OHV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N05 | C04 | sing | 1.34Å | 1.41Å | Aromatic |
| N05 | C06 | doub | 1.31Å | 1.35Å | Aromatic |
| C04 | C03 | doub | 1.35Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.53Å | 1.57Å | |
| C08 | C07 | sing | 1.53Å | 1.52Å | |
| C09 | C10 | sing | 1.53Å | 1.55Å | |
| C06 | C07 | sing | 1.51Å | 1.55Å | |
| C06 | N22 | sing | 1.35Å | 1.39Å | Aromatic |
| N11 | C10 | sing | 1.46Å | 1.40Å | |
| N11 | C12 | sing | 1.35Å | 1.37Å | |
| O01 | C02 | sing | 1.43Å | 1.43Å | |
| C03 | N22 | sing | 1.37Å | 1.41Å | Aromatic |
| C03 | C02 | sing | 1.51Å | 1.49Å | |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| O13 | C12 | sing | 1.35Å | 1.39Å | |
| O13 | C14 | sing | 1.45Å | 1.42Å | |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | O21 | doub | 1.22Å | 1.22Å | |
| C16 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| O01 | H5 | sing | 0.97Å | 0.95Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C02 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.08Å | 1.08Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C09 | H15 | sing | 1.09Å | 1.10Å | |
| N11 | H16 | sing | 0.97Å | 1.00Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å | |
| N22 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C04 | N05 | C06 | 107.3° | 109.3° |
| N05 | C04 | C03 | 108.9° | 108.0° |
| N05 | C04 | H8 | 125.5° | 126.0° |
| N05 | C06 | C07 | 129.7° | 125.7° |
| N05 | C06 | N22 | 110.0° | 108.7° |
| C04 | C03 | N22 | 106.5° | 106.8° |
| C04 | C03 | C02 | 130.7° | 126.6° |
| C03 | C04 | H8 | 125.6° | 125.9° |
| C09 | C08 | C07 | 114.0° | 109.5° |
| C08 | C09 | C10 | 114.8° | 109.5° |
| C09 | C08 | H12 | 108.3° | 109.5° |
| C09 | C08 | H13 | 108.3° | 109.5° |
| C08 | C09 | H14 | 108.1° | 109.5° |
| C08 | C09 | H15 | 108.1° | 109.5° |
| C08 | C07 | C06 | 116.2° | 109.5° |
| C08 | C07 | H10 | 107.7° | 109.4° |
| C08 | C07 | H11 | 107.8° | 109.5° |
| C07 | C08 | H12 | 108.3° | 109.4° |
| C07 | C08 | H13 | 108.3° | 109.5° |
| C09 | C10 | N11 | 112.5° | 109.5° |
| C09 | C10 | H1 | 108.7° | 109.5° |
| C09 | C10 | H2 | 108.7° | 109.4° |
| C10 | C09 | H14 | 108.1° | 109.4° |
| C10 | C09 | H15 | 108.1° | 109.5° |
| C07 | C06 | N22 | 120.3° | 125.6° |
| C06 | C07 | H10 | 107.8° | 109.5° |
| C06 | C07 | H11 | 107.8° | 109.5° |
| C06 | N22 | C03 | 107.3° | 107.2° |
| C06 | N22 | H22 | 126.4° | 126.4° |
| C10 | N11 | C12 | 125.7° | 120.0° |
| N11 | C10 | H1 | 108.7° | 109.5° |
| N11 | C10 | H2 | 108.7° | 109.5° |
| C10 | N11 | H16 | 117.1° | 120.0° |
| N11 | C12 | O13 | 115.9° | 120.0° |
| N11 | C12 | O21 | 124.3° | 119.9° |
| C12 | N11 | H16 | 117.2° | 119.9° |
| O01 | C02 | C03 | 106.9° | 109.4° |
| C02 | O01 | H5 | 109.5° | 114.0° |
| O01 | C02 | H6 | 110.1° | 109.5° |
| O01 | C02 | H7 | 110.1° | 109.4° |
| N22 | C03 | C02 | 122.8° | 126.6° |
| C03 | N22 | H22 | 126.3° | 126.4° |
| C03 | C02 | H6 | 110.1° | 109.5° |
| C03 | C02 | H7 | 110.1° | 109.5° |
| C18 | C17 | C16 | 120.1° | 120.0° |
| C17 | C18 | C19 | 119.1° | 120.0° |
| C18 | C17 | H3 | 119.9° | 120.0° |
| C17 | C18 | H20 | 120.5° | 120.0° |
| C17 | C16 | C15 | 121.5° | 120.0° |
| C16 | C17 | H3 | 120.0° | 120.0° |
| C17 | C16 | H19 | 119.3° | 120.0° |
| C12 | O13 | C14 | 120.3° | 117.0° |
| O13 | C12 | O21 | 119.8° | 120.0° |
| O13 | C14 | C15 | 115.4° | 109.5° |
| O13 | C14 | H17 | 108.0° | 109.5° |
| O13 | C14 | H18 | 107.9° | 109.4° |
| C18 | C19 | C20 | 120.5° | 120.0° |
| C19 | C18 | H20 | 120.5° | 120.0° |
| C18 | C19 | H21 | 119.8° | 120.0° |
| C16 | C15 | C20 | 117.5° | 120.0° |
| C16 | C15 | C14 | 121.0° | 120.0° |
| C15 | C16 | H19 | 119.3° | 120.0° |
| C19 | C20 | C15 | 121.3° | 120.0° |
| C19 | C20 | H4 | 119.4° | 120.0° |
| C20 | C19 | H21 | 119.7° | 120.0° |
| C20 | C15 | C14 | 121.5° | 120.0° |
| C15 | C20 | H4 | 119.3° | 120.0° |
| C15 | C14 | H17 | 108.0° | 109.5° |
| C15 | C14 | H18 | 108.0° | 109.5° |
| H1 | C10 | H2 | 109.4° | 109.5° |
| H6 | C02 | H7 | 109.5° | 109.5° |
| H10 | C07 | H11 | 109.5° | 109.5° |
| H12 | C08 | H13 | 109.4° | 109.5° |
| H14 | C09 | H15 | 109.5° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N05 | C04 | C03 | H8 | 180.0° | 180.0° |
| C04 | N05 | C06 | C07 | 178.9° | 179.9° |
| C04 | N05 | C06 | N22 | 0.2° | 0.0° |
| N05 | C04 | C03 | N22 | 1.0° | 0.0° |
| N05 | C04 | C03 | C02 | 178.7° | 179.7° |
| C06 | N05 | C04 | C03 | 0.5° | 0.0° |
| N05 | C06 | C07 | C08 | 27.8° | 55.0° |
| N05 | C06 | C07 | N22 | 179.1° | 179.9° |
| N05 | C06 | N22 | C03 | 0.9° | 0.1° |
| C06 | N05 | C04 | H8 | 179.5° | 180.0° |
| N05 | C06 | C07 | H10 | 93.2° | 64.9° |
| N05 | C06 | C07 | H11 | 148.8° | 175.0° |
| N05 | C06 | N22 | H22 | 179.2° | 179.7° |
| C04 | C03 | N22 | C06 | 1.1° | 0.1° |
| C04 | C03 | C02 | O01 | 8.2° | 0.3° |
| C04 | C03 | N22 | C02 | 178.0° | 179.7° |
| C04 | C03 | C02 | H6 | 127.8° | 119.7° |
| C04 | C03 | C02 | H7 | 111.4° | 120.3° |
| C04 | C03 | N22 | H22 | 178.9° | 179.7° |
| C09 | C08 | C07 | H12 | 120.7° | 120.0° |
| C09 | C08 | C07 | H13 | 120.7° | 120.0° |
| C08 | C09 | C10 | H14 | 120.8° | 120.0° |
| C08 | C09 | C10 | H15 | 120.8° | 120.0° |
| C09 | C08 | C07 | C06 | 178.5° | 180.0° |
| C08 | C09 | C10 | N11 | 55.4° | 180.0° |
| C08 | C09 | C10 | H1 | 65.0° | 60.0° |
| C08 | C09 | C10 | H2 | 175.9° | 60.0° |
| C09 | C08 | C07 | H10 | 57.5° | 60.0° |
| C09 | C08 | C07 | H11 | 60.5° | 60.0° |
| C09 | C08 | H12 | H13 | 117.9° | 120.0° |
| C08 | C09 | H14 | H15 | 117.6° | 120.0° |
| C07 | C08 | C09 | C10 | 67.1° | 180.0° |
| C08 | C07 | C06 | H10 | 121.0° | 120.0° |
| C08 | C07 | C06 | H11 | 121.0° | 120.0° |
| C08 | C07 | C06 | N22 | 153.2° | 125.1° |
| C08 | C07 | H10 | H11 | 116.9° | 120.0° |
| C07 | C08 | H12 | H13 | 117.9° | 120.0° |
| C07 | C08 | C09 | H14 | 53.7° | 60.0° |
| C07 | C08 | C09 | H15 | 172.1° | 60.0° |
| C09 | C10 | N11 | H1 | 120.5° | 120.0° |
| C09 | C10 | N11 | H2 | 120.5° | 120.0° |
| C09 | C10 | N11 | C12 | 125.2° | 180.0° |
| C09 | C10 | H1 | H2 | 118.7° | 120.0° |
| C10 | C09 | C08 | H12 | 53.6° | 60.0° |
| C10 | C09 | C08 | H13 | 172.2° | 60.0° |
| C10 | C09 | H14 | H15 | 117.6° | 120.0° |
| C09 | C10 | N11 | H16 | 54.9° | 0.0° |
| C07 | C06 | N22 | C03 | 178.4° | 180.0° |
| C06 | C07 | H10 | H11 | 116.9° | 120.0° |
| C06 | C07 | C08 | H12 | 60.8° | 60.0° |
| C06 | C07 | C08 | H13 | 57.8° | 60.0° |
| C07 | C06 | N22 | H22 | 1.6° | 0.2° |
| C06 | N22 | C03 | H22 | 180.0° | 179.8° |
| C06 | N22 | C03 | C02 | 179.1° | 179.8° |
| N22 | C06 | C07 | H10 | 85.9° | 114.9° |
| N22 | C06 | C07 | H11 | 32.2° | 5.1° |
| C10 | N11 | C12 | H16 | 180.0° | 180.0° |
| C10 | N11 | C12 | O13 | 171.1° | 180.0° |
| C10 | N11 | C12 | O21 | 10.5° | 0.0° |
| N11 | C10 | H1 | H2 | 118.6° | 120.0° |
| N11 | C10 | C09 | H14 | 176.2° | 60.0° |
| N11 | C10 | C09 | H15 | 65.3° | 60.0° |
| N11 | C12 | O13 | O21 | 178.4° | 180.0° |
| N11 | C12 | O13 | C14 | 162.2° | 180.0° |
| C12 | N11 | C10 | H1 | 4.7° | 60.0° |
| C12 | N11 | C10 | H2 | 114.4° | 60.0° |
| O01 | C02 | C03 | N22 | 169.2° | 180.0° |
| O01 | C02 | C03 | H6 | 119.6° | 120.0° |
| O01 | C02 | C03 | H7 | 119.6° | 120.0° |
| O01 | C02 | H6 | H7 | 121.2° | 120.0° |
| N22 | C03 | C02 | H6 | 49.6° | 60.0° |
| N22 | C03 | C02 | H7 | 71.2° | 60.1° |
| N22 | C03 | C04 | H8 | 179.0° | 180.0° |
| C03 | C02 | O01 | H5 | 180.0° | 180.0° |
| C03 | C02 | H6 | H7 | 121.2° | 120.1° |
| C02 | C03 | C04 | H8 | 1.3° | 0.3° |
| C02 | C03 | N22 | H22 | 0.9° | 0.0° |
| C18 | C17 | C16 | H3 | 180.0° | 179.8° |
| C17 | C18 | C19 | H20 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 0.8° | 0.1° |
| C17 | C18 | C19 | C20 | 0.3° | 0.2° |
| C18 | C17 | C16 | H19 | 179.3° | 180.0° |
| C17 | C18 | C19 | H21 | 179.7° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C17 | C16 | C15 | H19 | 180.0° | 179.9° |
| C17 | C16 | C15 | C20 | 1.4° | 0.3° |
| C17 | C16 | C15 | C14 | 179.4° | 180.0° |
| C16 | C17 | C18 | H20 | 179.9° | 180.0° |
| C12 | O13 | C14 | C15 | 169.4° | 180.0° |
| O13 | C12 | N11 | H16 | 8.9° | 0.0° |
| C12 | O13 | C14 | H17 | 69.7° | 60.0° |
| C12 | O13 | C14 | H18 | 48.5° | 60.0° |
| C14 | O13 | C12 | O21 | 19.4° | 0.0° |
| O13 | C14 | C15 | C16 | 102.0° | 89.7° |
| O13 | C14 | C15 | C20 | 75.9° | 90.0° |
| O13 | C14 | C15 | H17 | 120.9° | 120.0° |
| O13 | C14 | C15 | H18 | 120.8° | 120.0° |
| O13 | C14 | H17 | H18 | 117.3° | 119.9° |
| C18 | C19 | C20 | H21 | 180.0° | 179.8° |
| C18 | C19 | C20 | C15 | 0.5° | 0.1° |
| C19 | C18 | C17 | H3 | 179.9° | 180.0° |
| C18 | C19 | C20 | H4 | 179.5° | 180.0° |
| O21 | C12 | N11 | H16 | 169.5° | 179.9° |
| C16 | C15 | C20 | C19 | 1.3° | 0.3° |
| C16 | C15 | C20 | C14 | 177.9° | 179.7° |
| C15 | C16 | C17 | H3 | 179.2° | 179.7° |
| C16 | C15 | C20 | H4 | 178.7° | 179.7° |
| C16 | C15 | C14 | H17 | 18.9° | 30.3° |
| C16 | C15 | C14 | H18 | 137.1° | 150.3° |
| C19 | C20 | C15 | H4 | 180.0° | 180.0° |
| C19 | C20 | C15 | C14 | 179.2° | 180.0° |
| C20 | C19 | C18 | H20 | 179.7° | 179.9° |
| C20 | C15 | C14 | H17 | 163.3° | 150.0° |
| C20 | C15 | C14 | H18 | 45.0° | 30.0° |
| C20 | C15 | C16 | H19 | 178.6° | 179.8° |
| C15 | C20 | C19 | H21 | 179.5° | 179.8° |
| C14 | C15 | C20 | H4 | 0.8° | 0.0° |
| C15 | C14 | H17 | H18 | 117.3° | 120.0° |
| C14 | C15 | C16 | H19 | 0.6° | 0.1° |
| H1 | C10 | C09 | H14 | 55.8° | 60.0° |
| H1 | C10 | C09 | H15 | 174.2° | NaN° |
| H1 | C10 | N11 | H16 | 175.3° | 120.0° |
| H2 | C10 | C09 | H14 | 63.3° | 180.0° |
| H2 | C10 | C09 | H15 | 55.1° | 60.0° |
| H2 | C10 | N11 | H16 | 65.6° | 120.0° |
| H3 | C17 | C16 | H19 | 0.7° | 0.2° |
| H3 | C17 | C18 | H20 | 0.1° | 0.1° |
| H4 | C20 | C19 | H21 | 0.5° | 0.2° |
| H5 | O01 | C02 | H6 | 60.4° | 60.0° |
| H5 | O01 | C02 | H7 | 60.4° | 60.0° |
| H10 | C07 | C08 | H12 | 178.2° | 180.0° |
| H10 | C07 | C08 | H13 | 63.1° | 60.0° |
| H11 | C07 | C08 | H12 | 60.2° | 60.0° |
| H11 | C07 | C08 | H13 | 178.8° | 180.0° |
| H12 | C08 | C09 | H14 | 174.3° | 60.0° |
| H12 | C08 | C09 | H15 | 67.2° | 180.0° |
| H13 | C08 | C09 | H14 | 67.0° | 180.0° |
| H13 | C08 | C09 | H15 | 51.4° | 60.0° |
| H20 | C18 | C19 | H21 | 0.3° | 0.1° |
