86B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O16 | C13 | sing | 1.43Å | 1.39Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| N15 | C14 | sing | 1.47Å | 1.46Å | |
| N15 | C17 | sing | 1.47Å | 1.45Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C12 | O11 | sing | 1.43Å | 1.41Å | |
| C17 | C19 | sing | 1.53Å | 1.52Å | |
| O11 | C04 | sing | 1.36Å | 1.41Å | |
| C04 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.40Å | Aromatic |
| C01 | S07 | sing | 1.76Å | 1.82Å | |
| N10 | S07 | sing | 1.66Å | 1.67Å | |
| O09 | S07 | doub | 1.42Å | 1.47Å | |
| S07 | O08 | doub | 1.42Å | 1.45Å | |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| N10 | H5 | sing | 0.97Å | 1.00Å | |
| N10 | H6 | sing | 0.97Å | 1.00Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| N15 | H12 | sing | 1.01Å | 1.00Å | |
| O16 | H14 | sing | 0.97Å | 0.95Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O16 | C13 | C12 | 108.9° | 109.5° |
| O16 | C13 | C14 | 108.8° | 109.5° |
| O16 | C13 | H9 | 111.0° | 109.5° |
| C13 | O16 | H14 | 109.5° | 114.0° |
| C12 | C13 | C14 | 110.0° | 109.5° |
| C13 | C12 | O11 | 106.7° | 109.5° |
| C13 | C12 | H7 | 110.2° | 109.4° |
| C13 | C12 | H8 | 110.2° | 109.5° |
| C12 | C13 | H9 | 109.1° | 109.5° |
| C13 | C14 | N15 | 109.3° | 109.5° |
| C14 | C13 | H9 | 109.1° | 109.5° |
| C13 | C14 | H10 | 109.5° | 109.4° |
| C13 | C14 | H11 | 109.5° | 109.5° |
| C14 | N15 | C17 | 110.6° | 111.0° |
| N15 | C14 | H10 | 109.5° | 109.5° |
| N15 | C14 | H11 | 109.5° | 109.5° |
| C14 | N15 | H12 | 109.2° | 111.0° |
| N15 | C17 | C18 | 109.7° | 109.5° |
| N15 | C17 | C19 | 109.5° | 109.5° |
| C17 | N15 | H12 | 109.2° | 111.0° |
| N15 | C17 | H15 | 109.1° | 109.5° |
| C18 | C17 | C19 | 111.9° | 109.5° |
| C18 | C17 | H15 | 108.2° | 109.5° |
| C17 | C18 | H16 | 109.5° | 109.5° |
| C17 | C18 | H17 | 109.5° | 109.5° |
| C17 | C18 | H18 | 109.5° | 109.5° |
| C12 | O11 | C04 | 115.5° | 117.0° |
| O11 | C12 | H7 | 110.2° | 109.5° |
| O11 | C12 | H8 | 110.2° | 109.5° |
| C19 | C17 | H15 | 108.2° | 109.5° |
| C17 | C19 | H19 | 109.5° | 109.5° |
| C17 | C19 | H20 | 109.5° | 109.5° |
| C17 | C19 | H21 | 109.5° | 109.5° |
| O11 | C04 | C05 | 120.3° | 120.0° |
| O11 | C04 | C03 | 118.8° | 120.0° |
| C05 | C04 | C03 | 120.9° | 119.9° |
| C04 | C05 | C06 | 119.8° | 119.9° |
| C04 | C05 | H3 | 120.1° | 120.0° |
| C04 | C03 | C02 | 119.5° | 119.9° |
| C04 | C03 | H2 | 120.2° | 120.1° |
| C05 | C06 | C01 | 119.2° | 120.1° |
| C06 | C05 | H3 | 120.1° | 120.0° |
| C05 | C06 | H4 | 120.4° | 119.9° |
| C03 | C02 | C01 | 119.7° | 120.1° |
| C03 | C02 | H1 | 120.1° | 120.0° |
| C02 | C03 | H2 | 120.2° | 120.0° |
| C06 | C01 | C02 | 120.8° | 120.1° |
| C06 | C01 | S07 | 119.4° | 119.9° |
| C01 | C06 | H4 | 120.4° | 120.0° |
| C02 | C01 | S07 | 119.8° | 120.0° |
| C01 | C02 | H1 | 120.2° | 119.9° |
| C01 | S07 | N10 | 108.8° | 107.2° |
| C01 | S07 | O09 | 106.8° | 106.4° |
| C01 | S07 | O08 | 107.3° | 106.4° |
| N10 | S07 | O09 | 112.1° | 106.4° |
| N10 | S07 | O08 | 109.9° | 106.4° |
| S07 | N10 | H5 | 109.5° | 120.0° |
| S07 | N10 | H6 | 109.5° | 120.0° |
| O09 | S07 | O08 | 111.7° | 123.1° |
| H5 | N10 | H6 | 109.4° | 119.9° |
| H7 | C12 | H8 | 109.5° | 109.5° |
| H10 | C14 | H11 | 109.4° | 109.5° |
| H16 | C18 | H17 | 109.4° | 109.5° |
| H16 | C18 | H18 | 109.4° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.5° |
| H19 | C19 | H20 | 109.5° | 109.5° |
| H19 | C19 | H21 | 109.5° | 109.4° |
| H20 | C19 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O16 | C13 | C12 | C14 | 119.1° | 120.0° |
| O16 | C13 | C12 | H9 | 121.3° | 120.0° |
| O16 | C13 | C14 | H9 | 121.3° | 120.0° |
| O16 | C13 | C14 | N15 | 52.9° | 60.0° |
| O16 | C13 | C12 | O11 | 64.5° | 65.0° |
| O16 | C13 | C12 | H7 | 55.0° | 55.0° |
| O16 | C13 | C12 | H8 | 175.9° | 175.0° |
| O16 | C13 | C14 | H10 | 67.1° | 60.0° |
| O16 | C13 | C14 | H11 | 172.9° | 180.0° |
| C12 | C13 | C14 | H9 | 119.6° | 120.0° |
| C12 | C13 | C14 | N15 | 172.1° | 180.0° |
| C13 | C12 | O11 | H7 | 119.6° | 120.0° |
| C13 | C12 | O11 | H8 | 119.6° | 120.0° |
| C13 | C12 | O11 | C04 | 179.8° | 180.0° |
| C13 | C12 | H7 | H8 | 121.3° | 120.0° |
| C12 | C13 | C14 | H10 | 52.0° | 60.0° |
| C12 | C13 | C14 | H11 | 68.0° | 60.0° |
| C12 | C13 | O16 | H14 | 180.0° | 60.0° |
| C13 | C14 | N15 | H10 | 120.0° | 119.9° |
| C13 | C14 | N15 | H11 | 120.0° | 120.0° |
| C13 | C14 | N15 | C17 | 171.9° | 180.0° |
| C14 | C13 | C12 | O11 | 54.6° | 175.0° |
| C14 | C13 | C12 | H7 | 174.2° | 65.0° |
| C14 | C13 | C12 | H8 | 65.0° | 55.0° |
| C13 | C14 | H10 | H11 | 120.1° | 120.0° |
| C13 | C14 | N15 | H12 | 51.7° | 56.1° |
| C14 | C13 | O16 | H14 | 60.2° | 60.0° |
| C14 | N15 | C17 | H12 | 120.2° | 123.9° |
| C14 | N15 | C17 | C18 | 160.5° | 85.0° |
| C14 | N15 | C17 | C19 | 76.3° | 155.0° |
| N15 | C14 | C13 | H9 | 68.4° | 60.0° |
| N15 | C14 | H10 | H11 | 120.1° | 120.0° |
| C14 | N15 | C17 | H15 | 42.0° | 35.0° |
| N15 | C17 | C18 | C19 | 121.8° | 120.0° |
| N15 | C17 | C18 | H15 | 119.0° | 120.0° |
| N15 | C17 | C19 | H15 | 118.9° | 120.0° |
| C17 | N15 | C14 | H10 | 68.1° | 60.0° |
| C17 | N15 | C14 | H11 | 51.9° | 60.0° |
| N15 | C17 | C18 | H16 | 180.0° | 180.0° |
| N15 | C17 | C18 | H17 | 60.0° | 60.0° |
| N15 | C17 | C18 | H18 | 60.0° | 60.0° |
| N15 | C17 | C19 | H19 | 180.0° | 60.0° |
| N15 | C17 | C19 | H20 | 60.0° | 180.0° |
| N15 | C17 | C19 | H21 | 60.0° | 60.0° |
| C18 | C17 | C19 | H15 | 119.2° | 120.0° |
| C18 | C17 | N15 | H12 | 40.3° | 38.9° |
| C17 | C18 | H16 | H17 | 120.0° | 120.0° |
| C17 | C18 | H16 | H18 | 120.0° | 120.0° |
| C17 | C18 | H17 | H18 | 120.0° | 120.0° |
| C18 | C17 | C19 | H19 | 58.1° | 180.0° |
| C18 | C17 | C19 | H20 | 61.9° | 60.0° |
| C18 | C17 | C19 | H21 | 178.1° | 60.0° |
| C12 | O11 | C04 | C05 | 1.2° | 180.0° |
| C12 | O11 | C04 | C03 | 178.9° | 0.4° |
| O11 | C12 | H7 | H8 | 121.3° | 120.0° |
| O11 | C12 | C13 | H9 | 174.2° | 55.0° |
| C19 | C17 | N15 | H12 | 163.5° | 81.1° |
| C19 | C17 | C18 | H16 | 58.2° | 60.0° |
| C19 | C17 | C18 | H17 | 178.2° | 180.0° |
| C19 | C17 | C18 | H18 | 61.8° | 60.0° |
| C17 | C19 | H19 | H20 | 120.0° | 120.0° |
| C17 | C19 | H19 | H21 | 120.0° | 120.0° |
| C17 | C19 | H20 | H21 | 120.0° | 120.0° |
| O11 | C04 | C05 | C03 | 179.8° | 179.6° |
| O11 | C04 | C05 | C06 | 179.9° | 180.0° |
| O11 | C04 | C03 | C02 | 179.5° | 179.7° |
| O11 | C04 | C03 | H2 | 0.5° | 0.4° |
| O11 | C04 | C05 | H3 | 0.1° | 0.3° |
| C04 | O11 | C12 | H7 | 60.7° | 60.1° |
| C04 | O11 | C12 | H8 | 60.2° | 60.0° |
| C04 | C05 | C06 | H3 | 180.0° | 179.7° |
| C05 | C04 | C03 | C02 | 0.3° | 0.1° |
| C04 | C05 | C06 | C01 | 0.1° | 0.6° |
| C05 | C04 | C03 | H2 | 179.6° | 180.0° |
| C04 | C05 | C06 | H4 | 179.9° | 180.0° |
| C03 | C04 | C05 | C06 | 0.1° | 0.4° |
| C04 | C03 | C02 | H2 | 180.0° | 180.0° |
| C04 | C03 | C02 | C01 | 1.0° | 0.0° |
| C04 | C03 | C02 | H1 | 179.0° | 180.0° |
| C03 | C04 | C05 | H3 | 179.9° | 179.9° |
| C05 | C06 | C01 | H4 | 180.0° | 179.4° |
| C05 | C06 | C01 | C02 | 0.8° | 0.6° |
| C05 | C06 | C01 | S07 | 179.9° | 179.7° |
| C03 | C02 | C01 | C06 | 1.2° | 0.3° |
| C03 | C02 | C01 | H1 | 180.0° | 180.0° |
| C03 | C02 | C01 | S07 | 179.7° | 180.0° |
| C06 | C01 | C02 | S07 | 179.1° | 179.7° |
| C06 | C01 | S07 | N10 | 45.1° | 90.3° |
| C06 | C01 | S07 | O09 | 166.3° | 156.1° |
| C06 | C01 | S07 | O08 | 73.8° | 23.3° |
| C06 | C01 | C02 | H1 | 178.8° | 179.7° |
| C01 | C06 | C05 | H3 | 179.9° | 179.7° |
| C02 | C01 | S07 | N10 | 135.8° | 90.0° |
| C02 | C01 | S07 | O09 | 14.6° | 23.6° |
| C02 | C01 | S07 | O08 | 105.3° | 156.5° |
| C01 | C02 | C03 | H2 | 179.0° | 180.0° |
| C02 | C01 | C06 | H4 | 179.2° | 180.0° |
| C01 | S07 | N10 | O09 | 117.9° | 113.6° |
| C01 | S07 | N10 | O08 | 117.2° | 113.6° |
| C01 | S07 | O09 | O08 | 117.1° | 123.0° |
| S07 | C01 | C02 | H1 | 0.3° | 0.0° |
| S07 | C01 | C06 | H4 | 0.1° | 0.3° |
| C01 | S07 | N10 | H5 | 180.0° | 150.0° |
| C01 | S07 | N10 | H6 | 60.0° | 30.0° |
| N10 | S07 | O09 | O08 | 123.8° | 122.9° |
| S07 | N10 | H5 | H6 | 120.0° | 180.0° |
| O09 | S07 | N10 | H5 | 62.1° | 96.5° |
| O09 | S07 | N10 | H6 | 57.9° | 83.5° |
| O08 | S07 | N10 | H5 | 62.8° | 36.4° |
| O08 | S07 | N10 | H6 | 177.2° | 143.6° |
| H1 | C02 | C03 | H2 | 1.0° | 0.0° |
| H3 | C05 | C06 | H4 | 0.1° | 0.3° |
| H7 | C12 | C13 | H9 | 66.2° | 175.0° |
| H8 | C12 | C13 | H9 | 54.6° | 65.0° |
| H9 | C13 | C14 | H10 | 171.6° | 180.0° |
| H9 | C13 | C14 | H11 | 51.6° | 60.0° |
| H9 | C13 | O16 | H14 | 59.9° | 180.0° |
| H10 | C14 | N15 | H12 | 171.7° | 176.0° |
| H11 | C14 | N15 | H12 | 68.3° | 63.9° |
| H12 | N15 | C17 | H15 | 78.1° | 158.9° |
| H15 | C17 | C18 | H16 | 61.0° | 60.0° |
| H15 | C17 | C18 | H17 | 59.0° | 60.0° |
| H15 | C17 | C18 | H18 | 179.0° | 180.0° |
| H15 | C17 | C19 | H19 | 61.1° | 60.0° |
| H15 | C17 | C19 | H20 | 178.9° | 60.0° |
| H15 | C17 | C19 | H21 | 58.9° | 180.0° |
| H16 | C18 | H17 | H18 | 119.9° | 120.0° |
| H19 | C19 | H20 | H21 | 120.0° | 120.0° |
