0VA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O27 | C19 | sing | 1.43Å | 1.44Å | |
| O27 | C11 | sing | 1.36Å | 1.43Å | |
| C03 | C11 | doub | 1.39Å | 1.54Å | Aromatic |
| C03 | C01 | sing | 1.38Å | 1.54Å | Aromatic |
| C11 | C04 | sing | 1.39Å | 1.53Å | Aromatic |
| C01 | C07 | doub | 1.39Å | 1.54Å | Aromatic |
| C04 | C02 | doub | 1.38Å | 1.53Å | Aromatic |
| C07 | C02 | sing | 1.39Å | 1.54Å | Aromatic |
| C07 | C14 | sing | 1.48Å | 1.52Å | |
| CL1 | C12 | sing | 1.73Å | 1.78Å | |
| N21 | C14 | doub | 1.30Å | 1.48Å | Aromatic |
| N21 | S28 | sing | 1.69Å | 1.63Å | Aromatic |
| C14 | C08 | sing | 1.45Å | 1.52Å | Aromatic |
| N23 | C10 | sing | 1.40Å | 1.49Å | |
| S28 | C15 | sing | 1.72Å | 1.76Å | Aromatic |
| C12 | C10 | doub | 1.39Å | 1.53Å | Aromatic |
| C12 | C05 | sing | 1.38Å | 1.52Å | Aromatic |
| C08 | C15 | doub | 1.38Å | 1.51Å | Aromatic |
| C08 | C16 | sing | 1.47Å | 1.52Å | |
| C10 | C13 | sing | 1.39Å | 1.52Å | Aromatic |
| C05 | C09 | doub | 1.38Å | 1.52Å | Aromatic |
| O26 | C16 | doub | 1.22Å | 1.43Å | |
| C15 | C18 | sing | 1.51Å | 1.52Å | |
| C16 | N22 | sing | 1.35Å | 1.49Å | |
| C13 | CL2 | sing | 1.74Å | 1.75Å | |
| C13 | C06 | doub | 1.38Å | 1.52Å | Aromatic |
| C09 | C06 | sing | 1.38Å | 1.51Å | Aromatic |
| C09 | C20 | sing | 1.51Å | 1.50Å | |
| N25 | C20 | sing | 1.47Å | 1.46Å | |
| N25 | C17 | sing | 1.37Å | 1.46Å | |
| N22 | C17 | sing | 1.38Å | 1.46Å | |
| C17 | N24 | doub | 1.30Å | 1.48Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| N22 | H15 | sing | 0.97Å | 1.00Å | |
| N23 | H16 | sing | 0.97Å | 1.00Å | |
| N23 | H17 | sing | 0.97Å | 1.00Å | |
| N24 | H18 | sing | 0.97Å | 1.00Å | |
| N25 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | O27 | C11 | 123.8° | 117.0° |
| O27 | C19 | H10 | 109.5° | 109.5° |
| O27 | C19 | H11 | 109.4° | 109.5° |
| O27 | C19 | H12 | 109.5° | 109.5° |
| O27 | C11 | C03 | 117.8° | 120.0° |
| O27 | C11 | C04 | 126.6° | 119.9° |
| C11 | C03 | C01 | 122.4° | 120.1° |
| C03 | C11 | C04 | 115.6° | 120.1° |
| C11 | C03 | H3 | 118.8° | 119.9° |
| C03 | C01 | C07 | 123.7° | 119.9° |
| C03 | C01 | H1 | 118.1° | 120.0° |
| C01 | C03 | H3 | 118.8° | 120.0° |
| C11 | C04 | C02 | 120.2° | 120.0° |
| C11 | C04 | H4 | 119.9° | 120.0° |
| C01 | C07 | C02 | 111.5° | 119.9° |
| C01 | C07 | C14 | 140.4° | 120.1° |
| C07 | C01 | H1 | 118.2° | 120.1° |
| C04 | C02 | C07 | 126.5° | 119.9° |
| C04 | C02 | H2 | 116.7° | 120.0° |
| C02 | C04 | H4 | 119.9° | 119.9° |
| C02 | C07 | C14 | 108.0° | 120.1° |
| C07 | C02 | H2 | 116.7° | 120.1° |
| C07 | C14 | N21 | 112.5° | 122.2° |
| C07 | C14 | C08 | 141.9° | 122.2° |
| CL1 | C12 | C10 | 121.4° | 120.1° |
| CL1 | C12 | C05 | 116.0° | 120.1° |
| C14 | N21 | S28 | 115.9° | 108.3° |
| N21 | C14 | C08 | 105.1° | 115.7° |
| N21 | S28 | C15 | 98.3° | 96.8° |
| C14 | C08 | C15 | 116.0° | 113.0° |
| C14 | C08 | C16 | 129.4° | 123.5° |
| N23 | C10 | C12 | 124.2° | 120.0° |
| N23 | C10 | C13 | 123.0° | 120.1° |
| C10 | N23 | H16 | 109.5° | 120.0° |
| C10 | N23 | H17 | 109.5° | 120.0° |
| S28 | C15 | C08 | 104.5° | 106.1° |
| S28 | C15 | C18 | 124.5° | 127.0° |
| C10 | C12 | C05 | 122.5° | 119.9° |
| C12 | C10 | C13 | 112.8° | 119.9° |
| C12 | C05 | C09 | 122.5° | 120.1° |
| C12 | C05 | H5 | 118.7° | 119.9° |
| C15 | C08 | C16 | 114.0° | 123.5° |
| C08 | C15 | C18 | 130.9° | 126.9° |
| C08 | C16 | O26 | 112.1° | 120.0° |
| C08 | C16 | N22 | 134.8° | 120.0° |
| C10 | C13 | CL2 | 117.8° | 120.1° |
| C10 | C13 | C06 | 126.2° | 119.9° |
| C05 | C09 | C06 | 116.8° | 120.2° |
| C05 | C09 | C20 | 113.0° | 119.9° |
| C09 | C05 | H5 | 118.7° | 120.0° |
| O26 | C16 | N22 | 112.8° | 120.0° |
| C15 | C18 | H7 | 109.5° | 109.5° |
| C15 | C18 | H8 | 109.5° | 109.5° |
| C15 | C18 | H9 | 109.5° | 109.5° |
| C16 | N22 | C17 | 117.2° | 120.0° |
| C16 | N22 | H15 | 121.4° | 120.0° |
| CL2 | C13 | C06 | 116.1° | 120.0° |
| C13 | C06 | C09 | 119.3° | 120.1° |
| C13 | C06 | H6 | 120.4° | 120.0° |
| C06 | C09 | C20 | 130.2° | 119.9° |
| C09 | C06 | H6 | 120.4° | 120.0° |
| C09 | C20 | N25 | 120.6° | 109.5° |
| C09 | C20 | H13 | 106.6° | 109.5° |
| C09 | C20 | H14 | 106.6° | 109.5° |
| C20 | N25 | C17 | 118.9° | 120.0° |
| N25 | C20 | H13 | 106.6° | 109.5° |
| N25 | C20 | H14 | 106.6° | 109.5° |
| C20 | N25 | H19 | 120.6° | 120.0° |
| N25 | C17 | N22 | 111.3° | 120.0° |
| N25 | C17 | N24 | 120.3° | 120.0° |
| C17 | N25 | H19 | 120.6° | 120.0° |
| N22 | C17 | N24 | 128.5° | 120.0° |
| C17 | N22 | H15 | 121.4° | 120.0° |
| C17 | N24 | H18 | 112.0° | 120.0° |
| H7 | C18 | H8 | 109.4° | 109.4° |
| H7 | C18 | H9 | 109.5° | 109.5° |
| H8 | C18 | H9 | 109.5° | 109.5° |
| H10 | C19 | H11 | 109.5° | 109.5° |
| H10 | C19 | H12 | 109.5° | 109.5° |
| H11 | C19 | H12 | 109.5° | 109.5° |
| H13 | C20 | H14 | 109.5° | 109.5° |
| H16 | N23 | H17 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | O27 | C11 | C03 | 150.8° | 180.0° |
| C19 | O27 | C11 | C04 | 28.9° | 0.0° |
| O27 | C19 | H10 | H11 | 120.0° | 120.0° |
| O27 | C19 | H10 | H12 | 120.0° | 120.0° |
| O27 | C19 | H11 | H12 | 120.0° | 120.0° |
| O27 | C11 | C03 | C04 | 179.7° | 179.9° |
| O27 | C11 | C03 | C01 | 179.6° | 180.0° |
| O27 | C11 | C04 | C02 | 179.7° | 179.7° |
| O27 | C11 | C03 | H3 | 0.4° | 0.0° |
| O27 | C11 | C04 | H4 | 0.3° | 0.3° |
| C11 | O27 | C19 | H10 | 180.0° | 180.0° |
| C11 | O27 | C19 | H11 | 60.0° | 60.0° |
| C11 | O27 | C19 | H12 | 60.0° | 60.0° |
| C11 | C03 | C01 | H3 | 180.0° | 180.0° |
| C11 | C03 | C01 | C07 | 0.9° | 0.0° |
| C03 | C11 | C04 | C02 | 0.1° | 0.2° |
| C11 | C03 | C01 | H1 | 179.1° | 179.7° |
| C03 | C11 | C04 | H4 | 179.9° | 179.7° |
| C01 | C03 | C11 | C04 | 0.1° | 0.0° |
| C03 | C01 | C07 | H1 | 180.0° | 179.7° |
| C03 | C01 | C07 | C02 | 1.4° | 0.3° |
| C03 | C01 | C07 | C14 | 178.5° | 179.7° |
| C11 | C04 | C02 | H4 | 180.0° | 180.0° |
| C11 | C04 | C02 | C07 | 0.6° | 0.5° |
| C11 | C04 | C02 | H2 | 179.3° | 180.0° |
| C04 | C11 | C03 | H3 | 179.9° | 180.0° |
| C01 | C07 | C02 | C04 | 1.3° | 0.6° |
| C01 | C07 | C02 | C14 | 178.0° | 180.0° |
| C01 | C07 | C14 | N21 | 45.1° | 35.0° |
| C01 | C07 | C14 | C08 | 124.5° | 145.0° |
| C01 | C07 | C02 | H2 | 178.6° | 180.0° |
| C07 | C01 | C03 | H3 | 179.1° | 180.0° |
| C04 | C02 | C07 | H2 | 180.0° | 179.4° |
| C04 | C02 | C07 | C14 | 179.3° | 179.4° |
| C02 | C07 | C14 | N21 | 137.8° | 144.9° |
| C02 | C07 | C14 | C08 | 52.6° | 35.0° |
| C02 | C07 | C01 | H1 | 178.5° | 180.0° |
| C07 | C02 | C04 | H4 | 179.4° | 179.4° |
| C07 | C14 | N21 | C08 | 173.4° | 180.0° |
| C07 | C14 | N21 | S28 | 178.4° | 179.7° |
| C07 | C14 | C08 | C15 | 176.3° | 180.0° |
| C07 | C14 | C08 | C16 | 13.1° | 0.2° |
| C14 | C07 | C01 | H1 | 1.5° | 0.0° |
| C14 | C07 | C02 | H2 | 0.6° | 0.0° |
| CL1 | C12 | C10 | N23 | 0.8° | 0.3° |
| CL1 | C12 | C10 | C05 | 178.7° | 179.9° |
| CL1 | C12 | C10 | C13 | 179.9° | 179.5° |
| CL1 | C12 | C05 | C09 | 178.5° | 179.9° |
| CL1 | C12 | C05 | H5 | 1.5° | 0.2° |
| C14 | N21 | S28 | C15 | 2.2° | 0.3° |
| N21 | C14 | C08 | C15 | 6.3° | 0.0° |
| N21 | C14 | C08 | C16 | 176.9° | 179.8° |
| S28 | N21 | C14 | C08 | 5.0° | 0.2° |
| N21 | S28 | C15 | C08 | 1.5° | 0.3° |
| N21 | S28 | C15 | C18 | 178.8° | 179.7° |
| C14 | C08 | C15 | S28 | 4.9° | 0.2° |
| C14 | C08 | C15 | C16 | 172.0° | 179.8° |
| C14 | C08 | C16 | O26 | 71.8° | 89.8° |
| C14 | C08 | C15 | C18 | 178.1° | 179.8° |
| C14 | C08 | C16 | N22 | 102.0° | 90.2° |
| N23 | C10 | C12 | C13 | 179.3° | 179.2° |
| N23 | C10 | C12 | C05 | 179.5° | 179.8° |
| N23 | C10 | C13 | CL2 | 0.7° | 0.7° |
| N23 | C10 | C13 | C06 | 179.3° | 179.9° |
| C10 | N23 | H16 | H17 | 120.0° | 180.0° |
| S28 | C15 | C08 | C18 | 177.1° | 180.0° |
| S28 | C15 | C08 | C16 | 176.9° | 180.0° |
| S28 | C15 | C18 | H7 | 0.0° | 90.0° |
| S28 | C15 | C18 | H8 | 120.0° | 30.0° |
| S28 | C15 | C18 | H9 | 120.0° | 150.0° |
| C10 | C12 | C05 | C09 | 0.3° | 0.0° |
| C12 | C10 | C13 | CL2 | 179.9° | 180.0° |
| C12 | C10 | C13 | C06 | 1.3° | 0.8° |
| C10 | C12 | C05 | H5 | 179.7° | 179.7° |
| C12 | C10 | N23 | H16 | 180.0° | 179.2° |
| C12 | C10 | N23 | H17 | 60.0° | 0.8° |
| C05 | C12 | C10 | C13 | 1.2° | 0.5° |
| C12 | C05 | C09 | H5 | 180.0° | 179.7° |
| C12 | C05 | C09 | C06 | 1.7° | 0.2° |
| C12 | C05 | C09 | C20 | 178.7° | 179.7° |
| C15 | C08 | C16 | O26 | 117.5° | 90.0° |
| C15 | C08 | C16 | N22 | 68.7° | 90.0° |
| C08 | C15 | C18 | H7 | 176.6° | 90.0° |
| C08 | C15 | C18 | H8 | 56.6° | 150.0° |
| C08 | C15 | C18 | H9 | 63.4° | 30.0° |
| C08 | C16 | O26 | N22 | 175.2° | 180.0° |
| C16 | C08 | C15 | C18 | 6.0° | 0.0° |
| C08 | C16 | N22 | C17 | 177.8° | 174.5° |
| C08 | C16 | N22 | H15 | 2.2° | 5.5° |
| C10 | C13 | CL2 | C06 | 178.7° | 179.2° |
| C10 | C13 | C06 | C09 | 0.1° | 0.6° |
| C10 | C13 | C06 | H6 | 180.0° | 179.5° |
| C13 | C10 | N23 | H16 | 0.7° | 0.0° |
| C13 | C10 | N23 | H17 | 120.7° | 180.0° |
| C05 | C09 | C06 | C13 | 1.6° | 0.0° |
| C05 | C09 | C06 | C20 | 176.4° | 180.0° |
| C05 | C09 | C20 | N25 | 84.2° | 90.0° |
| C05 | C09 | C06 | H6 | 178.4° | 180.0° |
| C05 | C09 | C20 | H13 | 37.3° | 150.0° |
| C05 | C09 | C20 | H14 | 154.2° | 30.0° |
| O26 | C16 | N22 | C17 | 4.0° | 5.5° |
| O26 | C16 | N22 | H15 | 175.9° | 174.5° |
| C15 | C18 | H7 | H8 | 120.0° | 120.0° |
| C15 | C18 | H7 | H9 | 120.0° | 120.0° |
| C15 | C18 | H8 | H9 | 120.0° | 120.0° |
| C16 | N22 | C17 | N25 | 1.7° | 5.3° |
| C16 | N22 | C17 | H15 | 180.0° | 180.0° |
| C16 | N22 | C17 | N24 | 178.1° | 174.8° |
| CL2 | C13 | C06 | C09 | 178.6° | 179.8° |
| CL2 | C13 | C06 | H6 | 1.4° | 0.3° |
| C13 | C06 | C09 | H6 | 180.0° | 179.9° |
| C13 | C06 | C09 | C20 | 178.0° | 180.0° |
| C06 | C09 | C20 | N25 | 92.3° | 90.0° |
| C06 | C09 | C05 | H5 | 178.3° | 180.0° |
| C06 | C09 | C20 | H13 | 146.2° | 30.0° |
| C06 | C09 | C20 | H14 | 29.3° | 150.0° |
| C09 | C20 | N25 | H13 | 121.5° | 120.0° |
| C09 | C20 | N25 | H14 | 121.6° | 120.0° |
| C09 | C20 | N25 | C17 | 96.4° | 180.0° |
| C20 | C09 | C05 | H5 | 1.3° | 0.0° |
| C20 | C09 | C06 | H6 | 2.0° | 0.1° |
| C09 | C20 | H13 | H14 | 115.0° | 120.0° |
| C09 | C20 | N25 | H19 | 83.6° | 0.0° |
| C20 | N25 | C17 | H19 | 180.0° | 180.0° |
| C20 | N25 | C17 | N22 | 177.7° | 174.6° |
| C20 | N25 | C17 | N24 | 2.5° | 5.4° |
| N25 | C20 | H13 | H14 | 115.0° | 120.0° |
| N25 | C17 | N22 | N24 | 179.8° | 180.0° |
| C17 | N25 | C20 | H13 | 142.1° | 60.0° |
| C17 | N25 | C20 | H14 | 25.2° | 60.0° |
| N25 | C17 | N22 | H15 | 178.2° | 174.8° |
| N25 | C17 | N24 | H18 | 179.8° | 175.0° |
| N22 | C17 | N24 | H18 | 0.0° | 5.0° |
| N22 | C17 | N25 | H19 | 2.3° | 5.4° |
| N24 | C17 | N22 | H15 | 1.9° | 5.2° |
| N24 | C17 | N25 | H19 | 177.6° | 174.6° |
| H1 | C01 | C03 | H3 | 0.9° | 0.3° |
| H2 | C02 | C04 | H4 | 0.7° | 0.0° |
| H7 | C18 | H8 | H9 | 120.0° | 120.0° |
| H10 | C19 | H11 | H12 | 120.0° | 120.0° |
| H13 | C20 | N25 | H19 | 38.0° | 120.0° |
| H14 | C20 | N25 | H19 | 154.8° | 120.0° |
