.3° | 179.9° |
| C12 | C11 | S14 | C15 | 178.5° | 180.0° |
| C11 | C12 | C13 | H13 | 119.5° | 120.0° |
| C11 | C12 | C13 | H14 | 119.5° | 120.0° |
| C11 | C12 | C13 | H1 | 180.0° | 180.0° |
| C11 | C12 | C13 | H2 | 60.0° | 60.0° |
| C11 | C12 | C13 | H3 | 60.0° | 60.0° |
| C11 | C12 | H13 | H14 | 121.4° | 120.0° |
| C11 | S14 | C15 | N16 | 179.4° | 180.0° |
| S14 | C11 | C12 | C13 | 50.5° | 89.9° |
| S14 | C11 | C12 | H13 | 69.1° | 150.1° |
| S14 | C11 | C12 | H14 | 170.0° | 30.0° |
| C15 | N16 | C17 | H4 | 179.4° | 180.0° |
| C12 | C13 | H1 | H2 | 120.0° | 120.0° |
| C12 | C13 | H1 | H3 | 120.0° | 120.0° |
| C12 | C13 | H2 | H3 | 120.0° | 120.0° |
| C13 | C12 | H13 | H14 | 121.4° | 120.0° |
| H1 | C13 | H2 | H3 | 120.0° | 120.0° |
| H1 | C13 | C12 | H13 | 60.5° | 60.0° |
| H1 | C13 | C12 | H14 | 60.4° | 60.0° |
| H2 | C13 | C12 | H13 | 179.5° | 60.0° |
| H2 | C13 | C12 | H14 | 59.5° | 180.0° |
| H3 | C13 | C12 | H13 | 59.6° | 180.0° |
| H3 | C13 | C12 | H14 | 179.5° | 60.0° |
| H5 | C20 | C19 | H15 | 2.4° | 0.1° |
| H6 | C24 | C26 | H7 | 0.4° | 0.0° |
| H7 | C26 | N25 | H17 | 0.4° | 0.0° |
| H8 | C04 | C05 | H9 | 58.4° | 180.0° |
| H8 | C04 | C05 | H10 | 61.6° | 60.0° |
| H8 | C04 | C05 | H11 | 178.4° | 60.0° |
| H9 | C05 | H10 | H11 | 120.0° | 120.0° |
