I37
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C11 | C6 | sing | 1.53Å | 1.53Å | |
| O14 | C13 | doub | 1.22Å | 1.22Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C13 | C15 | sing | 1.47Å | 1.49Å | |
| C13 | N12 | sing | 1.35Å | 1.34Å | |
| C16 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.36Å | Aromatic |
| F22 | C17 | sing | 1.35Å | 1.35Å | |
| C15 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| N12 | C6 | sing | 1.46Å | 1.45Å | |
| C6 | C4 | sing | 1.51Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| N3 | C2 | sing | 1.46Å | 1.46Å | |
| N3 | C4 | sing | 1.35Å | 1.33Å | |
| N1 | C1 | trip | 1.14Å | 1.19Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.47Å | 1.49Å | |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | N21 | sing | 1.39Å | 1.46Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C4 | O5 | doub | 1.21Å | 1.23Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| N12 | H14 | sing | 0.97Å | 1.00Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| N21 | H18 | sing | 0.97Å | 1.00Å | |
| N21 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 110.3° | 109.5° |
| C10 | C11 | C6 | 110.2° | 109.5° |
| C11 | C10 | H10 | 109.3° | 109.5° |
| C11 | C10 | H11 | 109.3° | 109.5° |
| C10 | C11 | H12 | 109.3° | 109.5° |
| C10 | C11 | H13 | 109.3° | 109.5° |
| C10 | C9 | C8 | 109.8° | 109.5° |
| C10 | C9 | H8 | 109.4° | 109.5° |
| C10 | C9 | H9 | 109.4° | 109.5° |
| C9 | C10 | H10 | 109.3° | 109.5° |
| C9 | C10 | H11 | 109.3° | 109.5° |
| C11 | C6 | N12 | 110.4° | 109.5° |
| C11 | C6 | C4 | 113.3° | 109.5° |
| C11 | C6 | C7 | 107.4° | 109.4° |
| C6 | C11 | H12 | 109.3° | 109.5° |
| C6 | C11 | H13 | 109.3° | 109.4° |
| O14 | C13 | C15 | 120.5° | 120.0° |
| O14 | C13 | N12 | 121.4° | 120.0° |
| C9 | C8 | C7 | 111.5° | 109.5° |
| C9 | C8 | H6 | 109.0° | 109.4° |
| C9 | C8 | H7 | 109.0° | 109.5° |
| C8 | C9 | H8 | 109.4° | 109.5° |
| C8 | C9 | H9 | 109.4° | 109.4° |
| C15 | C13 | N12 | 117.8° | 120.0° |
| C13 | C15 | C16 | 118.7° | 120.1° |
| C13 | C15 | C20 | 121.9° | 120.1° |
| C13 | N12 | C6 | 121.2° | 120.0° |
| C13 | N12 | H14 | 119.4° | 120.0° |
| C15 | C16 | C17 | 121.1° | 120.0° |
| C16 | C15 | C20 | 119.3° | 119.8° |
| C15 | C16 | H15 | 119.4° | 120.0° |
| C16 | C17 | F22 | 118.0° | 120.0° |
| C16 | C17 | C18 | 120.5° | 120.0° |
| C17 | C16 | H15 | 119.4° | 120.0° |
| F22 | C17 | C18 | 121.5° | 120.0° |
| C15 | C20 | C19 | 119.5° | 120.0° |
| C15 | C20 | H17 | 120.3° | 120.0° |
| C17 | C18 | C19 | 118.9° | 120.1° |
| C17 | C18 | N21 | 118.4° | 119.9° |
| N12 | C6 | C4 | 107.9° | 109.5° |
| N12 | C6 | C7 | 110.5° | 109.5° |
| C6 | N12 | H14 | 119.4° | 120.0° |
| C4 | C6 | C7 | 107.4° | 109.5° |
| C6 | C4 | N3 | 118.9° | 120.0° |
| C6 | C4 | O5 | 120.1° | 120.0° |
| C6 | C7 | C8 | 111.8° | 109.5° |
| C6 | C7 | H4 | 108.9° | 109.4° |
| C6 | C7 | H5 | 108.9° | 109.5° |
| C2 | N3 | C4 | 122.7° | 120.0° |
| N3 | C2 | C1 | 116.3° | 109.5° |
| N3 | C2 | H1 | 107.7° | 109.4° |
| N3 | C2 | H2 | 107.7° | 109.4° |
| C2 | N3 | H3 | 118.6° | 120.0° |
| N3 | C4 | O5 | 120.9° | 120.0° |
| C4 | N3 | H3 | 118.6° | 120.0° |
| N1 | C1 | C2 | 178.9° | 180.0° |
| C20 | C19 | C18 | 120.7° | 120.1° |
| C20 | C19 | H16 | 119.7° | 120.0° |
| C19 | C20 | H17 | 120.3° | 120.0° |
| C1 | C2 | H1 | 107.8° | 109.5° |
| C1 | C2 | H2 | 107.8° | 109.5° |
| C19 | C18 | N21 | 122.6° | 119.9° |
| C18 | C19 | H16 | 119.6° | 120.0° |
| C18 | N21 | H18 | 109.5° | 120.0° |
| C18 | N21 | H19 | 109.4° | 120.0° |
| C8 | C7 | H4 | 108.9° | 109.5° |
| C8 | C7 | H5 | 108.9° | 109.5° |
| C7 | C8 | H6 | 109.0° | 109.5° |
| C7 | C8 | H7 | 109.0° | 109.5° |
| H1 | C2 | H2 | 109.4° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H8 | C9 | H9 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.4° | 109.4° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H18 | N21 | H19 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H10 | 120.1° | 120.0° |
| C11 | C10 | C9 | H11 | 120.1° | 120.0° |
| C10 | C11 | C6 | H12 | 120.1° | 120.0° |
| C10 | C11 | C6 | H13 | 120.1° | 120.0° |
| C11 | C10 | C9 | C8 | 56.8° | 60.0° |
| C10 | C11 | C6 | N12 | 59.5° | 60.0° |
| C10 | C11 | C6 | C4 | 179.4° | 180.0° |
| C10 | C11 | C6 | C7 | 61.0° | 60.0° |
| C11 | C10 | C9 | H8 | 63.3° | 180.0° |
| C11 | C10 | C9 | H9 | 176.8° | 60.0° |
| C11 | C10 | H10 | H11 | 119.6° | 120.0° |
| C10 | C11 | H12 | H13 | 119.6° | 120.0° |
| C9 | C10 | C11 | C6 | 61.5° | 60.0° |
| C10 | C9 | C8 | H8 | 120.1° | 120.0° |
| C10 | C9 | C8 | H9 | 120.0° | 120.0° |
| C10 | C9 | C8 | C7 | 54.3° | 60.0° |
| C10 | C9 | C8 | H6 | 174.7° | 60.0° |
| C10 | C9 | C8 | H7 | 66.0° | 180.0° |
| C10 | C9 | H8 | H9 | 119.8° | 120.0° |
| C9 | C10 | H10 | H11 | 119.6° | 120.0° |
| C9 | C10 | C11 | H12 | 178.4° | 60.0° |
| C9 | C10 | C11 | H13 | 58.6° | 180.0° |
| C11 | C6 | N12 | C13 | 66.2° | 64.8° |
| C11 | C6 | N12 | C4 | 124.3° | 120.0° |
| C11 | C6 | N12 | C7 | 118.7° | 120.0° |
| C11 | C6 | C4 | C7 | 118.4° | 120.0° |
| C11 | C6 | C4 | N3 | 14.1° | 155.8° |
| C11 | C6 | C7 | C8 | 58.7° | 60.0° |
| C11 | C6 | C4 | O5 | 165.1° | 24.2° |
| C11 | C6 | C7 | H4 | 179.1° | 180.0° |
| C11 | C6 | C7 | H5 | 61.7° | 60.0° |
| C6 | C11 | C10 | H10 | 178.3° | 60.0° |
| C6 | C11 | C10 | H11 | 58.6° | 180.0° |
| C6 | C11 | H12 | H13 | 119.7° | 120.0° |
| C11 | C6 | N12 | H14 | 113.8° | 115.2° |
| O14 | C13 | C15 | N12 | 173.7° | 180.0° |
| O14 | C13 | C15 | C16 | 14.8° | 179.7° |
| O14 | C13 | C15 | C20 | 169.2° | 0.1° |
| O14 | C13 | N12 | C6 | 6.6° | 5.1° |
| O14 | C13 | N12 | H14 | 173.4° | 174.9° |
| C9 | C8 | C7 | C6 | 56.6° | 60.0° |
| C9 | C8 | C7 | H6 | 120.3° | 120.0° |
| C9 | C8 | C7 | H7 | 120.3° | 120.0° |
| C9 | C8 | C7 | H4 | 177.0° | 180.0° |
| C9 | C8 | C7 | H5 | 63.7° | 60.0° |
| C9 | C8 | H6 | H7 | 119.1° | 120.0° |
| C8 | C9 | H8 | H9 | 119.9° | 120.0° |
| C8 | C9 | C10 | H10 | 176.9° | 60.0° |
| C8 | C9 | C10 | H11 | 63.4° | 180.0° |
| C13 | C15 | C16 | C20 | 176.1° | 179.8° |
| C13 | C15 | C16 | C17 | 177.6° | 180.0° |
| C15 | C13 | N12 | C6 | 167.1° | 175.0° |
| C13 | C15 | C20 | C19 | 176.2° | 179.7° |
| C15 | C13 | N12 | H14 | 12.9° | 5.0° |
| C13 | C15 | C16 | H15 | 2.3° | 0.1° |
| C13 | C15 | C20 | H17 | 3.7° | 0.1° |
| N12 | C13 | C15 | C16 | 158.9° | 0.3° |
| N12 | C13 | C15 | C20 | 17.1° | 180.0° |
| C13 | N12 | C6 | H14 | 180.0° | 180.0° |
| C13 | N12 | C6 | C4 | 58.1° | 55.1° |
| C13 | N12 | C6 | C7 | 175.2° | 175.2° |
| C15 | C16 | C17 | H15 | 180.0° | 179.9° |
| C15 | C16 | C17 | F22 | 179.3° | 180.0° |
| C15 | C16 | C17 | C18 | 2.1° | 0.0° |
| C16 | C15 | C20 | C19 | 0.3° | 0.5° |
| C16 | C15 | C20 | H17 | 179.7° | 179.7° |
| C16 | C17 | F22 | C18 | 178.5° | 180.0° |
| C17 | C16 | C15 | C20 | 1.6° | 0.3° |
| C16 | C17 | C18 | C19 | 1.3° | 0.0° |
| C16 | C17 | C18 | N21 | 178.3° | 180.0° |
| F22 | C17 | C18 | C19 | 179.8° | 180.0° |
| F22 | C17 | C18 | N21 | 0.2° | 0.0° |
| F22 | C17 | C16 | H15 | 0.7° | 0.0° |
| C15 | C20 | C19 | H17 | 180.0° | 179.8° |
| C15 | C20 | C19 | C18 | 0.4° | 0.5° |
| C20 | C15 | C16 | H15 | 178.4° | 179.8° |
| C15 | C20 | C19 | H16 | 179.6° | 179.8° |
| C17 | C18 | C19 | C20 | 0.1° | 0.3° |
| C17 | C18 | C19 | N21 | 179.6° | 180.0° |
| C18 | C17 | C16 | H15 | 177.9° | 179.9° |
| C17 | C18 | C19 | H16 | 180.0° | 180.0° |
| C17 | C18 | N21 | H18 | 180.0° | 0.0° |
| C17 | C18 | N21 | H19 | 60.0° | 180.0° |
| N12 | C6 | C4 | C7 | 119.1° | 120.0° |
| N12 | C6 | C4 | N3 | 136.6° | 35.9° |
| N12 | C6 | C7 | C8 | 61.8° | 60.0° |
| N12 | C6 | C4 | O5 | 42.5° | 144.2° |
| N12 | C6 | C7 | H4 | 58.6° | 60.0° |
| N12 | C6 | C7 | H5 | 177.9° | 180.0° |
| N12 | C6 | C11 | H12 | 60.6° | 180.0° |
| N12 | C6 | C11 | H13 | 179.6° | 60.0° |
| C6 | C4 | N3 | C2 | 171.7° | 175.0° |
| C6 | C4 | N3 | O5 | 179.1° | 179.9° |
| C4 | C6 | C7 | C8 | 179.2° | 180.0° |
| C6 | C4 | N3 | H3 | 8.3° | 5.0° |
| C4 | C6 | C7 | H4 | 58.8° | 60.0° |
| C4 | C6 | C7 | H5 | 60.5° | 60.0° |
| C4 | C6 | C11 | H12 | 60.5° | 60.0° |
| C4 | C6 | C11 | H13 | 59.3° | 60.0° |
| C4 | C6 | N12 | H14 | 121.9° | 124.9° |
| C7 | C6 | C4 | N3 | 104.3° | 84.2° |
| C6 | C7 | C8 | H4 | 120.3° | 120.0° |
| C6 | C7 | C8 | H5 | 120.3° | 120.0° |
| C7 | C6 | C4 | O5 | 76.6° | 95.8° |
| C6 | C7 | H4 | H5 | 118.9° | 120.0° |
| C6 | C7 | C8 | H6 | 176.9° | 60.0° |
| C6 | C7 | C8 | H7 | 63.7° | 180.0° |
| C7 | C6 | C11 | H12 | 178.9° | 60.0° |
| C7 | C6 | C11 | H13 | 59.1° | 180.0° |
| C7 | C6 | N12 | H14 | 4.8° | 4.8° |
| C2 | N3 | C4 | H3 | 180.0° | 180.0° |
| N3 | C2 | C1 | N1 | 118.8° | 99.5° |
| N3 | C2 | C1 | H1 | 121.0° | 120.0° |
| N3 | C2 | C1 | H2 | 121.0° | 120.0° |
| C2 | N3 | C4 | O5 | 7.4° | 5.0° |
| N3 | C2 | H1 | H2 | 116.9° | 120.0° |
| C4 | N3 | C2 | C1 | 66.2° | 180.0° |
| C4 | N3 | C2 | H1 | 172.8° | 60.0° |
| C4 | N3 | C2 | H2 | 54.9° | 60.0° |
| N1 | C1 | C2 | H1 | 120.2° | 140.5° |
| N1 | C1 | C2 | H2 | 2.2° | 20.5° |
| C20 | C19 | C18 | H16 | 180.0° | 179.7° |
| C20 | C19 | C18 | N21 | 179.5° | 179.7° |
| C1 | C2 | H1 | H2 | 116.9° | 120.0° |
| C1 | C2 | N3 | H3 | 113.8° | 0.0° |
| C18 | C19 | C20 | H17 | 179.6° | 179.7° |
| C19 | C18 | N21 | H18 | 0.4° | 180.0° |
| C19 | C18 | N21 | H19 | 120.4° | 0.1° |
| N21 | C18 | C19 | H16 | 0.5° | 0.0° |
| C18 | N21 | H18 | H19 | 120.0° | 180.0° |
| C8 | C7 | H4 | H5 | 119.0° | 120.0° |
| C7 | C8 | H6 | H7 | 119.1° | 120.0° |
| C7 | C8 | C9 | H8 | 65.7° | 180.0° |
| C7 | C8 | C9 | H9 | 174.4° | 60.0° |
| O5 | C4 | N3 | H3 | 172.6° | 175.0° |
| H1 | C2 | N3 | H3 | 7.2° | 120.0° |
| H2 | C2 | N3 | H3 | 125.1° | 120.0° |
| H4 | C7 | C8 | H6 | 62.7° | 60.0° |
| H4 | C7 | C8 | H7 | 56.7° | 60.0° |
| H5 | C7 | C8 | H6 | 56.6° | 180.0° |
| H5 | C7 | C8 | H7 | 176.0° | 60.0° |
| H6 | C8 | C9 | H8 | 54.6° | 60.0° |
| H6 | C8 | C9 | H9 | 65.3° | 180.0° |
| H7 | C8 | C9 | H8 | 174.0° | 60.0° |
| H7 | C8 | C9 | H9 | 54.1° | 60.0° |
| H8 | C9 | C10 | H10 | 56.9° | 60.0° |
| H8 | C9 | C10 | H11 | 176.6° | 60.0° |
| H9 | C9 | C10 | H10 | 63.0° | 180.0° |
| H9 | C9 | C10 | H11 | 56.7° | 60.0° |
| H10 | C10 | C11 | H12 | 58.2° | 180.0° |
| H10 | C10 | C11 | H13 | 61.5° | 60.0° |
| H11 | C10 | C11 | H12 | 61.5° | 60.0° |
| H11 | C10 | C11 | H13 | 178.7° | 60.0° |
| H16 | C19 | C20 | H17 | 0.4° | 0.0° |
