JCE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N03 | N04 | sing | 1.40Å | 1.36Å | Aromatic |
| N03 | C02 | doub | 1.31Å | 1.35Å | Aromatic |
| N04 | C05 | sing | 1.36Å | 1.32Å | Aromatic |
| C02 | N01 | sing | 1.40Å | 1.42Å | |
| C02 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | C22 | doub | 1.37Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.48Å | 1.52Å | |
| C06 | C07 | doub | 1.40Å | 1.42Å | Aromatic |
| C06 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| C07 | C08 | sing | 1.36Å | 1.40Å | Aromatic |
| C21 | C10 | doub | 1.39Å | 1.44Å | Aromatic |
| C08 | C09 | doub | 1.40Å | 1.43Å | Aromatic |
| C10 | C09 | sing | 1.41Å | 1.39Å | Aromatic |
| C10 | N11 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C20 | sing | 1.46Å | 1.43Å | Aromatic |
| N11 | C12 | sing | 1.46Å | 1.45Å | |
| N11 | C19 | sing | 1.37Å | 1.33Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.55Å | |
| C20 | C19 | doub | 1.34Å | 1.40Å | Aromatic |
| C13 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | N14 | sing | 1.32Å | 1.34Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.43Å | Aromatic |
| N14 | C15 | doub | 1.32Å | 1.35Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.43Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| N01 | H6 | sing | 0.97Å | 1.00Å | |
| N01 | H7 | sing | 0.97Å | 1.00Å | |
| C07 | H9 | sing | 1.08Å | 1.08Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| N04 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N04 | N03 | C02 | 107.3° | 108.5° |
| N03 | N04 | C05 | 111.0° | 107.9° |
| N03 | N04 | H8 | 124.5° | 126.1° |
| N03 | C02 | N01 | 126.1° | 125.8° |
| N03 | C02 | C22 | 107.3° | 108.4° |
| N04 | C05 | C22 | 107.1° | 107.4° |
| N04 | C05 | C06 | 126.2° | 126.3° |
| C05 | N04 | H8 | 124.5° | 126.0° |
| N01 | C02 | C22 | 126.6° | 125.8° |
| C02 | N01 | H6 | 109.5° | 120.0° |
| C02 | N01 | H7 | 109.4° | 120.0° |
| C02 | C22 | C05 | 107.4° | 107.8° |
| C02 | C22 | H5 | 126.3° | 126.1° |
| C22 | C05 | C06 | 126.7° | 126.3° |
| C05 | C22 | H5 | 126.3° | 126.1° |
| C05 | C06 | C07 | 120.2° | 119.8° |
| C05 | C06 | C21 | 119.7° | 119.8° |
| C07 | C06 | C21 | 120.1° | 120.4° |
| C06 | C07 | C08 | 119.8° | 120.4° |
| C06 | C07 | H9 | 120.1° | 119.8° |
| C06 | C21 | C10 | 119.9° | 119.7° |
| C06 | C21 | H4 | 120.0° | 120.2° |
| C07 | C08 | C09 | 120.0° | 119.9° |
| C08 | C07 | H9 | 120.1° | 119.8° |
| C07 | C08 | H10 | 120.0° | 120.1° |
| C21 | C10 | C09 | 119.6° | 119.5° |
| C21 | C10 | N11 | 132.2° | 133.3° |
| C10 | C21 | H4 | 120.0° | 120.1° |
| C08 | C09 | C10 | 120.5° | 120.1° |
| C08 | C09 | C20 | 133.7° | 133.8° |
| C09 | C08 | H10 | 119.9° | 120.0° |
| C09 | C10 | N11 | 108.2° | 107.2° |
| C10 | C09 | C20 | 105.8° | 106.0° |
| C10 | N11 | C12 | 125.9° | 125.1° |
| C10 | N11 | C19 | 110.1° | 109.8° |
| C09 | C20 | C19 | 107.8° | 107.0° |
| C09 | C20 | H3 | 126.1° | 126.5° |
| C12 | N11 | C19 | 124.0° | 125.1° |
| N11 | C12 | C13 | 111.2° | 109.5° |
| N11 | C12 | H11 | 109.1° | 109.5° |
| N11 | C12 | H12 | 109.0° | 109.5° |
| N11 | C19 | C20 | 108.0° | 110.0° |
| N11 | C19 | H15 | 126.0° | 125.0° |
| C12 | C13 | C18 | 118.3° | 119.6° |
| C12 | C13 | N14 | 120.2° | 119.6° |
| C13 | C12 | H11 | 109.0° | 109.5° |
| C13 | C12 | H12 | 109.0° | 109.5° |
| C19 | C20 | H3 | 126.1° | 126.5° |
| C20 | C19 | H15 | 126.0° | 125.0° |
| C18 | C13 | N14 | 121.5° | 120.7° |
| C13 | C18 | C17 | 118.6° | 119.2° |
| C13 | C18 | H14 | 120.7° | 120.4° |
| C13 | N14 | C15 | 121.8° | 121.7° |
| C18 | C17 | C16 | 117.7° | 118.4° |
| C18 | C17 | H2 | 121.1° | 120.8° |
| C17 | C18 | H14 | 120.7° | 120.4° |
| N14 | C15 | C16 | 120.7° | 120.8° |
| N14 | C15 | H1 | 119.7° | 119.7° |
| C17 | C16 | C15 | 119.6° | 119.2° |
| C16 | C17 | H2 | 121.2° | 120.8° |
| C17 | C16 | H13 | 120.2° | 120.4° |
| C16 | C15 | H1 | 119.7° | 119.6° |
| C15 | C16 | H13 | 120.2° | 120.4° |
| H6 | N01 | H7 | 109.5° | 120.1° |
| H11 | C12 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N03 | N04 | C05 | H8 | 180.0° | 179.7° |
| N04 | N03 | C02 | N01 | 179.9° | 180.0° |
| N04 | N03 | C02 | C22 | 0.2° | 0.0° |
| N03 | N04 | C05 | C22 | 0.7° | 0.4° |
| N03 | N04 | C05 | C06 | 179.7° | 180.0° |
| C02 | N03 | N04 | C05 | 0.6° | 0.3° |
| N03 | C02 | N01 | C22 | 179.9° | 179.9° |
| N03 | C02 | C22 | C05 | 0.2° | 0.2° |
| N03 | C02 | C22 | H5 | 179.8° | 180.0° |
| N03 | C02 | N01 | H6 | 0.0° | 180.0° |
| N03 | C02 | N01 | H7 | 120.0° | 0.1° |
| C02 | N03 | N04 | H8 | 179.5° | 180.0° |
| N04 | C05 | C22 | C02 | 0.5° | 0.3° |
| N04 | C05 | C22 | C06 | 179.0° | 179.7° |
| N04 | C05 | C06 | C07 | 151.0° | 180.0° |
| N04 | C05 | C06 | C21 | 29.7° | 0.0° |
| N04 | C05 | C22 | H5 | 179.5° | 179.8° |
| N01 | C02 | C22 | C05 | 179.7° | 179.7° |
| N01 | C02 | C22 | H5 | 0.3° | 0.1° |
| C02 | N01 | H6 | H7 | 120.0° | 180.0° |
| C02 | C22 | C05 | H5 | 180.0° | 179.8° |
| C02 | C22 | C05 | C06 | 179.5° | 180.0° |
| C22 | C02 | N01 | H6 | 179.9° | 0.1° |
| C22 | C02 | N01 | H7 | 60.1° | 180.0° |
| C22 | C05 | C06 | C07 | 30.2° | 0.4° |
| C22 | C05 | C06 | C21 | 149.0° | 179.6° |
| C22 | C05 | N04 | H8 | 179.4° | 179.9° |
| C05 | C06 | C07 | C21 | 179.3° | 180.0° |
| C05 | C06 | C07 | C08 | 179.3° | 179.9° |
| C05 | C06 | C21 | C10 | 179.5° | 180.0° |
| C05 | C06 | C21 | H4 | 0.5° | 0.0° |
| C06 | C05 | C22 | H5 | 0.5° | 0.2° |
| C05 | C06 | C07 | H9 | 0.7° | 0.0° |
| C06 | C05 | N04 | H8 | 0.4° | 0.2° |
| C06 | C07 | C08 | H9 | 180.0° | 179.9° |
| C07 | C06 | C21 | C10 | 0.2° | 0.0° |
| C06 | C07 | C08 | C09 | 0.2° | 0.1° |
| C07 | C06 | C21 | H4 | 179.8° | 180.0° |
| C06 | C07 | C08 | H10 | 179.8° | 179.9° |
| C21 | C06 | C07 | C08 | 0.1° | 0.1° |
| C06 | C21 | C10 | H4 | 180.0° | 180.0° |
| C06 | C21 | C10 | C09 | 0.1° | 0.1° |
| C06 | C21 | C10 | N11 | 179.8° | 179.7° |
| C21 | C06 | C07 | H9 | 180.0° | 180.0° |
| C07 | C08 | C09 | H10 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 0.3° | 0.1° |
| C07 | C08 | C09 | C20 | 179.9° | 179.7° |
| C21 | C10 | C09 | C08 | 0.2° | 0.0° |
| C21 | C10 | C09 | N11 | 179.9° | 179.7° |
| C21 | C10 | C09 | C20 | 180.0° | 179.7° |
| C21 | C10 | N11 | C12 | 0.2° | 0.3° |
| C21 | C10 | N11 | C19 | 180.0° | 179.7° |
| C08 | C09 | C10 | C20 | 179.8° | 179.7° |
| C08 | C09 | C10 | N11 | 179.9° | 179.7° |
| C08 | C09 | C20 | C19 | 179.8° | 179.7° |
| C08 | C09 | C20 | H3 | 0.1° | 0.3° |
| C09 | C08 | C07 | H9 | 179.8° | 180.0° |
| C09 | C10 | N11 | C12 | 179.9° | 180.0° |
| C09 | C10 | N11 | C19 | 0.1° | 0.0° |
| C10 | C09 | C20 | C19 | 0.0° | 0.0° |
| C10 | C09 | C20 | H3 | 179.9° | 180.0° |
| C09 | C10 | C21 | H4 | 179.9° | 180.0° |
| C10 | C09 | C08 | H10 | 179.7° | 180.0° |
| N11 | C10 | C09 | C20 | 0.1° | 0.0° |
| C10 | N11 | C12 | C19 | 179.7° | 180.0° |
| C10 | N11 | C12 | C13 | 86.6° | 85.0° |
| C10 | N11 | C19 | C20 | 0.1° | 0.0° |
| N11 | C10 | C21 | H4 | 0.2° | 0.3° |
| C10 | N11 | C12 | H11 | 33.6° | 35.0° |
| C10 | N11 | C12 | H12 | 153.2° | 155.0° |
| C10 | N11 | C19 | H15 | 179.9° | 180.0° |
| C09 | C20 | C19 | N11 | 0.0° | 0.0° |
| C09 | C20 | C19 | H3 | 180.0° | 180.0° |
| C20 | C09 | C08 | H10 | 0.1° | 0.3° |
| C09 | C20 | C19 | H15 | 180.0° | 180.0° |
| N11 | C12 | C13 | H11 | 120.3° | 120.0° |
| N11 | C12 | C13 | H12 | 120.3° | 120.0° |
| C12 | N11 | C19 | C20 | 179.8° | 179.9° |
| N11 | C12 | C13 | C18 | 179.8° | 125.0° |
| N11 | C12 | C13 | N14 | 0.3° | 54.7° |
| N11 | C12 | H11 | H12 | 119.2° | 120.0° |
| C12 | N11 | C19 | H15 | 0.1° | 0.0° |
| C19 | N11 | C12 | C13 | 93.1° | 95.0° |
| N11 | C19 | C20 | H15 | 180.0° | 180.0° |
| N11 | C19 | C20 | H3 | 180.0° | 180.0° |
| C19 | N11 | C12 | H11 | 146.6° | 145.0° |
| C19 | N11 | C12 | H12 | 27.1° | 25.0° |
| C12 | C13 | C18 | N14 | 179.9° | 179.7° |
| C12 | C13 | C18 | C17 | 180.0° | 179.7° |
| C12 | C13 | N14 | C15 | 180.0° | 179.8° |
| C13 | C12 | H11 | H12 | 119.2° | 120.0° |
| C12 | C13 | C18 | H14 | 0.0° | 0.2° |
| C13 | C18 | C17 | H14 | 180.0° | 179.9° |
| C18 | C13 | N14 | C15 | 0.1° | 0.0° |
| C13 | C18 | C17 | C16 | 0.1° | 0.0° |
| C13 | C18 | C17 | H2 | 179.9° | 179.9° |
| C18 | C13 | C12 | H11 | 59.5° | 114.9° |
| C18 | C13 | C12 | H12 | 59.9° | 5.0° |
| N14 | C13 | C18 | C17 | 0.1° | 0.0° |
| C13 | N14 | C15 | C16 | 0.0° | 0.1° |
| C13 | N14 | C15 | H1 | 179.9° | 180.0° |
| N14 | C13 | C12 | H11 | 120.6° | 65.3° |
| N14 | C13 | C12 | H12 | 119.9° | 174.7° |
| N14 | C13 | C18 | H14 | 179.9° | 179.9° |
| C18 | C17 | C16 | H2 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 0.0° | 0.0° |
| C18 | C17 | C16 | H13 | 180.0° | 180.0° |
| N14 | C15 | C16 | C17 | 0.0° | 0.1° |
| N14 | C15 | C16 | H1 | 180.0° | 179.9° |
| N14 | C15 | C16 | H13 | 180.0° | 179.9° |
| C17 | C16 | C15 | H13 | 180.0° | 180.0° |
| C17 | C16 | C15 | H1 | 180.0° | 180.0° |
| C16 | C17 | C18 | H14 | 180.0° | 179.9° |
| C15 | C16 | C17 | H2 | 180.0° | 180.0° |
| H1 | C15 | C16 | H13 | 0.0° | 0.0° |
| H2 | C17 | C16 | H13 | 0.0° | 0.0° |
| H2 | C17 | C18 | H14 | 0.0° | 0.0° |
| H3 | C20 | C19 | H15 | 0.0° | 0.0° |
| H9 | C07 | C08 | H10 | 0.2° | 0.0° |
