33I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N09 | C08 | sing | 1.47Å | 1.58Å | |
| C10 | C08 | sing | 1.53Å | 1.55Å | |
| C10 | C11 | sing | 1.53Å | 1.57Å | |
| C08 | C12 | sing | 1.53Å | 1.54Å | |
| C08 | C07 | sing | 1.53Å | 1.54Å | |
| C11 | N05 | sing | 1.47Å | 1.50Å | |
| O01 | C02 | doub | 1.22Å | 1.19Å | |
| C07 | C06 | sing | 1.53Å | 1.57Å | |
| N03 | C02 | sing | 1.35Å | 1.49Å | |
| N03 | C04 | sing | 1.36Å | 1.40Å | |
| C02 | C15 | sing | 1.41Å | 1.46Å | |
| N05 | C04 | sing | 1.37Å | 1.58Å | |
| N05 | C06 | sing | 1.47Å | 1.51Å | |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| CL22 | C21 | sing | 1.74Å | 1.81Å | |
| C19 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C04 | N13 | doub | 1.31Å | 1.34Å | |
| C21 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.42Å | Aromatic |
| C23 | C17 | sing | 1.39Å | 1.43Å | Aromatic |
| C15 | C16 | sing | 1.46Å | 1.48Å | Aromatic |
| C15 | C14 | doub | 1.40Å | 1.42Å | Aromatic |
| C17 | C16 | sing | 1.48Å | 1.60Å | |
| N13 | C14 | sing | 1.34Å | 1.44Å | |
| C16 | N24 | doub | 1.31Å | 1.38Å | Aromatic |
| C14 | N25 | sing | 1.36Å | 1.38Å | Aromatic |
| N24 | N25 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| N03 | H16 | sing | 0.97Å | 1.00Å | |
| N09 | H17 | sing | 1.01Å | 1.00Å | |
| N09 | H18 | sing | 1.01Å | 1.00Å | |
| N25 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N09 | C08 | C10 | 105.0° | 109.5° |
| N09 | C08 | C12 | 106.8° | 109.5° |
| N09 | C08 | C07 | 104.5° | 109.4° |
| C08 | N09 | H17 | 109.5° | 111.0° |
| C08 | N09 | H18 | 109.5° | 111.0° |
| C08 | C10 | C11 | 114.0° | 109.3° |
| C10 | C08 | C12 | 113.6° | 109.5° |
| C10 | C08 | C07 | 109.4° | 109.5° |
| C08 | C10 | H3 | 108.3° | 109.5° |
| C08 | C10 | H4 | 108.3° | 109.5° |
| C10 | C11 | N05 | 111.3° | 108.8° |
| C10 | C11 | H1 | 109.0° | 109.6° |
| C10 | C11 | H2 | 109.0° | 109.8° |
| C11 | C10 | H3 | 108.3° | 109.4° |
| C11 | C10 | H4 | 108.3° | 109.5° |
| C12 | C08 | C07 | 116.5° | 109.5° |
| C08 | C12 | H5 | 109.5° | 109.5° |
| C08 | C12 | H6 | 109.5° | 109.5° |
| C08 | C12 | H7 | 109.5° | 109.5° |
| C08 | C07 | C06 | 112.7° | 109.3° |
| C08 | C07 | H10 | 108.7° | 109.5° |
| C08 | C07 | H11 | 108.7° | 109.6° |
| C11 | N05 | C04 | 124.3° | 120.6° |
| C11 | N05 | C06 | 108.9° | 118.7° |
| N05 | C11 | H1 | 109.0° | 109.6° |
| N05 | C11 | H2 | 109.0° | 109.6° |
| O01 | C02 | N03 | 118.0° | 120.8° |
| O01 | C02 | C15 | 125.0° | 120.9° |
| C07 | C06 | N05 | 111.9° | 108.8° |
| C07 | C06 | H8 | 108.9° | 109.6° |
| C07 | C06 | H9 | 108.9° | 109.5° |
| C06 | C07 | H10 | 108.7° | 109.5° |
| C06 | C07 | H11 | 108.7° | 109.5° |
| C02 | N03 | C04 | 123.7° | 120.2° |
| N03 | C02 | C15 | 116.9° | 118.2° |
| C02 | N03 | H16 | 118.1° | 119.9° |
| N03 | C04 | N05 | 115.7° | 118.9° |
| N03 | C04 | N13 | 119.2° | 122.1° |
| C04 | N03 | H16 | 118.1° | 119.9° |
| C02 | C15 | C16 | 132.8° | 134.5° |
| C02 | C15 | C14 | 115.2° | 119.0° |
| C04 | N05 | C06 | 126.7° | 120.6° |
| N05 | C04 | N13 | 125.1° | 118.9° |
| N05 | C06 | H8 | 108.8° | 109.6° |
| N05 | C06 | H9 | 108.8° | 109.8° |
| C19 | C20 | C21 | 115.3° | 120.3° |
| C20 | C19 | C18 | 121.4° | 120.1° |
| C20 | C19 | H13 | 119.3° | 119.9° |
| C19 | C20 | H14 | 122.3° | 119.9° |
| C20 | C21 | CL22 | 116.4° | 120.0° |
| C20 | C21 | C23 | 123.8° | 120.1° |
| C21 | C20 | H14 | 122.4° | 119.9° |
| CL22 | C21 | C23 | 119.7° | 119.9° |
| C19 | C18 | C17 | 124.0° | 119.9° |
| C19 | C18 | H12 | 118.0° | 120.1° |
| C18 | C19 | H13 | 119.3° | 119.9° |
| C04 | N13 | C14 | 119.3° | 121.2° |
| C21 | C23 | C17 | 122.3° | 119.9° |
| C21 | C23 | H15 | 118.9° | 120.1° |
| C18 | C17 | C23 | 113.2° | 119.7° |
| C18 | C17 | C16 | 123.8° | 120.2° |
| C17 | C18 | H12 | 118.0° | 120.0° |
| C23 | C17 | C16 | 123.0° | 120.1° |
| C17 | C23 | H15 | 118.8° | 120.1° |
| C16 | C15 | C14 | 112.0° | 106.5° |
| C15 | C16 | C17 | 131.2° | 126.4° |
| C15 | C16 | N24 | 102.6° | 107.3° |
| C15 | C14 | N13 | 125.6° | 119.2° |
| C15 | C14 | N25 | 102.3° | 107.0° |
| C17 | C16 | N24 | 126.2° | 126.3° |
| N13 | C14 | N25 | 132.1° | 133.8° |
| C16 | N24 | N25 | 110.3° | 109.7° |
| C14 | N25 | N24 | 112.7° | 109.5° |
| C14 | N25 | H19 | 123.6° | 125.2° |
| N24 | N25 | H19 | 123.7° | 125.2° |
| H1 | C11 | H2 | 109.5° | 109.6° |
| H3 | C10 | H4 | 109.5° | 109.5° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H5 | C12 | H7 | 109.5° | 109.4° |
| H6 | C12 | H7 | 109.5° | 109.5° |
| H8 | C06 | H9 | 109.5° | 109.6° |
| H10 | C07 | H11 | 109.5° | 109.5° |
| H17 | N09 | H18 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N09 | C08 | C10 | C12 | 116.4° | 120.0° |
| N09 | C08 | C10 | C07 | 111.6° | 120.0° |
| N09 | C08 | C10 | C11 | 160.8° | 178.6° |
| N09 | C08 | C12 | C07 | 116.3° | 119.9° |
| N09 | C08 | C07 | C06 | 161.0° | 178.6° |
| N09 | C08 | C10 | H3 | 40.1° | 58.7° |
| N09 | C08 | C10 | H4 | 78.5° | 61.4° |
| N09 | C08 | C12 | H5 | 180.0° | 60.0° |
| N09 | C08 | C12 | H6 | 60.0° | 60.0° |
| N09 | C08 | C12 | H7 | 60.0° | 180.0° |
| N09 | C08 | C07 | H10 | 78.5° | 61.4° |
| N09 | C08 | C07 | H11 | 40.5° | 58.7° |
| C08 | N09 | H17 | H18 | 120.0° | 123.9° |
| C08 | C10 | C11 | H3 | 120.7° | 119.9° |
| C08 | C10 | C11 | H4 | 120.7° | 120.0° |
| C10 | C08 | C12 | C07 | 128.4° | 120.1° |
| C08 | C10 | C11 | N05 | 55.5° | 54.7° |
| C10 | C08 | C07 | C06 | 49.0° | 61.4° |
| C08 | C10 | C11 | H1 | 175.8° | 174.4° |
| C08 | C10 | C11 | H2 | 64.7° | 65.2° |
| C08 | C10 | H3 | H4 | 117.9° | 120.1° |
| C10 | C08 | C12 | H5 | 64.7° | 60.0° |
| C10 | C08 | C12 | H6 | 55.3° | 180.0° |
| C10 | C08 | C12 | H7 | 175.3° | 60.0° |
| C10 | C08 | C07 | H10 | 169.5° | 58.6° |
| C10 | C08 | C07 | H11 | 71.5° | 178.7° |
| C10 | C08 | N09 | H17 | 180.0° | 180.0° |
| C10 | C08 | N09 | H18 | 60.0° | 56.1° |
| C11 | C10 | C08 | C12 | 82.8° | 58.6° |
| C11 | C10 | C08 | C07 | 49.2° | 61.4° |
| C10 | C11 | N05 | H1 | 120.3° | 119.8° |
| C10 | C11 | N05 | H2 | 120.3° | 120.0° |
| C10 | C11 | N05 | C04 | 117.4° | 126.4° |
| C10 | C11 | N05 | C06 | 58.9° | 53.6° |
| C10 | C11 | H1 | H2 | 119.2° | 120.5° |
| C11 | C10 | H3 | H4 | 117.9° | 120.1° |
| C12 | C08 | C07 | C06 | 81.4° | 58.7° |
| C12 | C08 | C10 | H3 | 156.5° | 61.3° |
| C12 | C08 | C10 | H4 | 37.8° | 178.6° |
| C08 | C12 | H5 | H6 | 120.0° | 120.0° |
| C08 | C12 | H5 | H7 | 120.0° | 120.0° |
| C08 | C12 | H6 | H7 | 120.0° | 120.0° |
| C12 | C08 | C07 | H10 | 39.1° | 178.6° |
| C12 | C08 | C07 | H11 | 158.1° | 61.3° |
| C12 | C08 | N09 | H17 | 59.1° | 60.0° |
| C12 | C08 | N09 | H18 | 60.9° | 63.9° |
| C08 | C07 | C06 | H10 | 120.5° | 120.0° |
| C08 | C07 | C06 | H11 | 120.5° | 120.0° |
| C08 | C07 | C06 | N05 | 56.4° | 54.6° |
| C07 | C08 | C10 | H3 | 71.5° | 178.7° |
| C07 | C08 | C10 | H4 | 169.8° | 58.6° |
| C07 | C08 | C12 | H5 | 63.7° | 179.9° |
| C07 | C08 | C12 | H6 | 176.3° | 59.9° |
| C07 | C08 | C12 | H7 | 56.3° | 60.1° |
| C08 | C07 | C06 | H8 | 64.0° | 65.2° |
| C08 | C07 | C06 | H9 | 176.7° | 174.6° |
| C08 | C07 | H10 | H11 | 118.5° | 120.2° |
| C07 | C08 | N09 | H17 | 64.9° | 59.9° |
| C07 | C08 | N09 | H18 | 175.1° | 176.2° |
| C11 | N05 | C06 | C07 | 59.9° | 53.6° |
| C11 | N05 | C04 | N03 | 10.2° | 174.5° |
| C11 | N05 | C04 | C06 | 175.7° | 180.0° |
| C11 | N05 | C04 | N13 | 168.2° | 5.6° |
| N05 | C11 | H1 | H2 | 119.2° | 120.2° |
| N05 | C11 | C10 | H3 | 65.1° | 174.6° |
| N05 | C11 | C10 | H4 | 176.2° | 65.4° |
| C11 | N05 | C06 | H8 | 60.4° | 66.2° |
| C11 | N05 | C06 | H9 | 179.7° | 173.4° |
| O01 | C02 | N03 | C15 | 179.9° | 180.0° |
| O01 | C02 | N03 | C04 | 179.5° | 179.8° |
| O01 | C02 | C15 | C16 | 0.1° | 0.1° |
| O01 | C02 | C15 | C14 | 179.9° | 179.9° |
| O01 | C02 | N03 | H16 | 0.5° | 0.0° |
| C07 | C06 | N05 | C04 | 116.3° | 126.4° |
| C07 | C06 | N05 | H8 | 120.4° | 119.8° |
| C07 | C06 | N05 | H9 | 120.4° | 119.8° |
| C07 | C06 | H8 | H9 | 118.9° | 120.2° |
| C06 | C07 | H10 | H11 | 118.6° | 120.0° |
| C02 | N03 | C04 | H16 | 180.0° | 179.8° |
| C02 | N03 | C04 | N05 | 179.4° | 179.7° |
| C02 | N03 | C04 | N13 | 0.9° | 0.2° |
| N03 | C02 | C15 | C16 | 179.9° | 180.0° |
| N03 | C02 | C15 | C14 | 0.2° | 0.0° |
| C04 | N03 | C02 | C15 | 0.5° | 0.2° |
| N03 | C04 | N05 | N13 | 178.4° | 179.9° |
| N03 | C04 | N05 | C06 | 174.1° | 5.5° |
| N03 | C04 | N13 | C14 | 0.9° | 0.1° |
| C02 | C15 | C16 | C14 | 179.8° | 180.0° |
| C02 | C15 | C16 | C17 | 0.2° | 0.1° |
| C02 | C15 | C14 | N13 | 0.2° | 0.2° |
| C02 | C15 | C16 | N24 | 180.0° | 180.0° |
| C02 | C15 | C14 | N25 | 180.0° | 179.9° |
| C15 | C02 | N03 | H16 | 179.5° | 180.0° |
| N05 | C04 | N13 | C14 | 179.2° | 180.0° |
| C04 | N05 | C11 | H1 | 2.9° | 6.6° |
| C04 | N05 | C11 | H2 | 122.3° | 113.6° |
| C04 | N05 | C06 | H8 | 123.4° | 113.8° |
| C04 | N05 | C06 | H9 | 4.1° | 6.6° |
| N05 | C04 | N03 | H16 | 0.6° | 0.0° |
| C06 | N05 | C04 | N13 | 7.5° | 174.4° |
| C06 | N05 | C11 | H1 | 179.2° | 173.4° |
| C06 | N05 | C11 | H2 | 61.4° | 66.4° |
| N05 | C06 | H8 | H9 | 118.9° | 120.5° |
| N05 | C06 | C07 | H10 | 176.8° | 65.3° |
| N05 | C06 | C07 | H11 | 64.1° | 174.6° |
| C19 | C20 | C21 | H14 | 180.0° | 179.9° |
| C19 | C20 | C21 | CL22 | 180.0° | 180.0° |
| C20 | C19 | C18 | H13 | 180.0° | 180.0° |
| C19 | C20 | C21 | C23 | 0.1° | 0.3° |
| C20 | C19 | C18 | C17 | 0.1° | 0.0° |
| C20 | C19 | C18 | H12 | 179.9° | 180.0° |
| C20 | C21 | CL22 | C23 | 179.9° | 179.7° |
| C21 | C20 | C19 | C18 | 0.1° | 0.0° |
| C20 | C21 | C23 | C17 | 0.0° | 0.6° |
| C21 | C20 | C19 | H13 | 179.9° | 180.0° |
| C20 | C21 | C23 | H15 | 180.0° | 180.0° |
| CL22 | C21 | C23 | C17 | 179.9° | 179.7° |
| CL22 | C21 | C20 | H14 | 0.0° | 0.0° |
| CL22 | C21 | C23 | H15 | 0.1° | 0.3° |
| C19 | C18 | C17 | H12 | 180.0° | 180.0° |
| C19 | C18 | C17 | C23 | 0.0° | 0.2° |
| C19 | C18 | C17 | C16 | 179.8° | 180.0° |
| C18 | C19 | C20 | H14 | 179.9° | 180.0° |
| C04 | N13 | C14 | C15 | 0.5° | 0.3° |
| C04 | N13 | C14 | N25 | 179.7° | 179.9° |
| N13 | C04 | N03 | H16 | 179.1° | 179.9° |
| C21 | C23 | C17 | C18 | 0.0° | 0.5° |
| C21 | C23 | C17 | H15 | 180.0° | 179.4° |
| C21 | C23 | C17 | C16 | 179.8° | 179.7° |
| C23 | C21 | C20 | H14 | 179.9° | 179.7° |
| C18 | C17 | C23 | C16 | 179.8° | 179.8° |
| C18 | C17 | C16 | C15 | 137.1° | 145.0° |
| C18 | C17 | C16 | N24 | 42.7° | 35.0° |
| C17 | C18 | C19 | H13 | 180.0° | 180.0° |
| C18 | C17 | C23 | H15 | 179.9° | 179.9° |
| C23 | C17 | C16 | C15 | 43.2° | 35.3° |
| C23 | C17 | C16 | N24 | 137.0° | 144.8° |
| C23 | C17 | C18 | H12 | 180.0° | 179.7° |
| C15 | C16 | C17 | N24 | 179.8° | 180.0° |
| C16 | C15 | C14 | N13 | 180.0° | 179.8° |
| C16 | C15 | C14 | N25 | 0.2° | 0.0° |
| C15 | C16 | N24 | N25 | 0.2° | 0.0° |
| C14 | C15 | C16 | C17 | 180.0° | 179.9° |
| C15 | C14 | N13 | N25 | 179.8° | 179.8° |
| C14 | C15 | C16 | N24 | 0.2° | 0.0° |
| C15 | C14 | N25 | N24 | 0.0° | 0.0° |
| C15 | C14 | N25 | H19 | 180.0° | 179.9° |
| C17 | C16 | N24 | N25 | 180.0° | 180.0° |
| C16 | C17 | C18 | H12 | 0.2° | 0.0° |
| C16 | C17 | C23 | H15 | 0.2° | 0.3° |
| N13 | C14 | N25 | N24 | 179.8° | 179.8° |
| N13 | C14 | N25 | H19 | 0.2° | 0.1° |
| C16 | N24 | N25 | C14 | 0.1° | 0.0° |
| C16 | N24 | N25 | H19 | 179.8° | 179.9° |
| C14 | N25 | N24 | H19 | 180.0° | 179.9° |
| H1 | C11 | C10 | H3 | 55.1° | 65.7° |
| H1 | C11 | C10 | H4 | 63.5° | 54.4° |
| H2 | C11 | C10 | H3 | 174.6° | 54.7° |
| H2 | C11 | C10 | H4 | 55.9° | 174.8° |
| H5 | C12 | H6 | H7 | 120.0° | 120.0° |
| H8 | C06 | C07 | H10 | 56.5° | 174.8° |
| H8 | C06 | C07 | H11 | 175.5° | 54.8° |
| H9 | C06 | C07 | H10 | 62.8° | 54.6° |
| H9 | C06 | C07 | H11 | 56.3° | 65.4° |
| H12 | C18 | C19 | H13 | 0.0° | 0.0° |
| H13 | C19 | C20 | H14 | 0.1° | 0.1° |
