0VB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O31 | C22 | sing | 1.43Å | 1.43Å | |
| O31 | C12 | sing | 1.36Å | 1.43Å | |
| C03 | C12 | doub | 1.39Å | 1.53Å | Aromatic |
| C03 | C01 | sing | 1.38Å | 1.54Å | Aromatic |
| C12 | C04 | sing | 1.39Å | 1.53Å | Aromatic |
| C01 | C07 | doub | 1.39Å | 1.53Å | Aromatic |
| C04 | C02 | doub | 1.38Å | 1.52Å | Aromatic |
| C21 | C17 | sing | 1.51Å | 1.53Å | |
| C07 | C02 | sing | 1.39Å | 1.52Å | Aromatic |
| C07 | C14 | sing | 1.48Å | 1.51Å | |
| O30 | C17 | doub | 1.21Å | 1.43Å | |
| N24 | C14 | doub | 1.30Å | 1.49Å | Aromatic |
| N24 | S32 | sing | 1.69Å | 1.64Å | Aromatic |
| CL1 | C13 | sing | 1.74Å | 1.77Å | |
| C17 | N27 | sing | 1.35Å | 1.48Å | |
| C14 | C08 | sing | 1.45Å | 1.49Å | Aromatic |
| S32 | C15 | sing | 1.72Å | 1.78Å | Aromatic |
| N27 | C11 | sing | 1.40Å | 1.47Å | |
| C13 | C11 | doub | 1.39Å | 1.52Å | Aromatic |
| C13 | C06 | sing | 1.38Å | 1.52Å | Aromatic |
| C08 | C15 | doub | 1.38Å | 1.51Å | Aromatic |
| C08 | C16 | sing | 1.47Å | 1.49Å | |
| O29 | C16 | doub | 1.22Å | 1.43Å | |
| C11 | C10 | sing | 1.39Å | 1.53Å | Aromatic |
| C15 | C20 | sing | 1.51Å | 1.53Å | |
| C06 | C09 | doub | 1.38Å | 1.52Å | Aromatic |
| C16 | N25 | sing | 1.35Å | 1.47Å | |
| C10 | C19 | sing | 1.51Å | 1.53Å | |
| C10 | C05 | doub | 1.38Å | 1.53Å | Aromatic |
| C09 | C05 | sing | 1.38Å | 1.53Å | Aromatic |
| C09 | C23 | sing | 1.51Å | 1.50Å | |
| N28 | C23 | sing | 1.47Å | 1.47Å | |
| N28 | C18 | sing | 1.37Å | 1.47Å | |
| N25 | C18 | sing | 1.38Å | 1.46Å | |
| C18 | N26 | 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 | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| N25 | H21 | sing | 0.97Å | 1.00Å | |
| N26 | H22 | sing | 0.97Å | 1.00Å | |
| N27 | H23 | sing | 0.97Å | 1.00Å | |
| N28 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | O31 | C12 | 129.5° | 117.0° |
| O31 | C22 | H16 | 109.5° | 109.4° |
| O31 | C22 | H17 | 109.5° | 109.5° |
| O31 | C22 | H18 | 109.5° | 109.5° |
| O31 | C12 | C03 | 128.4° | 119.9° |
| O31 | C12 | C04 | 114.0° | 119.9° |
| C12 | C03 | C01 | 122.3° | 120.0° |
| C03 | C12 | C04 | 117.6° | 120.2° |
| C12 | C03 | H3 | 118.8° | 120.0° |
| C03 | C01 | C07 | 120.6° | 120.0° |
| C03 | C01 | H1 | 119.7° | 120.0° |
| C01 | C03 | H3 | 118.8° | 120.0° |
| C12 | C04 | C02 | 118.5° | 120.1° |
| C12 | C04 | H4 | 120.7° | 120.0° |
| C01 | C07 | C02 | 115.3° | 119.8° |
| C01 | C07 | C14 | 120.2° | 120.1° |
| C07 | C01 | H1 | 119.7° | 120.0° |
| C04 | C02 | C07 | 125.6° | 119.9° |
| C04 | C02 | H2 | 117.2° | 120.0° |
| C02 | C04 | H4 | 120.7° | 120.0° |
| C21 | C17 | O30 | 114.0° | 120.0° |
| C21 | C17 | N27 | 130.4° | 120.0° |
| C17 | C21 | H13 | 109.5° | 109.5° |
| C17 | C21 | H14 | 109.5° | 109.5° |
| C17 | C21 | H15 | 109.5° | 109.4° |
| C02 | C07 | C14 | 124.4° | 120.1° |
| C07 | C02 | H2 | 117.2° | 120.0° |
| C07 | C14 | N24 | 112.6° | 122.2° |
| C07 | C14 | C08 | 138.0° | 122.2° |
| O30 | C17 | N27 | 115.6° | 120.0° |
| C14 | N24 | S32 | 111.9° | 108.4° |
| N24 | C14 | C08 | 109.4° | 115.7° |
| N24 | S32 | C15 | 99.9° | 96.8° |
| CL1 | C13 | C11 | 125.8° | 120.0° |
| CL1 | C13 | C06 | 108.5° | 120.1° |
| C17 | N27 | C11 | 123.0° | 120.0° |
| C17 | N27 | H23 | 118.5° | 120.0° |
| C14 | C08 | C15 | 114.9° | 113.1° |
| C14 | C08 | C16 | 130.2° | 123.4° |
| S32 | C15 | C08 | 104.0° | 106.1° |
| S32 | C15 | C20 | 124.1° | 127.0° |
| N27 | C11 | C13 | 124.8° | 120.1° |
| N27 | C11 | C10 | 120.7° | 120.1° |
| C11 | N27 | H23 | 118.5° | 120.0° |
| C11 | C13 | C06 | 125.6° | 119.9° |
| C13 | C11 | C10 | 114.5° | 119.8° |
| C13 | C06 | C09 | 120.3° | 120.1° |
| C13 | C06 | H6 | 119.8° | 119.9° |
| C15 | C08 | C16 | 114.8° | 123.5° |
| C08 | C15 | C20 | 131.9° | 126.9° |
| C08 | C16 | O29 | 112.2° | 119.9° |
| C08 | C16 | N25 | 123.5° | 120.0° |
| O29 | C16 | N25 | 124.2° | 120.0° |
| C11 | C10 | C19 | 123.3° | 120.0° |
| C11 | C10 | C05 | 119.6° | 120.0° |
| C15 | C20 | H10 | 109.5° | 109.5° |
| C15 | C20 | H11 | 109.5° | 109.5° |
| C15 | C20 | H12 | 109.5° | 109.5° |
| C06 | C09 | C05 | 114.2° | 120.1° |
| C06 | C09 | C23 | 109.6° | 119.9° |
| C09 | C06 | H6 | 119.8° | 120.0° |
| C16 | N25 | C18 | 121.7° | 120.0° |
| C16 | N25 | H21 | 119.2° | 120.1° |
| C19 | C10 | C05 | 117.1° | 120.0° |
| C10 | C19 | H7 | 109.5° | 109.5° |
| C10 | C19 | H8 | 109.5° | 109.5° |
| C10 | C19 | H9 | 109.4° | 109.4° |
| C10 | C05 | C09 | 125.7° | 120.1° |
| C10 | C05 | H5 | 117.1° | 120.0° |
| C05 | C09 | C23 | 136.0° | 119.9° |
| C09 | C05 | H5 | 117.1° | 119.9° |
| C09 | C23 | N28 | 120.6° | 109.4° |
| C09 | C23 | H19 | 106.6° | 109.5° |
| C09 | C23 | H20 | 106.6° | 109.5° |
| C23 | N28 | C18 | 130.0° | 120.0° |
| N28 | C23 | H19 | 106.6° | 109.5° |
| N28 | C23 | H20 | 106.6° | 109.5° |
| C23 | N28 | H24 | 115.0° | 120.0° |
| N28 | C18 | N25 | 114.7° | 120.0° |
| N28 | C18 | N26 | 118.7° | 120.0° |
| C18 | N28 | H24 | 115.0° | 120.0° |
| N25 | C18 | N26 | 126.6° | 120.0° |
| C18 | N25 | H21 | 119.2° | 120.0° |
| C18 | N26 | H22 | 112.0° | 120.0° |
| H7 | C19 | H8 | 109.5° | 109.5° |
| H7 | C19 | H9 | 109.5° | 109.5° |
| H8 | C19 | H9 | 109.5° | 109.4° |
| H10 | C20 | H11 | 109.4° | 109.4° |
| H10 | C20 | H12 | 109.5° | 109.5° |
| H11 | C20 | H12 | 109.4° | 109.4° |
| H13 | C21 | H14 | 109.5° | 109.5° |
| H13 | C21 | H15 | 109.4° | 109.4° |
| H14 | C21 | H15 | 109.5° | 109.5° |
| H16 | C22 | H17 | 109.5° | 109.5° |
| H16 | C22 | H18 | 109.5° | 109.5° |
| H17 | C22 | H18 | 109.5° | 109.5° |
| H19 | C23 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | O31 | C12 | C03 | 172.8° | 180.0° |
| C22 | O31 | C12 | C04 | 6.8° | 0.0° |
| O31 | C22 | H16 | H17 | 120.0° | 120.0° |
| O31 | C22 | H16 | H18 | 120.0° | 120.0° |
| O31 | C22 | H17 | H18 | 120.0° | 120.0° |
| O31 | C12 | C03 | C04 | 179.6° | 180.0° |
| O31 | C12 | C03 | C01 | 179.8° | 180.0° |
| O31 | C12 | C04 | C02 | 180.0° | 179.7° |
| O31 | C12 | C03 | H3 | 0.2° | 0.0° |
| O31 | C12 | C04 | H4 | 0.0° | 0.4° |
| C12 | O31 | C22 | H16 | 180.0° | 60.0° |
| C12 | O31 | C22 | H17 | 60.0° | 60.0° |
| C12 | O31 | C22 | H18 | 60.0° | 180.0° |
| C12 | C03 | C01 | H3 | 180.0° | 179.9° |
| C12 | C03 | C01 | C07 | 1.3° | 0.1° |
| C03 | C12 | C04 | C02 | 0.3° | 0.3° |
| C12 | C03 | C01 | H1 | 178.7° | 179.7° |
| C03 | C12 | C04 | H4 | 179.7° | 179.6° |
| C01 | C03 | C12 | C04 | 0.2° | 0.0° |
| C03 | C01 | C07 | H1 | 180.0° | 179.7° |
| C03 | C01 | C07 | C02 | 2.5° | 0.3° |
| C03 | C01 | C07 | C14 | 178.2° | 179.7° |
| C12 | C04 | C02 | H4 | 180.0° | 179.9° |
| C12 | C04 | C02 | C07 | 1.7° | 0.5° |
| C12 | C04 | C02 | H2 | 178.3° | 180.0° |
| C04 | C12 | C03 | H3 | 179.8° | 179.9° |
| C01 | C07 | C02 | C04 | 2.8° | 0.6° |
| C01 | C07 | C02 | C14 | 175.5° | 180.0° |
| C01 | C07 | C14 | N24 | 48.3° | 35.1° |
| C01 | C07 | C14 | C08 | 132.7° | 145.0° |
| C01 | C07 | C02 | H2 | 177.2° | 180.0° |
| C07 | C01 | C03 | H3 | 178.7° | 180.0° |
| C04 | C02 | C07 | H2 | 180.0° | 179.5° |
| C04 | C02 | C07 | C14 | 178.3° | 179.5° |
| C21 | C17 | O30 | N27 | 179.8° | 180.0° |
| C21 | C17 | N27 | C11 | 179.9° | 176.1° |
| C17 | C21 | H13 | H14 | 120.0° | 120.1° |
| C17 | C21 | H13 | H15 | 120.0° | 119.9° |
| C17 | C21 | H14 | H15 | 120.0° | 120.0° |
| C21 | C17 | N27 | H23 | 0.1° | 3.9° |
| C02 | C07 | C14 | N24 | 136.4° | 145.0° |
| C02 | C07 | C14 | C08 | 42.6° | 35.0° |
| C02 | C07 | C01 | H1 | 177.6° | 180.0° |
| C07 | C02 | C04 | H4 | 178.3° | 179.4° |
| C07 | C14 | N24 | C08 | 179.3° | 180.0° |
| C07 | C14 | N24 | S32 | 179.6° | 179.7° |
| C07 | C14 | C08 | C15 | 179.4° | 180.0° |
| C07 | C14 | C08 | C16 | 0.2° | 0.3° |
| C14 | C07 | C01 | H1 | 1.8° | 0.0° |
| C14 | C07 | C02 | H2 | 1.7° | 0.0° |
| O30 | C17 | N27 | C11 | 0.4° | 3.9° |
| O30 | C17 | C21 | H13 | 0.0° | 180.0° |
| O30 | C17 | C21 | H14 | 120.0° | 59.9° |
| O30 | C17 | C21 | H15 | 120.0° | 60.1° |
| O30 | C17 | N27 | H23 | 179.6° | 176.1° |
| C14 | N24 | S32 | C15 | 0.1° | 0.3° |
| N24 | C14 | C08 | C15 | 0.3° | 0.0° |
| N24 | C14 | C08 | C16 | 179.3° | 179.8° |
| S32 | N24 | C14 | C08 | 0.2° | 0.3° |
| N24 | S32 | C15 | C08 | 0.1° | 0.3° |
| N24 | S32 | C15 | C20 | 179.7° | 179.7° |
| CL1 | C13 | C11 | N27 | 2.5° | 0.0° |
| CL1 | C13 | C11 | C06 | 178.7° | 179.7° |
| CL1 | C13 | C11 | C10 | 180.0° | 180.0° |
| CL1 | C13 | C06 | C09 | 178.0° | 180.0° |
| CL1 | C13 | C06 | H6 | 2.0° | 0.0° |
| C17 | N27 | C11 | H23 | 180.0° | 180.0° |
| C17 | N27 | C11 | C13 | 87.4° | 42.2° |
| C17 | N27 | C11 | C10 | 89.9° | 137.8° |
| N27 | C17 | C21 | H13 | 179.8° | 0.0° |
| N27 | C17 | C21 | H14 | 60.2° | 120.0° |
| N27 | C17 | C21 | H15 | 59.8° | 120.0° |
| C14 | C08 | C15 | S32 | 0.2° | 0.2° |
| C14 | C08 | C15 | C16 | 179.7° | 179.8° |
| C14 | C08 | C16 | O29 | 55.0° | 89.8° |
| C14 | C08 | C15 | C20 | 179.5° | 179.8° |
| C14 | C08 | C16 | N25 | 122.1° | 90.3° |
| S32 | C15 | C08 | C20 | 179.7° | 180.0° |
| S32 | C15 | C08 | C16 | 179.4° | 180.0° |
| S32 | C15 | C20 | H10 | 0.0° | 89.9° |
| S32 | C15 | C20 | H11 | 120.0° | 30.1° |
| S32 | C15 | C20 | H12 | 120.0° | 150.0° |
| N27 | C11 | C13 | C10 | 177.5° | 180.0° |
| N27 | C11 | C13 | C06 | 178.7° | 179.7° |
| N27 | C11 | C10 | C19 | 1.8° | 0.0° |
| N27 | C11 | C10 | C05 | 178.7° | 180.0° |
| C11 | C13 | C06 | C09 | 0.9° | 0.3° |
| C13 | C11 | C10 | C19 | 179.4° | 180.0° |
| C13 | C11 | C10 | C05 | 1.1° | 0.0° |
| C11 | C13 | C06 | H6 | 179.1° | 179.7° |
| C13 | C11 | N27 | H23 | 92.6° | 137.8° |
| C06 | C13 | C11 | C10 | 1.3° | 0.3° |
| C13 | C06 | C09 | H6 | 180.0° | 180.0° |
| C13 | C06 | C09 | C05 | 2.9° | 0.0° |
| C13 | C06 | C09 | C23 | 178.2° | 180.0° |
| C15 | C08 | C16 | O29 | 125.4° | 90.0° |
| C15 | C08 | C16 | N25 | 57.5° | 90.0° |
| C08 | C15 | C20 | H10 | 179.7° | 90.0° |
| C08 | C15 | C20 | H11 | 59.7° | 150.0° |
| C08 | C15 | C20 | H12 | 60.3° | 30.0° |
| C08 | C16 | O29 | N25 | 177.1° | 179.9° |
| C16 | C08 | C15 | C20 | 0.8° | 0.0° |
| C08 | C16 | N25 | C18 | 179.4° | 174.3° |
| C08 | C16 | N25 | H21 | 0.6° | 5.6° |
| O29 | C16 | N25 | C18 | 2.6° | 5.8° |
| O29 | C16 | N25 | H21 | 177.4° | 174.3° |
| C11 | C10 | C19 | C05 | 179.6° | 180.0° |
| C11 | C10 | C05 | C09 | 1.3° | 0.2° |
| C11 | C10 | C05 | H5 | 178.8° | 180.0° |
| C11 | C10 | C19 | H7 | 90.2° | 90.0° |
| C11 | C10 | C19 | H8 | 149.7° | 30.0° |
| C11 | C10 | C19 | H9 | 29.8° | 150.0° |
| C10 | C11 | N27 | H23 | 90.1° | 42.2° |
| C15 | C20 | H10 | H11 | 120.0° | 120.0° |
| C15 | C20 | H10 | H12 | 120.0° | 120.1° |
| C15 | C20 | H11 | H12 | 120.0° | 120.0° |
| C06 | C09 | C05 | C10 | 3.2° | 0.2° |
| C06 | C09 | C05 | C23 | 173.6° | 180.0° |
| C06 | C09 | C23 | N28 | 87.4° | 90.0° |
| C06 | C09 | C05 | H5 | 176.8° | 180.0° |
| C06 | C09 | C23 | H19 | 34.1° | 150.0° |
| C06 | C09 | C23 | H20 | 151.0° | 30.0° |
| C16 | N25 | C18 | N28 | 0.6° | 6.4° |
| C16 | N25 | C18 | H21 | 180.0° | 179.9° |
| C16 | N25 | C18 | N26 | 178.4° | 173.6° |
| C19 | C10 | C05 | C09 | 178.3° | 179.8° |
| C19 | C10 | C05 | H5 | 1.6° | 0.0° |
| C10 | C19 | H7 | H8 | 120.0° | 120.1° |
| C10 | C19 | H7 | H9 | 120.0° | 120.0° |
| C10 | C19 | H8 | H9 | 120.0° | 119.9° |
| C10 | C05 | C09 | H5 | 180.0° | 179.8° |
| C10 | C05 | C09 | C23 | 176.8° | 179.7° |
| C05 | C10 | C19 | H7 | 90.2° | 90.0° |
| C05 | C10 | C19 | H8 | 29.8° | 150.0° |
| C05 | C10 | C19 | H9 | 149.8° | 30.0° |
| C05 | C09 | C23 | N28 | 86.3° | 90.0° |
| C05 | C09 | C06 | H6 | 177.1° | 179.9° |
| C05 | C09 | C23 | H19 | 152.1° | 29.9° |
| C05 | C09 | C23 | H20 | 35.2° | 150.0° |
| C09 | C23 | N28 | H19 | 121.6° | 120.0° |
| C09 | C23 | N28 | H20 | 121.6° | 120.0° |
| C09 | C23 | N28 | C18 | 101.8° | 180.0° |
| C23 | C09 | C05 | H5 | 3.2° | 0.1° |
| C23 | C09 | C06 | H6 | 1.8° | 0.0° |
| C09 | C23 | H19 | H20 | 114.9° | 120.0° |
| C09 | C23 | N28 | H24 | 78.2° | 0.0° |
| C23 | N28 | C18 | H24 | 180.0° | 180.0° |
| C23 | N28 | C18 | N25 | 176.4° | 173.8° |
| C23 | N28 | C18 | N26 | 5.6° | 6.2° |
| N28 | C23 | H19 | H20 | 115.0° | 120.0° |
| N28 | C18 | N25 | N26 | 177.8° | 180.0° |
| C18 | N28 | C23 | H19 | 136.6° | 60.0° |
| C18 | N28 | C23 | H20 | 19.7° | 60.0° |
| N28 | C18 | N25 | H21 | 179.4° | 173.6° |
| N28 | C18 | N26 | H22 | 177.7° | 175.0° |
| N25 | C18 | N26 | H22 | 0.0° | 5.0° |
| N25 | C18 | N28 | H24 | 3.6° | 6.2° |
| N26 | C18 | N25 | H21 | 1.6° | 6.4° |
| N26 | C18 | N28 | H24 | 174.4° | 173.8° |
| H1 | C01 | C03 | H3 | 1.3° | 0.3° |
| H2 | C02 | C04 | H4 | 1.7° | 0.1° |
| H7 | C19 | H8 | H9 | 120.0° | 120.0° |
| H10 | C20 | H11 | H12 | 120.0° | 120.0° |
| H13 | C21 | H14 | H15 | 120.0° | 120.0° |
| H16 | C22 | H17 | H18 | 120.0° | 120.1° |
| H19 | C23 | N28 | H24 | 43.4° | 120.0° |
| H20 | C23 | N28 | H24 | 160.3° | 120.0° |
