ITV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N15 | N16 | doub | 1.29Å | 1.32Å | Aromatic |
| N15 | C08 | sing | 1.34Å | 1.33Å | Aromatic |
| N16 | N06 | sing | 1.40Å | 1.32Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.48Å | 1.52Å | |
| C08 | C07 | doub | 1.36Å | 1.44Å | Aromatic |
| C09 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| N06 | C05 | sing | 1.40Å | 1.45Å | |
| N06 | C07 | sing | 1.36Å | 1.34Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| O21 | P02 | doub | 1.48Å | 1.51Å | |
| C04 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C03 | sing | 1.51Å | 1.54Å | |
| C03 | P02 | sing | 1.82Å | 1.86Å | |
| P02 | O01 | sing | 1.61Å | 1.55Å | |
| P02 | O22 | sing | 1.61Å | 1.53Å | |
| C03 | H1 | sing | 1.09Å | 1.10Å | |
| C03 | H2 | sing | 1.09Å | 1.10Å | |
| C07 | H3 | sing | 1.08Å | 1.08Å | |
| O01 | H4 | sing | 0.97Å | 0.95Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| O22 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N16 | N15 | C08 | 108.2° | 109.8° |
| N15 | N16 | N06 | 111.1° | 108.3° |
| N15 | C08 | C09 | 125.4° | 125.7° |
| N15 | C08 | C07 | 106.8° | 108.7° |
| N16 | N06 | C05 | 122.7° | 126.7° |
| N16 | N06 | C07 | 108.7° | 106.5° |
| C11 | C10 | C09 | 119.4° | 119.9° |
| C10 | C11 | C12 | 119.4° | 120.1° |
| C11 | C10 | H5 | 120.3° | 120.1° |
| C10 | C11 | H6 | 120.3° | 119.9° |
| C10 | C09 | C08 | 119.4° | 120.1° |
| C10 | C09 | C14 | 121.0° | 119.8° |
| C09 | C10 | H5 | 120.3° | 120.0° |
| C11 | C12 | C13 | 121.5° | 120.3° |
| C12 | C11 | H6 | 120.3° | 120.0° |
| C11 | C12 | H7 | 119.2° | 119.8° |
| C18 | C17 | C05 | 120.6° | 120.0° |
| C17 | C18 | C19 | 119.4° | 120.0° |
| C18 | C17 | H10 | 119.7° | 120.0° |
| C17 | C18 | H11 | 120.3° | 120.0° |
| C17 | C05 | N06 | 117.5° | 120.1° |
| C17 | C05 | C04 | 120.2° | 119.8° |
| C05 | C17 | H10 | 119.7° | 120.0° |
| C09 | C08 | C07 | 127.8° | 125.7° |
| C08 | C09 | C14 | 119.6° | 120.1° |
| C08 | C07 | N06 | 105.2° | 106.7° |
| C08 | C07 | H3 | 127.4° | 126.6° |
| C09 | C14 | C13 | 120.0° | 119.9° |
| C09 | C14 | H9 | 120.0° | 120.1° |
| C05 | N06 | C07 | 128.6° | 126.8° |
| N06 | C05 | C04 | 122.3° | 120.1° |
| N06 | C07 | H3 | 127.4° | 126.7° |
| C18 | C19 | C20 | 119.4° | 120.1° |
| C19 | C18 | H11 | 120.3° | 120.0° |
| C18 | C19 | H12 | 120.3° | 119.9° |
| C12 | C13 | C14 | 118.7° | 120.1° |
| C13 | C12 | H7 | 119.2° | 119.9° |
| C12 | C13 | H8 | 120.7° | 119.9° |
| C05 | C04 | C20 | 118.3° | 119.9° |
| C05 | C04 | C03 | 122.8° | 120.0° |
| C14 | C13 | H8 | 120.7° | 120.0° |
| C13 | C14 | H9 | 120.0° | 120.0° |
| C19 | C20 | C04 | 122.1° | 120.1° |
| C20 | C19 | H12 | 120.3° | 120.0° |
| C19 | C20 | H13 | 118.9° | 119.9° |
| O21 | P02 | C03 | 106.6° | 109.5° |
| O21 | P02 | O01 | 108.9° | 109.5° |
| O21 | P02 | O22 | 109.7° | 109.5° |
| C20 | C04 | C03 | 118.9° | 120.1° |
| C04 | C20 | H13 | 119.0° | 119.9° |
| C04 | C03 | P02 | 117.4° | 109.5° |
| C04 | C03 | H1 | 107.4° | 109.5° |
| C04 | C03 | H2 | 107.5° | 109.5° |
| C03 | P02 | O01 | 108.5° | 109.5° |
| C03 | P02 | O22 | 111.3° | 109.5° |
| P02 | C03 | H1 | 107.5° | 109.5° |
| P02 | C03 | H2 | 107.4° | 109.5° |
| O01 | P02 | O22 | 111.8° | 109.4° |
| P02 | O01 | H4 | 109.5° | 114.0° |
| P02 | O22 | H14 | 109.5° | 114.0° |
| H1 | C03 | H2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N16 | N15 | C08 | C09 | 180.0° | 179.8° |
| N16 | N15 | C08 | C07 | 0.2° | 0.2° |
| N15 | N16 | N06 | C05 | 179.8° | 179.8° |
| N15 | N16 | N06 | C07 | 0.5° | 0.1° |
| C08 | N15 | N16 | N06 | 0.2° | 0.0° |
| N15 | C08 | C09 | C10 | 62.9° | 179.7° |
| N15 | C08 | C09 | C07 | 179.7° | 180.0° |
| N15 | C08 | C09 | C14 | 117.2° | 0.0° |
| N15 | C08 | C07 | N06 | 0.5° | 0.2° |
| N15 | C08 | C07 | H3 | 179.5° | 179.9° |
| N16 | N06 | C05 | C17 | 57.2° | 130.8° |
| N16 | N06 | C07 | C08 | 0.6° | 0.2° |
| N16 | N06 | C05 | C07 | 179.1° | 179.9° |
| N16 | N06 | C05 | C04 | 120.2° | 49.3° |
| N16 | N06 | C07 | H3 | 179.3° | 179.9° |
| C11 | C10 | C09 | H5 | 180.0° | 180.0° |
| C10 | C11 | C12 | H6 | 180.0° | 179.9° |
| C11 | C10 | C09 | C08 | 179.9° | 180.0° |
| C11 | C10 | C09 | C14 | 0.2° | 0.3° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C10 | C11 | C12 | H7 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C09 | C08 | C14 | 179.9° | 179.7° |
| C10 | C09 | C08 | C07 | 116.8° | 0.3° |
| C10 | C09 | C14 | C13 | 0.3° | 0.6° |
| C09 | C10 | C11 | H6 | 179.9° | 180.0° |
| C10 | C09 | C14 | H9 | 179.7° | 179.7° |
| C11 | C12 | C13 | H7 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.3° |
| C12 | C11 | C10 | H5 | 179.9° | 180.0° |
| C11 | C12 | C13 | H8 | 179.9° | 179.9° |
| C18 | C17 | C05 | H10 | 180.0° | 179.9° |
| C18 | C17 | C05 | N06 | 179.3° | 180.0° |
| C17 | C18 | C19 | H11 | 180.0° | 179.9° |
| C18 | C17 | C05 | C04 | 1.9° | 0.1° |
| C17 | C18 | C19 | C20 | 0.1° | 0.1° |
| C17 | C18 | C19 | H12 | 179.9° | 180.0° |
| C17 | C05 | N06 | C04 | 177.4° | 179.9° |
| C17 | C05 | N06 | C07 | 121.8° | 49.1° |
| C05 | C17 | C18 | C19 | 0.8° | 0.0° |
| C17 | C05 | C04 | C20 | 2.3° | 0.1° |
| C17 | C05 | C04 | C03 | 179.5° | 179.7° |
| C05 | C17 | C18 | H11 | 179.3° | 179.9° |
| C09 | C08 | C07 | N06 | 179.7° | 179.7° |
| C08 | C09 | C14 | C13 | 179.9° | 179.7° |
| C09 | C08 | C07 | H3 | 0.3° | 0.0° |
| C08 | C09 | C10 | H5 | 0.1° | 0.0° |
| C08 | C09 | C14 | H9 | 0.1° | 0.0° |
| C07 | C08 | C09 | C14 | 63.1° | 180.0° |
| C08 | C07 | N06 | C05 | 179.8° | 179.7° |
| C08 | C07 | N06 | H3 | 180.0° | 179.7° |
| C09 | C14 | C13 | C12 | 0.2° | 0.6° |
| C09 | C14 | C13 | H9 | 180.0° | 179.7° |
| C14 | C09 | C10 | H5 | 179.8° | 179.7° |
| C09 | C14 | C13 | H8 | 179.8° | 179.7° |
| N06 | C05 | C04 | C20 | 179.6° | 180.0° |
| N06 | C05 | C04 | C03 | 3.1° | 0.2° |
| C05 | N06 | C07 | H3 | 0.2° | 0.0° |
| N06 | C05 | C17 | H10 | 0.7° | 0.1° |
| C07 | N06 | C05 | C04 | 60.7° | 130.8° |
| C18 | C19 | C20 | H12 | 180.0° | 179.9° |
| C18 | C19 | C20 | C04 | 0.6° | 0.0° |
| C19 | C18 | C17 | H10 | 179.2° | 179.9° |
| C18 | C19 | C20 | H13 | 179.4° | 179.7° |
| C12 | C13 | C14 | H8 | 180.0° | 179.7° |
| C13 | C12 | C11 | H6 | 180.0° | 180.0° |
| C12 | C13 | C14 | H9 | 179.8° | 179.7° |
| C05 | C04 | C20 | C19 | 1.7° | 0.0° |
| C05 | C04 | C20 | C03 | 177.4° | 179.8° |
| C05 | C04 | C03 | P02 | 107.1° | 93.2° |
| C05 | C04 | C03 | H1 | 131.7° | 26.8° |
| C05 | C04 | C03 | H2 | 14.0° | 146.8° |
| C04 | C05 | C17 | H10 | 178.2° | 180.0° |
| C05 | C04 | C20 | H13 | 178.4° | 179.7° |
| C14 | C13 | C12 | H7 | 180.0° | 179.8° |
| C19 | C20 | C04 | H13 | 180.0° | 179.7° |
| C19 | C20 | C04 | C03 | 179.1° | 179.8° |
| C20 | C19 | C18 | H11 | 179.9° | 180.0° |
| O21 | P02 | C03 | C04 | 37.2° | 55.0° |
| O21 | P02 | C03 | O01 | 117.1° | 120.0° |
| O21 | P02 | C03 | O22 | 119.6° | 120.0° |
| O21 | P02 | O01 | O22 | 121.3° | 120.0° |
| O21 | P02 | C03 | H1 | 158.4° | 175.0° |
| O21 | P02 | C03 | H2 | 83.9° | 65.0° |
| O21 | P02 | O01 | H4 | 0.0° | 60.0° |
| O21 | P02 | O22 | H14 | 0.0° | 180.0° |
| C20 | C04 | C03 | P02 | 75.6° | 86.5° |
| C20 | C04 | C03 | H1 | 45.5° | 153.4° |
| C20 | C04 | C03 | H2 | 163.3° | 33.4° |
| C04 | C20 | C19 | H12 | 179.4° | 179.9° |
| C04 | C03 | P02 | H1 | 121.1° | 120.0° |
| C04 | C03 | P02 | H2 | 121.2° | 120.0° |
| C04 | C03 | P02 | O01 | 154.3° | 175.0° |
| C04 | C03 | P02 | O22 | 82.3° | 65.0° |
| C04 | C03 | H1 | H2 | 116.4° | 120.0° |
| C03 | C04 | C20 | H13 | 1.0° | 0.0° |
| C03 | P02 | O01 | O22 | 123.0° | 120.0° |
| P02 | C03 | H1 | H2 | 116.4° | 120.0° |
| C03 | P02 | O01 | H4 | 115.6° | 180.0° |
| C03 | P02 | O22 | H14 | 117.7° | 59.9° |
| O01 | P02 | C03 | H1 | 84.5° | 65.0° |
| O01 | P02 | C03 | H2 | 33.2° | 55.0° |
| O01 | P02 | O22 | H14 | 120.9° | 60.1° |
| O22 | P02 | C03 | H1 | 38.8° | 55.0° |
| O22 | P02 | C03 | H2 | 156.5° | 175.0° |
| O22 | P02 | O01 | H4 | 121.4° | 60.0° |
| H5 | C10 | C11 | H6 | 0.1° | 0.0° |
| H6 | C11 | C12 | H7 | 0.0° | 0.1° |
| H7 | C12 | C13 | H8 | 0.1° | 0.0° |
| H8 | C13 | C14 | H9 | 0.2° | 0.0° |
| H10 | C17 | C18 | H11 | 0.7° | 0.0° |
| H11 | C18 | C19 | H12 | 0.1° | 0.1° |
| H12 | C19 | C20 | H13 | 0.6° | 0.2° |
