X6K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.32Å | 1.35Å | Aromatic |
| N01 | C06 | doub | 1.33Å | 1.45Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.41Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.41Å | 1.36Å | Aromatic |
| C05 | C09 | sing | 1.47Å | 1.51Å | Aromatic |
| C06 | O07 | sing | 1.35Å | 1.45Å | Aromatic |
| O07 | C08 | sing | 1.35Å | 1.45Å | Aromatic |
| C08 | C09 | sing | 1.40Å | 1.36Å | Aromatic |
| C08 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C09 | N10 | doub | 1.33Å | 1.31Å | Aromatic |
| N10 | C19 | sing | 1.32Å | 1.44Å | Aromatic |
| C11 | N12 | sing | 1.39Å | 1.45Å | |
| C11 | N18 | sing | 1.33Å | 1.35Å | Aromatic |
| N12 | C13 | sing | 1.47Å | 1.47Å | |
| N12 | C17 | sing | 1.47Å | 1.46Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | O15 | sing | 1.43Å | 1.43Å | |
| O15 | C16 | sing | 1.43Å | 1.44Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| N18 | C19 | doub | 1.33Å | 1.32Å | Aromatic |
| C19 | C20 | sing | 1.48Å | 1.52Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.37Å | Aromatic |
| C20 | C26 | doub | 1.39Å | 1.49Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.45Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.42Å | Aromatic |
| C24 | O25 | sing | 1.36Å | 1.40Å | |
| C24 | C26 | sing | 1.39Å | 1.36Å | Aromatic |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| O25 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | N01 | C06 | 119.7° | 121.9° |
| N01 | C02 | C03 | 120.0° | 121.5° |
| N01 | C02 | H02 | 120.0° | 119.2° |
| N01 | C06 | C05 | 119.8° | 119.6° |
| N01 | C06 | O07 | 132.3° | 132.2° |
| C02 | C03 | C04 | 120.7° | 119.2° |
| C03 | C02 | H02 | 120.0° | 119.3° |
| C02 | C03 | H03 | 119.7° | 120.4° |
| C03 | C04 | C05 | 119.2° | 118.1° |
| C04 | C03 | H03 | 119.6° | 120.4° |
| C03 | C04 | H04 | 120.4° | 121.0° |
| C04 | C05 | C06 | 120.7° | 119.7° |
| C04 | C05 | C09 | 131.5° | 134.4° |
| C05 | C04 | H04 | 120.4° | 120.9° |
| C06 | C05 | C09 | 107.8° | 105.9° |
| C05 | C06 | O07 | 107.8° | 108.3° |
| C05 | C09 | C08 | 108.5° | 105.6° |
| C05 | C09 | N10 | 131.0° | 134.9° |
| C06 | O07 | C08 | 108.6° | 111.6° |
| O07 | C08 | C09 | 107.2° | 108.7° |
| O07 | C08 | C11 | 133.4° | 133.3° |
| C09 | C08 | C11 | 119.4° | 118.0° |
| C08 | C09 | N10 | 120.5° | 119.5° |
| C08 | C11 | N12 | 123.3° | 120.5° |
| C08 | C11 | N18 | 119.7° | 118.8° |
| C09 | N10 | C19 | 119.9° | 120.5° |
| N10 | C19 | N18 | 120.0° | 121.9° |
| N10 | C19 | C20 | 118.2° | 119.0° |
| N12 | C11 | N18 | 117.0° | 120.6° |
| C11 | N12 | C13 | 109.3° | 111.0° |
| C11 | N12 | C17 | 128.6° | 111.1° |
| C11 | N18 | C19 | 120.5° | 121.2° |
| C13 | N12 | C17 | 122.1° | 110.7° |
| N12 | C13 | C14 | 113.0° | 109.3° |
| N12 | C13 | H131 | 108.3° | 109.5° |
| N12 | C13 | H132 | 107.6° | 109.5° |
| N12 | C17 | C16 | 113.3° | 109.3° |
| N12 | C17 | H171 | 108.2° | 109.5° |
| N12 | C17 | H172 | 107.4° | 109.5° |
| C13 | C14 | O15 | 110.4° | 109.3° |
| C14 | C13 | H131 | 108.3° | 109.5° |
| C14 | C13 | H132 | 107.5° | 109.5° |
| C13 | C14 | H141 | 109.2° | 109.5° |
| C13 | C14 | H142 | 109.0° | 109.5° |
| C14 | O15 | C16 | 113.4° | 113.8° |
| O15 | C14 | H141 | 109.2° | 109.5° |
| O15 | C14 | H142 | 108.9° | 109.5° |
| O15 | C16 | C17 | 112.2° | 109.2° |
| O15 | C16 | H161 | 108.6° | 109.5° |
| O15 | C16 | H162 | 108.0° | 109.5° |
| C16 | C17 | H171 | 108.2° | 109.5° |
| C16 | C17 | H172 | 107.4° | 109.5° |
| C17 | C16 | H161 | 108.6° | 109.5° |
| C17 | C16 | H162 | 108.0° | 109.5° |
| N18 | C19 | C20 | 121.5° | 119.1° |
| C19 | C20 | C21 | 119.3° | 120.1° |
| C19 | C20 | C26 | 119.7° | 120.1° |
| C21 | C20 | C26 | 120.3° | 119.8° |
| C20 | C21 | C22 | 120.2° | 120.0° |
| C20 | C21 | H21 | 119.9° | 120.0° |
| C20 | C26 | C24 | 119.4° | 119.8° |
| C20 | C26 | H26 | 120.3° | 120.1° |
| C21 | C22 | C23 | 119.5° | 120.2° |
| C22 | C21 | H21 | 119.9° | 120.0° |
| C21 | C22 | H22 | 120.3° | 119.9° |
| C22 | C23 | C24 | 120.0° | 120.2° |
| C23 | C22 | H22 | 120.3° | 119.9° |
| C22 | C23 | H23 | 120.0° | 119.9° |
| C23 | C24 | O25 | 121.2° | 120.0° |
| C23 | C24 | C26 | 120.4° | 120.1° |
| C24 | C23 | H23 | 120.0° | 120.0° |
| O25 | C24 | C26 | 118.4° | 120.0° |
| C24 | O25 | H25 | 109.5° | 114.1° |
| C24 | C26 | H26 | 120.3° | 120.1° |
| H131 | C13 | H132 | 112.3° | 109.5° |
| H171 | C17 | H172 | 112.5° | 109.5° |
| H141 | C14 | H142 | 110.2° | 109.5° |
| H161 | C16 | H162 | 111.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | H02 | 180.0° | 179.9° |
| N01 | C02 | C03 | C04 | 0.1° | 0.1° |
| C02 | N01 | C06 | C05 | 0.0° | 0.0° |
| C02 | N01 | C06 | O07 | 179.7° | 179.9° |
| N01 | C02 | C03 | H03 | 179.9° | 180.0° |
| C06 | N01 | C02 | C03 | 0.1° | 0.0° |
| N01 | C06 | C05 | C04 | 0.1° | 0.0° |
| N01 | C06 | C05 | O07 | 179.8° | 179.9° |
| N01 | C06 | C05 | C09 | 179.6° | 179.9° |
| N01 | C06 | O07 | C08 | 179.7° | 179.9° |
| C06 | N01 | C02 | H02 | 179.9° | 179.9° |
| C02 | C03 | C04 | H03 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.1° | 0.1° |
| C02 | C03 | C04 | H04 | 179.9° | 180.0° |
| C03 | C04 | C05 | H04 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.0° | 0.0° |
| C03 | C04 | C05 | C09 | 179.5° | 180.0° |
| C04 | C03 | C02 | H02 | 179.9° | 180.0° |
| C04 | C05 | C06 | C09 | 179.6° | 179.9° |
| C04 | C05 | C06 | O07 | 179.8° | 179.9° |
| C04 | C05 | C09 | C08 | 179.9° | 180.0° |
| C04 | C05 | C09 | N10 | 0.6° | 0.1° |
| C05 | C04 | C03 | H03 | 179.9° | 180.0° |
| C05 | C06 | O07 | C08 | 0.1° | 0.0° |
| C06 | C05 | C09 | C08 | 0.3° | 0.0° |
| C06 | C05 | C09 | N10 | 179.8° | 180.0° |
| C06 | C05 | C04 | H04 | 180.0° | 179.9° |
| C09 | C05 | C06 | O07 | 0.2° | 0.0° |
| C05 | C09 | C08 | O07 | 0.3° | 0.1° |
| C05 | C09 | C08 | N10 | 179.6° | 180.0° |
| C05 | C09 | C08 | C11 | 179.6° | 180.0° |
| C05 | C09 | N10 | C19 | 179.4° | 180.0° |
| C09 | C05 | C04 | H04 | 0.5° | 0.2° |
| C06 | O07 | C08 | C09 | 0.1° | 0.1° |
| C06 | O07 | C08 | C11 | 179.7° | 180.0° |
| O07 | C08 | C09 | C11 | 179.9° | 179.9° |
| O07 | C08 | C09 | N10 | 179.8° | 180.0° |
| O07 | C08 | C11 | N12 | 0.5° | 0.1° |
| O07 | C08 | C11 | N18 | 179.9° | 180.0° |
| C08 | C09 | N10 | C19 | 1.2° | 0.0° |
| C09 | C08 | C11 | N12 | 179.4° | 180.0° |
| C09 | C08 | C11 | N18 | 0.0° | 0.1° |
| C11 | C08 | C09 | N10 | 0.1° | 0.1° |
| C08 | C11 | N12 | N18 | 179.4° | 179.9° |
| C08 | C11 | N12 | C13 | 9.1° | 180.0° |
| C08 | C11 | N12 | C17 | 170.9° | 56.4° |
| C08 | C11 | N18 | C19 | 1.1° | 0.0° |
| C09 | N10 | C19 | N18 | 2.3° | 0.0° |
| C09 | N10 | C19 | C20 | 177.0° | 180.0° |
| N10 | C19 | N18 | C11 | 2.2° | 0.0° |
| N10 | C19 | N18 | C20 | 174.5° | 180.0° |
| N10 | C19 | C20 | C21 | 147.7° | 180.0° |
| N10 | C19 | C20 | C26 | 22.4° | 0.3° |
| C11 | N12 | C13 | C17 | 180.0° | 123.8° |
| C11 | N12 | C13 | C14 | 152.3° | 177.6° |
| C11 | N12 | C17 | C16 | 156.5° | 177.6° |
| N12 | C11 | N18 | C19 | 179.5° | 180.0° |
| C11 | N12 | C13 | H131 | 32.4° | 62.5° |
| C11 | N12 | C13 | H132 | 89.2° | 57.6° |
| C11 | N12 | C17 | H171 | 83.5° | 57.7° |
| C11 | N12 | C17 | H172 | 38.1° | 62.4° |
| N18 | C11 | N12 | C13 | 171.5° | 0.1° |
| N18 | C11 | N12 | C17 | 8.5° | 123.6° |
| C11 | N18 | C19 | C20 | 176.7° | 180.0° |
| N12 | C13 | C14 | H131 | 120.0° | 119.9° |
| N12 | C13 | C14 | H132 | 118.5° | 120.0° |
| N12 | C13 | C14 | O15 | 44.9° | 56.8° |
| C13 | N12 | C17 | C16 | 23.5° | 58.6° |
| N12 | C13 | H131 | H132 | 118.6° | 120.1° |
| C13 | N12 | C17 | H171 | 96.5° | 178.6° |
| C13 | N12 | C17 | H172 | 141.8° | 61.4° |
| N12 | C13 | C14 | H141 | 75.1° | 176.8° |
| N12 | C13 | C14 | H142 | 164.5° | 63.1° |
| C17 | N12 | C13 | C14 | 27.6° | 58.6° |
| N12 | C17 | C16 | O15 | 36.9° | 56.9° |
| N12 | C17 | C16 | H171 | 120.0° | 119.9° |
| N12 | C17 | C16 | H172 | 118.3° | 120.0° |
| C17 | N12 | C13 | H131 | 147.6° | 61.3° |
| C17 | N12 | C13 | H132 | 90.8° | 178.5° |
| N12 | C17 | H171 | H172 | 118.4° | 120.1° |
| N12 | C17 | C16 | H161 | 83.2° | 176.8° |
| N12 | C17 | C16 | H162 | 155.7° | 63.0° |
| C13 | C14 | O15 | H141 | 120.0° | 120.0° |
| C13 | C14 | O15 | H142 | 119.6° | 119.9° |
| C13 | C14 | O15 | C16 | 63.1° | 58.6° |
| C14 | C13 | H131 | H132 | 118.5° | 120.1° |
| C13 | C14 | H141 | H142 | 119.6° | 120.1° |
| C14 | O15 | C16 | C17 | 59.2° | 58.7° |
| O15 | C14 | C13 | H131 | 164.9° | 63.1° |
| O15 | C14 | C13 | H132 | 73.6° | 176.8° |
| O15 | C14 | H141 | H142 | 119.6° | 120.1° |
| C14 | O15 | C16 | H161 | 60.9° | 178.6° |
| C14 | O15 | C16 | H162 | 178.0° | 61.2° |
| O15 | C16 | C17 | H161 | 120.0° | 119.9° |
| O15 | C16 | C17 | H162 | 118.9° | 119.9° |
| O15 | C16 | C17 | H171 | 83.1° | 176.8° |
| O15 | C16 | C17 | H172 | 155.2° | 63.1° |
| C16 | O15 | C14 | H141 | 56.9° | 178.6° |
| C16 | O15 | C14 | H142 | 177.2° | 61.3° |
| O15 | C16 | H161 | H162 | 118.9° | 120.1° |
| C16 | C17 | H171 | H172 | 118.5° | 120.1° |
| C17 | C16 | H161 | H162 | 118.9° | 120.2° |
| N18 | C19 | C20 | C21 | 26.9° | 0.0° |
| N18 | C19 | C20 | C26 | 163.0° | 179.7° |
| C19 | C20 | C21 | C26 | 170.0° | 179.8° |
| C19 | C20 | C21 | C22 | 175.7° | 180.0° |
| C19 | C20 | C26 | C24 | 175.6° | 179.7° |
| C19 | C20 | C21 | H21 | 4.3° | 0.0° |
| C19 | C20 | C26 | H26 | 4.4° | 0.1° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 2.8° | 0.0° |
| C21 | C20 | C26 | C24 | 5.6° | 0.5° |
| C21 | C20 | C26 | H26 | 174.4° | 179.7° |
| C20 | C21 | C22 | H22 | 177.3° | 180.0° |
| C26 | C20 | C21 | C22 | 5.7° | 0.2° |
| C20 | C26 | C24 | C23 | 2.4° | 0.6° |
| C20 | C26 | C24 | O25 | 177.6° | 179.8° |
| C20 | C26 | C24 | H26 | 180.0° | 179.8° |
| C26 | C20 | C21 | H21 | 174.3° | 179.8° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.4° | 0.0° |
| C21 | C22 | C23 | H23 | 179.6° | 180.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | O25 | 179.5° | 180.0° |
| C22 | C23 | C24 | C26 | 0.4° | 0.3° |
| C23 | C22 | C21 | H21 | 177.2° | 179.9° |
| C23 | C24 | O25 | C26 | 179.9° | 179.6° |
| C23 | C24 | C26 | H26 | 177.6° | 179.6° |
| C24 | C23 | C22 | H22 | 179.6° | 179.9° |
| C23 | C24 | O25 | H25 | 68.8° | 89.9° |
| O25 | C24 | C26 | H26 | 2.4° | 0.0° |
| O25 | C24 | C23 | H23 | 0.5° | 0.1° |
| C26 | C24 | C23 | H23 | 179.5° | 179.7° |
| C26 | C24 | O25 | H25 | 111.2° | 89.7° |
| H02 | C02 | C03 | H03 | 0.1° | 0.1° |
| H03 | C03 | C04 | H04 | 0.1° | 0.1° |
| H131 | C13 | C14 | H141 | 44.9° | 56.9° |
| H131 | C13 | C14 | H142 | 75.6° | 177.0° |
| H132 | C13 | C14 | H141 | 166.4° | 63.3° |
| H132 | C13 | C14 | H142 | 46.0° | 56.9° |
| H171 | C17 | C16 | H161 | 156.9° | 63.3° |
| H171 | C17 | C16 | H162 | 35.8° | 56.9° |
| H172 | C17 | C16 | H161 | 35.2° | 56.8° |
| H172 | C17 | C16 | H162 | 85.9° | 177.0° |
| H21 | C21 | C22 | H22 | 2.7° | 0.0° |
| H22 | C22 | C23 | H23 | 0.4° | 0.0° |
