0HD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N17 | N18 | sing | 1.40Å | 1.32Å | Aromatic |
| N17 | C16 | sing | 1.37Å | 1.37Å | Aromatic |
| N18 | C19 | doub | 1.30Å | 1.33Å | Aromatic |
| C16 | C20 | doub | 1.39Å | 1.42Å | Aromatic |
| C16 | C15 | sing | 1.41Å | 1.41Å | Aromatic |
| C19 | C15 | sing | 1.46Å | 1.46Å | Aromatic |
| C20 | C21 | sing | 1.37Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| C21 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | N12 | sing | 1.40Å | 1.43Å | |
| N12 | C02 | sing | 1.35Å | 1.43Å | |
| O01 | C02 | doub | 1.22Å | 1.22Å | |
| C02 | N03 | sing | 1.35Å | 1.42Å | |
| N03 | C04 | sing | 1.47Å | 1.43Å | |
| C04 | C05 | sing | 1.53Å | 1.48Å | |
| C05 | C06 | sing | 1.51Å | 1.49Å | |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| N12 | H2 | sing | 0.97Å | 1.00Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| N03 | H5 | sing | 0.97Å | 1.00Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.08Å | 1.08Å | |
| C08 | H11 | sing | 1.08Å | 1.08Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N17 | H15 | sing | 0.97Å | 1.00Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N18 | N17 | C16 | 110.4° | 109.0° |
| N17 | N18 | C19 | 110.8° | 110.1° |
| N18 | N17 | H15 | 124.8° | 125.4° |
| N17 | C16 | C20 | 133.2° | 133.6° |
| N17 | C16 | C15 | 107.1° | 106.8° |
| C16 | N17 | H15 | 124.8° | 125.6° |
| N18 | C19 | C15 | 107.3° | 107.8° |
| N18 | C19 | H16 | 126.4° | 126.1° |
| C20 | C16 | C15 | 119.7° | 119.6° |
| C16 | C20 | C21 | 120.2° | 120.1° |
| C16 | C20 | H3 | 119.9° | 120.0° |
| C16 | C15 | C19 | 104.4° | 106.3° |
| C16 | C15 | C14 | 120.0° | 119.7° |
| C19 | C15 | C14 | 135.6° | 133.9° |
| C15 | C19 | H16 | 126.3° | 126.1° |
| C20 | C21 | C13 | 120.3° | 120.7° |
| C21 | C20 | H3 | 119.9° | 119.9° |
| C20 | C21 | H4 | 119.9° | 119.6° |
| C15 | C14 | C13 | 120.0° | 119.5° |
| C15 | C14 | H14 | 120.0° | 120.3° |
| C21 | C13 | C14 | 119.8° | 120.4° |
| C21 | C13 | N12 | 117.5° | 119.8° |
| C13 | C21 | H4 | 119.8° | 119.7° |
| C14 | C13 | N12 | 122.8° | 119.8° |
| C13 | C14 | H14 | 120.0° | 120.2° |
| C13 | N12 | C02 | 125.9° | 120.0° |
| C13 | N12 | H2 | 117.0° | 120.0° |
| N12 | C02 | O01 | 123.9° | 120.0° |
| N12 | C02 | N03 | 118.4° | 120.0° |
| C02 | N12 | H2 | 117.0° | 120.0° |
| O01 | C02 | N03 | 117.7° | 120.0° |
| C02 | N03 | C04 | 118.1° | 120.0° |
| C02 | N03 | H5 | 120.9° | 120.0° |
| N03 | C04 | C05 | 116.5° | 109.5° |
| C04 | N03 | H5 | 121.0° | 120.0° |
| N03 | C04 | H6 | 107.7° | 109.5° |
| N03 | C04 | H7 | 107.7° | 109.5° |
| C04 | C05 | C06 | 117.3° | 109.5° |
| C05 | C04 | H6 | 107.7° | 109.5° |
| C05 | C04 | H7 | 107.7° | 109.4° |
| C04 | C05 | H8 | 107.5° | 109.5° |
| C04 | C05 | H9 | 107.5° | 109.5° |
| C05 | C06 | C07 | 119.9° | 120.0° |
| C05 | C06 | C11 | 119.8° | 119.9° |
| C06 | C05 | H8 | 107.5° | 109.5° |
| C06 | C05 | H9 | 107.5° | 109.4° |
| C06 | C07 | C08 | 119.7° | 120.0° |
| C07 | C06 | C11 | 120.3° | 120.0° |
| C06 | C07 | H10 | 120.2° | 120.0° |
| C07 | C08 | C09 | 120.1° | 120.0° |
| C08 | C07 | H10 | 120.1° | 120.0° |
| C07 | C08 | H11 | 120.0° | 120.0° |
| C06 | C11 | C10 | 120.3° | 119.9° |
| C06 | C11 | H13 | 119.8° | 120.0° |
| C08 | C09 | C10 | 120.2° | 120.0° |
| C09 | C08 | H11 | 120.0° | 120.0° |
| C08 | C09 | H12 | 119.9° | 120.0° |
| C11 | C10 | C09 | 119.5° | 120.0° |
| C11 | C10 | H1 | 120.2° | 120.0° |
| C10 | C11 | H13 | 119.9° | 120.0° |
| C09 | C10 | H1 | 120.3° | 120.0° |
| C10 | C09 | H12 | 119.9° | 120.0° |
| H6 | C04 | H7 | 109.5° | 109.5° |
| H8 | C05 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N18 | N17 | C16 | H15 | 180.0° | 179.5° |
| N18 | N17 | C16 | C20 | 179.4° | 180.0° |
| N18 | N17 | C16 | C15 | 0.6° | 0.2° |
| N17 | N18 | C19 | C15 | 0.3° | 0.5° |
| N17 | N18 | C19 | H16 | 179.7° | 180.0° |
| C16 | N17 | N18 | C19 | 0.2° | 0.5° |
| N17 | C16 | C20 | C15 | 178.7° | 179.7° |
| N17 | C16 | C15 | C19 | 0.7° | 0.0° |
| N17 | C16 | C20 | C21 | 179.4° | 180.0° |
| N17 | C16 | C15 | C14 | 179.7° | 179.9° |
| N17 | C16 | C20 | H3 | 0.6° | 0.0° |
| N18 | C19 | C15 | C16 | 0.6° | 0.3° |
| N18 | C19 | C15 | H16 | 180.0° | 179.6° |
| N18 | C19 | C15 | C14 | 179.9° | 179.7° |
| C19 | N18 | N17 | H15 | 179.8° | 180.0° |
| C20 | C16 | C15 | C19 | 179.7° | 179.8° |
| C16 | C20 | C21 | H3 | 180.0° | 180.0° |
| C20 | C16 | C15 | C14 | 0.7° | 0.3° |
| C16 | C20 | C21 | C13 | 0.3° | 0.0° |
| C16 | C20 | C21 | H4 | 179.7° | 180.0° |
| C20 | C16 | N17 | H15 | 0.5° | 0.5° |
| C16 | C15 | C19 | C14 | 179.4° | 180.0° |
| C15 | C16 | C20 | C21 | 0.6° | 0.2° |
| C16 | C15 | C14 | C13 | 0.4° | 0.0° |
| C15 | C16 | C20 | H3 | 179.3° | 179.8° |
| C16 | C15 | C14 | H14 | 179.6° | 180.0° |
| C15 | C16 | N17 | H15 | 179.4° | 179.8° |
| C16 | C15 | C19 | H16 | 179.4° | 179.9° |
| C19 | C15 | C14 | C13 | 179.8° | 179.9° |
| C19 | C15 | C14 | H14 | 0.2° | 0.0° |
| C20 | C21 | C13 | H4 | 180.0° | 179.9° |
| C20 | C21 | C13 | C14 | 0.0° | 0.3° |
| C20 | C21 | C13 | N12 | 179.4° | 179.9° |
| C15 | C14 | C13 | C21 | 0.0° | 0.3° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | N12 | 179.4° | 180.0° |
| C14 | C15 | C19 | H16 | 0.1° | 0.1° |
| C21 | C13 | C14 | N12 | 179.4° | 179.7° |
| C21 | C13 | N12 | C02 | 169.1° | 146.7° |
| C21 | C13 | N12 | H2 | 11.0° | 33.4° |
| C13 | C21 | C20 | H3 | 179.7° | 179.9° |
| C21 | C13 | C14 | H14 | 180.0° | 179.7° |
| C14 | C13 | N12 | C02 | 11.5° | 33.6° |
| C14 | C13 | N12 | H2 | 168.4° | 146.4° |
| C14 | C13 | C21 | H4 | 180.0° | 179.7° |
| C13 | N12 | C02 | H2 | 180.0° | 180.0° |
| C13 | N12 | C02 | O01 | 1.1° | 5.3° |
| C13 | N12 | C02 | N03 | 179.5° | 174.7° |
| N12 | C13 | C21 | H4 | 0.6° | 0.0° |
| N12 | C13 | C14 | H14 | 0.6° | 0.0° |
| N12 | C02 | O01 | N03 | 179.5° | 180.0° |
| N12 | C02 | N03 | C04 | 179.9° | 180.0° |
| N12 | C02 | N03 | H5 | 0.1° | 0.1° |
| O01 | C02 | N03 | C04 | 0.4° | 0.0° |
| O01 | C02 | N12 | H2 | 179.0° | 174.7° |
| O01 | C02 | N03 | H5 | 179.6° | 179.9° |
| C02 | N03 | C04 | H5 | 180.0° | 180.0° |
| C02 | N03 | C04 | C05 | 152.9° | 179.9° |
| N03 | C02 | N12 | H2 | 0.5° | 5.3° |
| C02 | N03 | C04 | H6 | 31.9° | 60.0° |
| C02 | N03 | C04 | H7 | 86.1° | 60.0° |
| N03 | C04 | C05 | H6 | 121.0° | 120.0° |
| N03 | C04 | C05 | H7 | 121.0° | 119.9° |
| N03 | C04 | C05 | C06 | 27.9° | 180.0° |
| N03 | C04 | H6 | H7 | 116.8° | 120.0° |
| N03 | C04 | C05 | H8 | 149.0° | 60.0° |
| N03 | C04 | C05 | H9 | 93.2° | 60.1° |
| C04 | C05 | C06 | H8 | 121.1° | 120.1° |
| C04 | C05 | C06 | H9 | 121.1° | 120.0° |
| C04 | C05 | C06 | C07 | 98.2° | 89.9° |
| C04 | C05 | C06 | C11 | 81.6° | 90.1° |
| C05 | C04 | N03 | H5 | 27.1° | 0.0° |
| C05 | C04 | H6 | H7 | 116.8° | 120.0° |
| C04 | C05 | H8 | H9 | 116.5° | 120.0° |
| C05 | C06 | C07 | C11 | 179.8° | 179.9° |
| C05 | C06 | C07 | C08 | 179.8° | 179.7° |
| C05 | C06 | C11 | C10 | 179.6° | 180.0° |
| C06 | C05 | C04 | H6 | 93.2° | 59.9° |
| C06 | C05 | C04 | H7 | 148.9° | 60.1° |
| C06 | C05 | H8 | H9 | 116.4° | 119.9° |
| C05 | C06 | C07 | H10 | 0.2° | 0.1° |
| C05 | C06 | C11 | H13 | 0.4° | 0.0° |
| C06 | C07 | C08 | H10 | 180.0° | 179.6° |
| C06 | C07 | C08 | C09 | 0.1° | 0.4° |
| C07 | C06 | C11 | C10 | 0.6° | 0.0° |
| C07 | C06 | C05 | H8 | 140.7° | 150.1° |
| C07 | C06 | C05 | H9 | 22.9° | 30.1° |
| C06 | C07 | C08 | H11 | 179.9° | 179.9° |
| C07 | C06 | C11 | H13 | 179.4° | 179.9° |
| C08 | C07 | C06 | C11 | 0.4° | 0.4° |
| C07 | C08 | C09 | H11 | 180.0° | 179.6° |
| C07 | C08 | C09 | C10 | 0.4° | 0.1° |
| C07 | C08 | C09 | H12 | 179.6° | 179.9° |
| C06 | C11 | C10 | H13 | 180.0° | 180.0° |
| C06 | C11 | C10 | C09 | 0.3° | 0.3° |
| C06 | C11 | C10 | H1 | 179.7° | 180.0° |
| C11 | C06 | C05 | H8 | 39.5° | 30.0° |
| C11 | C06 | C05 | H9 | 157.3° | 150.0° |
| C11 | C06 | C07 | H10 | 179.6° | 180.0° |
| C08 | C09 | C10 | C11 | 0.2° | 0.3° |
| C08 | C09 | C10 | H12 | 180.0° | 180.0° |
| C08 | C09 | C10 | H1 | 179.8° | 180.0° |
| C09 | C08 | C07 | H10 | 179.9° | 180.0° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C11 | C10 | C09 | H12 | 179.8° | 179.7° |
| C10 | C09 | C08 | H11 | 179.6° | 179.7° |
| C09 | C10 | C11 | H13 | 179.7° | 179.7° |
| H1 | C10 | C09 | H12 | 0.2° | 0.0° |
| H1 | C10 | C11 | H13 | 0.3° | 0.0° |
| H3 | C20 | C21 | H4 | 0.3° | 0.0° |
| H5 | N03 | C04 | H6 | 148.1° | 120.0° |
| H5 | N03 | C04 | H7 | 93.9° | 119.9° |
| H6 | C04 | C05 | H8 | 28.0° | 180.0° |
| H6 | C04 | C05 | H9 | 145.8° | 60.0° |
| H7 | C04 | C05 | H8 | 90.0° | 60.0° |
| H7 | C04 | C05 | H9 | 27.8° | 180.0° |
| H10 | C07 | C08 | H11 | 0.1° | 0.4° |
| H11 | C08 | C09 | H12 | 0.4° | 0.3° |
