IRV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | doub | 1.35Å | 1.39Å | Aromatic |
| C20 | N19 | sing | 1.37Å | 1.33Å | Aromatic |
| C21 | N22 | sing | 1.34Å | 1.33Å | Aromatic |
| N19 | C18 | sing | 1.47Å | 1.46Å | |
| N19 | C23 | sing | 1.35Å | 1.32Å | Aromatic |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| N22 | C23 | doub | 1.31Å | 1.32Å | Aromatic |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | C02 | sing | 1.51Å | 1.52Å | |
| O01 | C02 | doub | 1.21Å | 1.18Å | |
| C02 | N03 | sing | 1.35Å | 1.46Å | |
| N03 | C04 | sing | 1.47Å | 1.46Å | |
| C04 | C05 | sing | 1.53Å | 1.53Å | |
| C04 | C12 | sing | 1.51Å | 1.53Å | |
| C05 | C06 | sing | 1.51Å | 1.53Å | |
| C12 | O13 | doub | 1.21Å | 1.26Å | |
| C12 | O14 | sing | 1.34Å | 1.26Å | |
| C11 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | H1 | sing | 1.09Å | 1.10Å | |
| C05 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| N03 | H20 | sing | 0.97Å | 1.00Å | |
| O14 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | N19 | 106.5° | 106.8° |
| C20 | C21 | N22 | 107.2° | 108.0° |
| C21 | C20 | H17 | 126.7° | 126.6° |
| C20 | C21 | H18 | 126.4° | 126.0° |
| C20 | N19 | C18 | 125.6° | 126.4° |
| C20 | N19 | C23 | 108.8° | 107.2° |
| N19 | C20 | H17 | 126.7° | 126.6° |
| C21 | N22 | C23 | 108.4° | 109.3° |
| N22 | C21 | H18 | 126.4° | 126.0° |
| C18 | N19 | C23 | 125.5° | 126.4° |
| N19 | C18 | C17 | 109.7° | 109.5° |
| N19 | C18 | H15 | 109.4° | 109.5° |
| N19 | C18 | H16 | 109.4° | 109.4° |
| N19 | C23 | N22 | 109.1° | 108.6° |
| N19 | C23 | H19 | 125.4° | 125.6° |
| C18 | C17 | C16 | 113.9° | 109.5° |
| C18 | C17 | H13 | 108.3° | 109.5° |
| C18 | C17 | H14 | 108.4° | 109.4° |
| C17 | C18 | H15 | 109.4° | 109.5° |
| C17 | C18 | H16 | 109.4° | 109.5° |
| N22 | C23 | H19 | 125.5° | 125.7° |
| C17 | C16 | C15 | 112.1° | 109.5° |
| C17 | C16 | H11 | 108.8° | 109.4° |
| C17 | C16 | H12 | 108.8° | 109.5° |
| C16 | C17 | H13 | 108.4° | 109.4° |
| C16 | C17 | H14 | 108.3° | 109.5° |
| C16 | C15 | C02 | 110.2° | 109.5° |
| C16 | C15 | H9 | 109.3° | 109.4° |
| C16 | C15 | H10 | 109.3° | 109.4° |
| C15 | C16 | H11 | 108.8° | 109.5° |
| C15 | C16 | H12 | 108.8° | 109.5° |
| C15 | C02 | O01 | 118.7° | 120.0° |
| C15 | C02 | N03 | 120.1° | 120.0° |
| C02 | C15 | H9 | 109.3° | 109.5° |
| C02 | C15 | H10 | 109.3° | 109.5° |
| O01 | C02 | N03 | 121.3° | 120.0° |
| C02 | N03 | C04 | 120.9° | 120.0° |
| C02 | N03 | H20 | 119.6° | 120.0° |
| N03 | C04 | C05 | 110.4° | 109.5° |
| N03 | C04 | C12 | 114.7° | 109.5° |
| N03 | C04 | H1 | 107.7° | 109.5° |
| C04 | N03 | H20 | 119.6° | 120.0° |
| C05 | C04 | C12 | 109.8° | 109.5° |
| C04 | C05 | C06 | 113.2° | 109.5° |
| C05 | C04 | H1 | 106.9° | 109.5° |
| C04 | C05 | H2 | 108.6° | 109.5° |
| C04 | C05 | H3 | 108.5° | 109.5° |
| C04 | C12 | O13 | 118.4° | 120.0° |
| C04 | C12 | O14 | 121.4° | 120.0° |
| C12 | C04 | H1 | 106.9° | 109.5° |
| C05 | C06 | C11 | 119.0° | 120.0° |
| C05 | C06 | C07 | 121.0° | 120.0° |
| C06 | C05 | H2 | 108.5° | 109.5° |
| C06 | C05 | H3 | 108.6° | 109.5° |
| O13 | C12 | O14 | 120.3° | 120.0° |
| C12 | O14 | H21 | 109.5° | 117.0° |
| C06 | C11 | C10 | 120.2° | 120.0° |
| C11 | C06 | C07 | 120.0° | 120.0° |
| C06 | C11 | H8 | 119.9° | 120.0° |
| C11 | C10 | C09 | 120.1° | 120.0° |
| C11 | C10 | H7 | 120.0° | 120.0° |
| C10 | C11 | H8 | 119.9° | 120.0° |
| C06 | C07 | C08 | 119.4° | 120.0° |
| C06 | C07 | H4 | 120.3° | 120.0° |
| C10 | C09 | C08 | 119.3° | 120.0° |
| C10 | C09 | H6 | 120.3° | 120.0° |
| C09 | C10 | H7 | 120.0° | 120.0° |
| C07 | C08 | C09 | 120.9° | 120.0° |
| C08 | C07 | H4 | 120.3° | 120.0° |
| C07 | C08 | H5 | 119.5° | 120.0° |
| C09 | C08 | H5 | 119.5° | 120.0° |
| C08 | C09 | H6 | 120.4° | 120.0° |
| H2 | C05 | H3 | 109.5° | 109.4° |
| H9 | C15 | H10 | 109.5° | 109.4° |
| H11 | C16 | H12 | 109.5° | 109.4° |
| H13 | C17 | H14 | 109.5° | 109.5° |
| H15 | C18 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | N19 | H17 | 180.0° | 179.7° |
| C20 | C21 | N22 | H18 | 180.0° | 180.0° |
| C21 | C20 | N19 | C18 | 179.7° | 180.0° |
| C21 | C20 | N19 | C23 | 0.4° | 0.0° |
| C20 | C21 | N22 | C23 | 0.0° | 0.0° |
| N19 | C20 | C21 | N22 | 0.3° | 0.0° |
| C20 | N19 | C18 | C23 | 179.2° | 180.0° |
| C20 | N19 | C18 | C17 | 67.6° | 90.0° |
| C20 | N19 | C23 | N22 | 0.5° | 0.0° |
| C20 | N19 | C18 | H15 | 52.4° | 30.0° |
| C20 | N19 | C18 | H16 | 172.4° | 150.0° |
| N19 | C20 | C21 | H18 | 179.8° | 180.0° |
| C20 | N19 | C23 | H19 | 179.6° | 180.0° |
| C21 | N22 | C23 | N19 | 0.3° | 0.0° |
| N22 | C21 | C20 | H17 | 179.8° | 179.7° |
| C21 | N22 | C23 | H19 | 179.7° | 180.0° |
| N19 | C18 | C17 | H15 | 120.0° | 120.0° |
| N19 | C18 | C17 | H16 | 120.0° | 120.0° |
| C18 | N19 | C23 | N22 | 179.7° | 180.0° |
| N19 | C18 | C17 | C16 | 128.6° | 180.0° |
| N19 | C18 | C17 | H13 | 7.9° | 60.0° |
| N19 | C18 | C17 | H14 | 110.8° | 60.0° |
| N19 | C18 | H15 | H16 | 119.9° | 120.0° |
| C18 | N19 | C20 | H17 | 0.3° | 0.3° |
| C18 | N19 | C23 | H19 | 0.3° | 0.0° |
| C23 | N19 | C18 | C17 | 111.6° | 90.0° |
| N19 | C23 | N22 | H19 | 180.0° | 180.0° |
| C23 | N19 | C18 | H15 | 128.4° | 149.9° |
| C23 | N19 | C18 | H16 | 8.4° | 30.0° |
| C23 | N19 | C20 | H17 | 179.6° | 179.7° |
| C18 | C17 | C16 | H13 | 120.7° | 120.0° |
| C18 | C17 | C16 | H14 | 120.6° | 120.0° |
| C18 | C17 | C16 | C15 | 166.9° | NaN° |
| C18 | C17 | C16 | H11 | 72.7° | 60.0° |
| C18 | C17 | C16 | H12 | 46.5° | 60.0° |
| C18 | C17 | H13 | H14 | 118.0° | 120.0° |
| C17 | C18 | H15 | H16 | 119.9° | 120.0° |
| C23 | N22 | C21 | H18 | 180.0° | 180.0° |
| C17 | C16 | C15 | H11 | 120.4° | 120.0° |
| C17 | C16 | C15 | H12 | 120.4° | 120.0° |
| C17 | C16 | C15 | C02 | 153.0° | 180.0° |
| C17 | C16 | C15 | H9 | 86.9° | 60.0° |
| C17 | C16 | C15 | H10 | 32.9° | 59.9° |
| C17 | C16 | H11 | H12 | 118.8° | 120.0° |
| C16 | C17 | H13 | H14 | 118.0° | 120.0° |
| C16 | C17 | C18 | H15 | 111.4° | 60.0° |
| C16 | C17 | C18 | H16 | 8.5° | 60.0° |
| C16 | C15 | C02 | H9 | 120.1° | 120.0° |
| C16 | C15 | C02 | H10 | 120.1° | 120.0° |
| C16 | C15 | C02 | O01 | 88.4° | 0.3° |
| C16 | C15 | C02 | N03 | 92.2° | 179.9° |
| C16 | C15 | H9 | H10 | 119.7° | 119.9° |
| C15 | C16 | H11 | H12 | 118.8° | 120.0° |
| C15 | C16 | C17 | H13 | 46.2° | 60.0° |
| C15 | C16 | C17 | H14 | 72.5° | 60.0° |
| C15 | C02 | O01 | N03 | 179.4° | 179.6° |
| C15 | C02 | N03 | C04 | 178.4° | 180.0° |
| C02 | C15 | H9 | H10 | 119.7° | 120.0° |
| C02 | C15 | C16 | H11 | 32.6° | 60.0° |
| C02 | C15 | C16 | H12 | 86.6° | 60.0° |
| C15 | C02 | N03 | H20 | 1.6° | 0.1° |
| O01 | C02 | N03 | C04 | 2.1° | 0.4° |
| O01 | C02 | C15 | H9 | 151.5° | 119.7° |
| O01 | C02 | C15 | H10 | 31.7° | 120.3° |
| O01 | C02 | N03 | H20 | 177.8° | 179.7° |
| C02 | N03 | C04 | H20 | 180.0° | 179.9° |
| C02 | N03 | C04 | C05 | 167.6° | 154.9° |
| C02 | N03 | C04 | C12 | 67.7° | 85.0° |
| C02 | N03 | C04 | H1 | 51.2° | 34.9° |
| N03 | C02 | C15 | H9 | 27.9° | 59.9° |
| N03 | C02 | C15 | H10 | 147.7° | 60.1° |
| N03 | C04 | C05 | C12 | 127.4° | 120.0° |
| N03 | C04 | C05 | H1 | 116.9° | 120.0° |
| N03 | C04 | C12 | H1 | 119.4° | 120.0° |
| N03 | C04 | C05 | C06 | 62.2° | 65.0° |
| N03 | C04 | C12 | O13 | 158.7° | 0.0° |
| N03 | C04 | C12 | O14 | 21.2° | 180.0° |
| N03 | C04 | C05 | H2 | 177.2° | 55.1° |
| N03 | C04 | C05 | H3 | 58.3° | 174.9° |
| C05 | C04 | C12 | H1 | 115.7° | 120.0° |
| C04 | C05 | C06 | H2 | 120.6° | 120.1° |
| C04 | C05 | C06 | H3 | 120.5° | 120.0° |
| C05 | C04 | C12 | O13 | 76.3° | 120.0° |
| C05 | C04 | C12 | O14 | 103.8° | 60.0° |
| C04 | C05 | C06 | C11 | 90.4° | 90.2° |
| C04 | C05 | C06 | C07 | 89.6° | 90.0° |
| C04 | C05 | H2 | H3 | 118.3° | 119.9° |
| C05 | C04 | N03 | H20 | 12.4° | 25.0° |
| C12 | C04 | C05 | C06 | 65.2° | 175.0° |
| C04 | C12 | O13 | O14 | 179.9° | 180.0° |
| C12 | C04 | C05 | H2 | 55.4° | 64.9° |
| C12 | C04 | C05 | H3 | 174.3° | 55.0° |
| C12 | C04 | N03 | H20 | 112.2° | 95.0° |
| C04 | C12 | O14 | H21 | 179.9° | 180.0° |
| C05 | C06 | C11 | C07 | 180.0° | 179.8° |
| C05 | C06 | C11 | C10 | 179.2° | 179.7° |
| C05 | C06 | C07 | C08 | 179.3° | 180.0° |
| C06 | C05 | C04 | H1 | 179.2° | 55.0° |
| C06 | C05 | H2 | H3 | 118.3° | 120.0° |
| C05 | C06 | C07 | H4 | 0.7° | 0.1° |
| C05 | C06 | C11 | H8 | 0.8° | 0.1° |
| O13 | C12 | C04 | H1 | 39.4° | 120.0° |
| O13 | C12 | O14 | H21 | 0.0° | 0.0° |
| O14 | C12 | C04 | H1 | 140.5° | 60.0° |
| C06 | C11 | C10 | H8 | 180.0° | 179.8° |
| C06 | C11 | C10 | C09 | 0.8° | 0.5° |
| C11 | C06 | C07 | C08 | 0.7° | 0.2° |
| C11 | C06 | C05 | H2 | 149.0° | 149.7° |
| C11 | C06 | C05 | H3 | 30.1° | 29.8° |
| C11 | C06 | C07 | H4 | 179.3° | 179.7° |
| C06 | C11 | C10 | H7 | 179.1° | 179.8° |
| C10 | C11 | C06 | C07 | 0.8° | 0.5° |
| C11 | C10 | C09 | H7 | 180.0° | 179.7° |
| C11 | C10 | C09 | C08 | 0.7° | 0.3° |
| C11 | C10 | C09 | H6 | 179.3° | 179.7° |
| C06 | C07 | C08 | H4 | 180.0° | 179.9° |
| C06 | C07 | C08 | C09 | 0.6° | 0.1° |
| C07 | C06 | C05 | H2 | 31.0° | 30.1° |
| C07 | C06 | C05 | H3 | 149.9° | 150.0° |
| C06 | C07 | C08 | H5 | 179.4° | 180.0° |
| C07 | C06 | C11 | H8 | 179.2° | 179.7° |
| C10 | C09 | C08 | C07 | 0.6° | 0.0° |
| C10 | C09 | C08 | H6 | 180.0° | 180.0° |
| C10 | C09 | C08 | H5 | 179.4° | 180.0° |
| C09 | C10 | C11 | H8 | 179.2° | 179.7° |
| C07 | C08 | C09 | H5 | 180.0° | 180.0° |
| C07 | C08 | C09 | H6 | 179.4° | 180.0° |
| C09 | C08 | C07 | H4 | 179.4° | 180.0° |
| C08 | C09 | C10 | H7 | 179.2° | 180.0° |
| H1 | C04 | C05 | H2 | 60.3° | 175.1° |
| H1 | C04 | C05 | H3 | 58.6° | 65.0° |
| H1 | C04 | N03 | H20 | 128.8° | 145.0° |
| H4 | C07 | C08 | H5 | 0.6° | 0.0° |
| H5 | C08 | C09 | H6 | 0.6° | 0.0° |
| H6 | C09 | C10 | H7 | 0.8° | 0.0° |
| H7 | C10 | C11 | H8 | 0.8° | 0.0° |
| H9 | C15 | C16 | H11 | 152.7° | 180.0° |
| H9 | C15 | C16 | H12 | 33.5° | 60.0° |
| H10 | C15 | C16 | H11 | 87.5° | 60.0° |
| H10 | C15 | C16 | H12 | 153.3° | 180.0° |
| H11 | C16 | C17 | H13 | 166.6° | 180.0° |
| H11 | C16 | C17 | H14 | 47.9° | 60.0° |
| H12 | C16 | C17 | H13 | 74.2° | 60.0° |
| H12 | C16 | C17 | H14 | 167.1° | 180.0° |
| H13 | C17 | C18 | H15 | 127.9° | 180.0° |
| H13 | C17 | C18 | H16 | 112.1° | 60.0° |
| H14 | C17 | C18 | H15 | 9.2° | 60.1° |
| H14 | C17 | C18 | H16 | 129.2° | 180.0° |
| H17 | C20 | C21 | H18 | 0.2° | 0.3° |
