XB2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C04 | sing | 1.53Å | 1.54Å | |
| C05 | C04 | sing | 1.53Å | 1.55Å | |
| O01 | C02 | doub | 1.22Å | 1.47Å | |
| C04 | N03 | sing | 1.47Å | 1.49Å | |
| C02 | N03 | sing | 1.35Å | 1.32Å | |
| C02 | N19 | sing | 1.34Å | 1.36Å | |
| N03 | C07 | sing | 1.35Å | 1.36Å | |
| N19 | C09 | sing | 1.37Å | 1.39Å | |
| O20 | C07 | doub | 1.22Å | 1.40Å | |
| C07 | C08 | sing | 1.40Å | 1.45Å | |
| C09 | C08 | doub | 1.37Å | 1.37Å | |
| C09 | N10 | sing | 1.37Å | 1.46Å | |
| N10 | C11 | sing | 1.47Å | 1.45Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C11 | C18 | sing | 1.53Å | 1.50Å | |
| C17 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.46Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.46Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C04 | H1 | sing | 1.09Å | 1.10Å | |
| C05 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.08Å | 1.08Å | |
| N10 | H9 | sing | 0.97Å | 1.00Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| N19 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C04 | C05 | 112.4° | 109.5° |
| C06 | C04 | N03 | 107.9° | 109.4° |
| C06 | C04 | H1 | 106.8° | 109.5° |
| C04 | C06 | H5 | 109.5° | 109.5° |
| C04 | C06 | H6 | 109.5° | 109.5° |
| C04 | C06 | H7 | 109.5° | 109.5° |
| C05 | C04 | N03 | 115.4° | 109.5° |
| C05 | C04 | H1 | 106.6° | 109.5° |
| C04 | C05 | H2 | 109.5° | 109.5° |
| C04 | C05 | H3 | 109.5° | 109.5° |
| C04 | C05 | H4 | 109.4° | 109.5° |
| O01 | C02 | N03 | 120.0° | 119.5° |
| O01 | C02 | N19 | 118.9° | 119.5° |
| C04 | N03 | C02 | 121.3° | 119.7° |
| C04 | N03 | C07 | 118.0° | 119.7° |
| N03 | C04 | H1 | 107.3° | 109.5° |
| N03 | C02 | N19 | 121.0° | 121.0° |
| C02 | N03 | C07 | 120.7° | 120.5° |
| C02 | N19 | C09 | 121.2° | 120.4° |
| C02 | N19 | H19 | 119.4° | 119.8° |
| N03 | C07 | O20 | 118.5° | 120.2° |
| N03 | C07 | C08 | 120.6° | 119.6° |
| N19 | C09 | C08 | 119.8° | 119.4° |
| N19 | C09 | N10 | 117.8° | 120.3° |
| C09 | N19 | H19 | 119.4° | 119.8° |
| O20 | C07 | C08 | 120.9° | 120.2° |
| C07 | C08 | C09 | 116.6° | 119.1° |
| C07 | C08 | H8 | 121.7° | 120.4° |
| C08 | C09 | N10 | 122.4° | 120.3° |
| C09 | C08 | H8 | 121.7° | 120.5° |
| C09 | N10 | C11 | 121.1° | 120.0° |
| C09 | N10 | H9 | 106.5° | 120.0° |
| N10 | C11 | C12 | 110.7° | 109.5° |
| N10 | C11 | C18 | 109.3° | 109.5° |
| C11 | N10 | H9 | 106.5° | 120.0° |
| N10 | C11 | H10 | 109.3° | 109.4° |
| C12 | C11 | C18 | 110.5° | 109.5° |
| C11 | C12 | C17 | 120.9° | 119.9° |
| C11 | C12 | C13 | 119.1° | 120.0° |
| C12 | C11 | H10 | 108.4° | 109.4° |
| C18 | C11 | H10 | 108.7° | 109.4° |
| C11 | C18 | H16 | 109.5° | 109.4° |
| C11 | C18 | H17 | 109.5° | 109.5° |
| C11 | C18 | H18 | 109.5° | 109.5° |
| C12 | C17 | C16 | 119.9° | 120.0° |
| C17 | C12 | C13 | 120.0° | 120.1° |
| C12 | C17 | H15 | 120.1° | 120.1° |
| C17 | C16 | C15 | 120.2° | 120.0° |
| C17 | C16 | H14 | 119.9° | 120.0° |
| C16 | C17 | H15 | 120.0° | 119.9° |
| C12 | C13 | C14 | 119.8° | 120.0° |
| C12 | C13 | H11 | 120.1° | 120.0° |
| C16 | C15 | C14 | 119.7° | 120.0° |
| C16 | C15 | H13 | 120.2° | 120.0° |
| C15 | C16 | H14 | 119.9° | 120.0° |
| C13 | C14 | C15 | 120.4° | 120.0° |
| C14 | C13 | H11 | 120.1° | 120.0° |
| C13 | C14 | H12 | 119.8° | 120.0° |
| C15 | C14 | H12 | 119.8° | 120.0° |
| C14 | C15 | H13 | 120.2° | 120.0° |
| H2 | C05 | H3 | 109.5° | 109.5° |
| H2 | C05 | H4 | 109.5° | 109.4° |
| H3 | C05 | H4 | 109.5° | 109.5° |
| H5 | C06 | H6 | 109.5° | 109.5° |
| H5 | C06 | H7 | 109.4° | 109.4° |
| H6 | C06 | H7 | 109.4° | 109.5° |
| H16 | C18 | H17 | 109.5° | 109.5° |
| H16 | C18 | H18 | 109.5° | 109.4° |
| H17 | C18 | H18 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C04 | C05 | N03 | 124.3° | 120.0° |
| C06 | C04 | C05 | H1 | 116.6° | 120.0° |
| C06 | C04 | N03 | H1 | 114.7° | 120.0° |
| C06 | C04 | N03 | C02 | 70.2° | 120.0° |
| C06 | C04 | N03 | C07 | 107.1° | 60.0° |
| C06 | C04 | C05 | H2 | 180.0° | 60.0° |
| C06 | C04 | C05 | H3 | 60.0° | 60.0° |
| C06 | C04 | C05 | H4 | 60.0° | 180.0° |
| C04 | C06 | H5 | H6 | 120.0° | 120.0° |
| C04 | C06 | H5 | H7 | 120.0° | 120.0° |
| C04 | C06 | H6 | H7 | 120.0° | 120.0° |
| C05 | C04 | N03 | H1 | 118.7° | 120.0° |
| C05 | C04 | N03 | C02 | 56.4° | 120.0° |
| C05 | C04 | N03 | C07 | 126.3° | 59.9° |
| C04 | C05 | H2 | H3 | 120.0° | 120.0° |
| C04 | C05 | H2 | H4 | 120.0° | 120.0° |
| C04 | C05 | H3 | H4 | 120.0° | 120.0° |
| C05 | C04 | C06 | H5 | 180.0° | 180.0° |
| C05 | C04 | C06 | H6 | 60.0° | 60.0° |
| C05 | C04 | C06 | H7 | 60.0° | 60.0° |
| O01 | C02 | N03 | C04 | 3.2° | 0.1° |
| O01 | C02 | N03 | N19 | 176.1° | 179.8° |
| O01 | C02 | N03 | C07 | 179.6° | 180.0° |
| O01 | C02 | N19 | C09 | 179.5° | 179.7° |
| O01 | C02 | N19 | H19 | 0.5° | 0.1° |
| C04 | N03 | C02 | C07 | 177.2° | 179.9° |
| C04 | N03 | C02 | N19 | 179.3° | 179.8° |
| C04 | N03 | C07 | O20 | 1.9° | 0.1° |
| C04 | N03 | C07 | C08 | 179.4° | 180.0° |
| N03 | C04 | C05 | H2 | 55.7° | 60.0° |
| N03 | C04 | C05 | H3 | 64.4° | 180.0° |
| N03 | C04 | C05 | H4 | 175.7° | 60.0° |
| N03 | C04 | C06 | H5 | 51.6° | 60.0° |
| N03 | C04 | C06 | H6 | 171.7° | 180.0° |
| N03 | C04 | C06 | H7 | 68.4° | 60.0° |
| N03 | C02 | N19 | C09 | 3.4° | 0.4° |
| C02 | N03 | C07 | O20 | 179.2° | 180.0° |
| C02 | N03 | C07 | C08 | 2.1° | 0.0° |
| C02 | N03 | C04 | H1 | 175.1° | 0.0° |
| N03 | C02 | N19 | H19 | 176.7° | 179.7° |
| N19 | C02 | N03 | C07 | 3.5° | 0.2° |
| C02 | N19 | C09 | H19 | 180.0° | 179.9° |
| C02 | N19 | C09 | C08 | 1.8° | 0.5° |
| C02 | N19 | C09 | N10 | 175.1° | 179.8° |
| N03 | C07 | O20 | C08 | 178.7° | 180.0° |
| N03 | C07 | C08 | C09 | 0.6° | 0.0° |
| C07 | N03 | C04 | H1 | 7.6° | 180.0° |
| N03 | C07 | C08 | H8 | 179.4° | 180.0° |
| N19 | C09 | C08 | C07 | 0.5° | 0.3° |
| N19 | C09 | C08 | N10 | 176.8° | 179.7° |
| N19 | C09 | N10 | C11 | 170.8° | 0.3° |
| N19 | C09 | C08 | H8 | 179.5° | 179.8° |
| N19 | C09 | N10 | H9 | 67.6° | 179.8° |
| O20 | C07 | C08 | C09 | 179.2° | 179.9° |
| O20 | C07 | C08 | H8 | 0.7° | 0.0° |
| C07 | C08 | C09 | H8 | 180.0° | 179.9° |
| C07 | C08 | C09 | N10 | 176.3° | 180.0° |
| C08 | C09 | N10 | C11 | 12.4° | 180.0° |
| C08 | C09 | N10 | H9 | 109.2° | 0.1° |
| C08 | C09 | N19 | H19 | 178.2° | 179.6° |
| C09 | N10 | C11 | H9 | 121.6° | 179.9° |
| C09 | N10 | C11 | C12 | 82.1° | 155.0° |
| C09 | N10 | C11 | C18 | 155.9° | 84.9° |
| N10 | C09 | C08 | H8 | 3.7° | 0.1° |
| C09 | N10 | C11 | H10 | 37.1° | 35.0° |
| N10 | C09 | N19 | H19 | 4.9° | 0.1° |
| N10 | C11 | C12 | C18 | 121.2° | 120.1° |
| N10 | C11 | C12 | H10 | 119.8° | 120.0° |
| N10 | C11 | C18 | H10 | 119.2° | 119.9° |
| N10 | C11 | C12 | C17 | 25.4° | 40.3° |
| N10 | C11 | C12 | C13 | 155.5° | 140.0° |
| N10 | C11 | C18 | H16 | 180.0° | 60.0° |
| N10 | C11 | C18 | H17 | 60.0° | 180.0° |
| N10 | C11 | C18 | H18 | 60.0° | 59.9° |
| C12 | C11 | C18 | H10 | 118.8° | 120.0° |
| C11 | C12 | C17 | C13 | 179.1° | 179.7° |
| C11 | C12 | C17 | C16 | 176.9° | 179.7° |
| C11 | C12 | C13 | C14 | 177.6° | 180.0° |
| C12 | C11 | N10 | H9 | 156.2° | 25.1° |
| C11 | C12 | C13 | H11 | 2.4° | 0.0° |
| C11 | C12 | C17 | H15 | 3.1° | 0.0° |
| C12 | C11 | C18 | H16 | 57.9° | 60.1° |
| C12 | C11 | C18 | H17 | 178.0° | 59.9° |
| C12 | C11 | C18 | H18 | 62.1° | 180.0° |
| C18 | C11 | C12 | C17 | 95.8° | 79.8° |
| C18 | C11 | C12 | C13 | 83.3° | 99.9° |
| C18 | C11 | N10 | H9 | 34.3° | 95.0° |
| C11 | C18 | H16 | H17 | 120.0° | 120.0° |
| C11 | C18 | H16 | H18 | 120.0° | 120.0° |
| C11 | C18 | H17 | H18 | 120.0° | 120.1° |
| C12 | C17 | C16 | H15 | 180.0° | 179.7° |
| C12 | C17 | C16 | C15 | 2.5° | 0.5° |
| C17 | C12 | C13 | C14 | 1.5° | 0.3° |
| C17 | C12 | C11 | H10 | 145.3° | 160.3° |
| C17 | C12 | C13 | H11 | 178.5° | 179.7° |
| C12 | C17 | C16 | H14 | 177.5° | 179.7° |
| C16 | C17 | C12 | C13 | 2.2° | 0.6° |
| C17 | C16 | C15 | H14 | 180.0° | 179.8° |
| C17 | C16 | C15 | C14 | 2.1° | 0.2° |
| C17 | C16 | C15 | H13 | 177.9° | 179.7° |
| C12 | C13 | C14 | H11 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 1.1° | 0.0° |
| C13 | C12 | C11 | H10 | 35.6° | 20.0° |
| C12 | C13 | C14 | H12 | 178.9° | 180.0° |
| C13 | C12 | C17 | H15 | 177.8° | 179.7° |
| C16 | C15 | C14 | C13 | 1.4° | 0.0° |
| C16 | C15 | C14 | H13 | 180.0° | 180.0° |
| C16 | C15 | C14 | H12 | 178.6° | 180.0° |
| C15 | C16 | C17 | H15 | 177.5° | 179.7° |
| C13 | C14 | C15 | H12 | 180.0° | 180.0° |
| C13 | C14 | C15 | H13 | 178.6° | 180.0° |
| C15 | C14 | C13 | H11 | 178.9° | 180.0° |
| C14 | C15 | C16 | H14 | 177.9° | 180.0° |
| H1 | C04 | C05 | H2 | 63.3° | 180.0° |
| H1 | C04 | C05 | H3 | 176.6° | 60.0° |
| H1 | C04 | C05 | H4 | 56.7° | 60.0° |
| H1 | C04 | C06 | H5 | 63.4° | 60.0° |
| H1 | C04 | C06 | H6 | 56.6° | 60.0° |
| H1 | C04 | C06 | H7 | 176.6° | NaN° |
| H2 | C05 | H3 | H4 | 120.0° | 120.0° |
| H5 | C06 | H6 | H7 | 120.0° | 120.0° |
| H9 | N10 | C11 | H10 | 84.5° | 145.0° |
| H10 | C11 | C18 | H16 | 60.8° | 179.9° |
| H10 | C11 | C18 | H17 | 59.2° | 60.0° |
| H10 | C11 | C18 | H18 | 179.1° | 60.1° |
| H11 | C13 | C14 | H12 | 1.1° | 0.1° |
| H12 | C14 | C15 | H13 | 1.4° | 0.0° |
| H13 | C15 | C16 | H14 | 2.1° | 0.0° |
| H14 | C16 | C17 | H15 | 2.5° | 0.0° |
| H16 | C18 | H17 | H18 | 120.0° | 119.9° |
