51B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C11 | N10 | sing | 1.47Å | 1.48Å | |
| C13 | C08 | sing | 1.53Å | 1.53Å | |
| N10 | C19 | sing | 1.47Å | 1.48Å | |
| N10 | C09 | sing | 1.47Å | 1.46Å | |
| C08 | C09 | sing | 1.53Å | 1.54Å | |
| C08 | C02 | sing | 1.51Å | 1.52Å | |
| C19 | C20 | sing | 1.51Å | 1.52Å | |
| N01 | C02 | doub | 1.32Å | 1.31Å | Aromatic |
| N01 | C06 | sing | 1.33Å | 1.39Å | Aromatic |
| C02 | N03 | sing | 1.32Å | 1.36Å | Aromatic |
| O07 | C06 | sing | 1.36Å | 1.24Å | |
| C06 | C05 | doub | 1.39Å | 1.45Å | Aromatic |
| C20 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | N24 | sing | 1.32Å | 1.34Å | Aromatic |
| N03 | C04 | doub | 1.34Å | 1.37Å | Aromatic |
| C21 | N22 | doub | 1.32Å | 1.34Å | Aromatic |
| C05 | C04 | sing | 1.40Å | 1.36Å | Aromatic |
| C04 | C14 | sing | 1.48Å | 1.46Å | |
| N24 | C23 | doub | 1.32Å | 1.35Å | Aromatic |
| N22 | C23 | sing | 1.33Å | 1.34Å | Aromatic |
| C23 | N26 | sing | 1.38Å | 1.34Å | |
| C14 | S15 | sing | 1.76Å | 1.72Å | Aromatic |
| C14 | C18 | doub | 1.35Å | 1.34Å | Aromatic |
| S15 | C16 | sing | 1.76Å | 1.68Å | Aromatic |
| N26 | C27 | sing | 1.47Å | 1.45Å | |
| C18 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C17 | doub | 1.34Å | 1.34Å | Aromatic |
| C05 | H1 | sing | 1.08Å | 1.08Å | |
| C08 | H3 | sing | 1.09Å | 1.10Å | |
| C09 | H4 | sing | 1.09Å | 1.10Å | |
| C09 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| N26 | H20 | sing | 0.97Å | 1.00Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| O07 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C13 | 110.9° | 109.3° |
| C12 | C11 | N10 | 110.8° | 109.6° |
| C12 | C11 | H7 | 109.1° | 109.5° |
| C12 | C11 | H8 | 109.1° | 109.4° |
| C11 | C12 | H9 | 109.1° | 109.5° |
| C11 | C12 | H10 | 109.1° | 109.5° |
| C12 | C13 | C08 | 111.1° | 109.2° |
| C13 | C12 | H9 | 109.1° | 109.5° |
| C13 | C12 | H10 | 109.1° | 109.4° |
| C12 | C13 | H11 | 109.1° | 109.6° |
| C12 | C13 | H12 | 109.1° | 109.5° |
| C11 | N10 | C19 | 111.5° | 111.0° |
| C11 | N10 | C09 | 109.5° | 111.2° |
| N10 | C11 | H7 | 109.1° | 109.4° |
| N10 | C11 | H8 | 109.1° | 109.5° |
| C13 | C08 | C09 | 109.7° | 109.3° |
| C13 | C08 | C02 | 108.6° | 109.5° |
| C13 | C08 | H3 | 111.5° | 109.5° |
| C08 | C13 | H11 | 109.0° | 109.6° |
| C08 | C13 | H12 | 109.1° | 109.5° |
| C19 | N10 | C09 | 112.8° | 111.1° |
| N10 | C19 | C20 | 117.5° | 109.5° |
| N10 | C19 | H16 | 107.4° | 109.5° |
| N10 | C19 | H17 | 107.4° | 109.5° |
| N10 | C09 | C08 | 111.0° | 109.6° |
| N10 | C09 | H4 | 109.1° | 109.5° |
| N10 | C09 | H5 | 109.1° | 109.5° |
| C09 | C08 | C02 | 103.6° | 109.5° |
| C09 | C08 | H3 | 111.4° | 109.5° |
| C08 | C09 | H4 | 109.1° | 109.5° |
| C08 | C09 | H5 | 109.1° | 109.5° |
| C08 | C02 | N01 | 120.6° | 119.0° |
| C08 | C02 | N03 | 114.3° | 119.0° |
| C02 | C08 | H3 | 111.7° | 109.5° |
| C19 | C20 | C25 | 122.6° | 120.7° |
| C19 | C20 | C21 | 122.1° | 120.7° |
| C20 | C19 | H16 | 107.4° | 109.5° |
| C20 | C19 | H17 | 107.4° | 109.5° |
| C02 | N01 | C06 | 118.9° | 121.0° |
| N01 | C02 | N03 | 124.8° | 122.0° |
| N01 | C06 | O07 | 119.3° | 120.4° |
| N01 | C06 | C05 | 118.1° | 119.0° |
| C02 | N03 | C04 | 118.7° | 120.8° |
| O07 | C06 | C05 | 122.6° | 120.5° |
| C06 | O07 | H2 | 109.5° | 114.0° |
| C06 | C05 | C04 | 118.9° | 118.2° |
| C06 | C05 | H1 | 120.6° | 120.8° |
| C25 | C20 | C21 | 114.4° | 118.6° |
| C20 | C25 | N24 | 124.0° | 119.2° |
| C20 | C25 | H19 | 118.0° | 120.4° |
| C20 | C21 | N22 | 124.3° | 119.2° |
| C20 | C21 | H18 | 117.9° | 120.4° |
| C25 | N24 | C23 | 115.5° | 120.7° |
| N24 | C25 | H19 | 118.0° | 120.4° |
| N03 | C04 | C05 | 120.6° | 118.9° |
| N03 | C04 | C14 | 111.4° | 120.6° |
| C21 | N22 | C23 | 115.3° | 120.7° |
| N22 | C21 | H18 | 117.8° | 120.4° |
| C05 | C04 | C14 | 128.0° | 120.5° |
| C04 | C05 | H1 | 120.5° | 120.9° |
| C04 | C14 | S15 | 122.3° | 125.3° |
| C04 | C14 | C18 | 127.4° | 125.3° |
| N24 | C23 | N22 | 126.2° | 121.5° |
| N24 | C23 | N26 | 117.3° | 119.2° |
| N22 | C23 | N26 | 116.4° | 119.2° |
| C23 | N26 | C27 | 125.2° | 120.0° |
| C23 | N26 | H20 | 105.4° | 120.0° |
| S15 | C14 | C18 | 110.3° | 109.5° |
| C14 | S15 | C16 | 92.4° | 91.0° |
| C14 | C18 | C17 | 112.4° | 114.7° |
| C14 | C18 | H15 | 123.8° | 122.7° |
| S15 | C16 | C17 | 111.1° | 109.8° |
| S15 | C16 | H13 | 124.5° | 125.1° |
| C27 | N26 | H20 | 105.4° | 120.0° |
| N26 | C27 | H21 | 109.5° | 109.5° |
| N26 | C27 | H22 | 109.5° | 109.5° |
| N26 | C27 | H23 | 109.5° | 109.5° |
| C18 | C17 | C16 | 113.8° | 115.0° |
| C18 | C17 | H14 | 123.1° | 122.5° |
| C17 | C18 | H15 | 123.8° | 122.6° |
| C17 | C16 | H13 | 124.4° | 125.1° |
| C16 | C17 | H14 | 123.1° | 122.5° |
| H4 | C09 | H5 | 109.5° | 109.4° |
| H7 | C11 | H8 | 109.5° | 109.4° |
| H9 | C12 | H10 | 109.5° | 109.5° |
| H11 | C13 | H12 | 109.5° | 109.6° |
| H16 | C19 | H17 | 109.5° | 109.4° |
| H21 | C27 | H22 | 109.5° | 109.5° |
| H21 | C27 | H23 | 109.5° | 109.5° |
| H22 | C27 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C13 | H9 | 120.2° | 120.0° |
| C11 | C12 | C13 | H10 | 120.2° | 119.9° |
| C12 | C11 | N10 | H7 | 120.2° | 120.1° |
| C12 | C11 | N10 | H8 | 120.2° | 120.0° |
| C11 | C12 | C13 | C08 | 52.3° | 57.6° |
| C12 | C11 | N10 | C19 | 173.0° | 174.1° |
| C12 | C11 | N10 | C09 | 61.5° | 61.7° |
| C12 | C11 | H7 | H8 | 119.4° | 120.0° |
| C11 | C12 | H9 | H10 | 119.3° | 120.1° |
| C11 | C12 | C13 | H11 | 67.9° | 177.6° |
| C11 | C12 | C13 | H12 | 172.6° | 62.2° |
| C13 | C12 | C11 | N10 | 56.6° | 59.2° |
| C12 | C13 | C08 | H11 | 120.2° | 120.0° |
| C12 | C13 | C08 | H12 | 120.3° | 119.8° |
| C12 | C13 | C08 | C09 | 52.4° | 57.6° |
| C12 | C13 | C08 | C02 | 165.0° | 177.6° |
| C12 | C13 | C08 | H3 | 71.5° | 62.3° |
| C13 | C12 | C11 | H7 | 176.8° | 60.9° |
| C13 | C12 | C11 | H8 | 63.6° | 179.2° |
| C13 | C12 | H9 | H10 | 119.4° | 120.0° |
| C12 | C13 | H11 | H12 | 119.3° | 120.1° |
| C11 | N10 | C19 | C09 | 123.7° | 124.2° |
| C11 | N10 | C09 | C08 | 62.4° | 61.7° |
| C11 | N10 | C19 | C20 | 158.7° | 65.8° |
| C11 | N10 | C09 | H4 | 177.4° | 58.3° |
| C11 | N10 | C09 | H5 | 57.8° | 178.2° |
| N10 | C11 | H7 | H8 | 119.4° | 120.0° |
| N10 | C11 | C12 | H9 | 176.8° | 179.1° |
| N10 | C11 | C12 | H10 | 63.6° | 60.7° |
| C11 | N10 | C19 | H16 | 80.1° | 54.3° |
| C11 | N10 | C19 | H17 | 37.6° | 174.2° |
| C13 | C08 | C09 | N10 | 57.9° | 59.2° |
| C13 | C08 | C09 | C02 | 115.8° | 119.9° |
| C13 | C08 | C09 | H3 | 124.0° | 119.9° |
| C13 | C08 | C02 | H3 | 123.4° | 120.1° |
| C13 | C08 | C02 | N01 | 32.3° | 59.9° |
| C13 | C08 | C02 | N03 | 141.3° | 120.2° |
| C13 | C08 | C09 | H4 | 178.2° | 60.9° |
| C13 | C08 | C09 | H5 | 62.3° | 179.2° |
| C08 | C13 | C12 | H9 | 172.5° | 177.6° |
| C08 | C13 | C12 | H10 | 67.9° | 62.3° |
| C08 | C13 | H11 | H12 | 119.2° | 120.1° |
| C19 | N10 | C09 | C08 | 172.8° | 174.2° |
| N10 | C19 | C20 | H16 | 121.1° | 120.0° |
| N10 | C19 | C20 | H17 | 121.2° | 120.0° |
| N10 | C19 | C20 | C25 | 78.3° | 90.0° |
| N10 | C19 | C20 | C21 | 113.3° | 89.7° |
| C19 | N10 | C09 | H4 | 52.6° | 65.8° |
| C19 | N10 | C09 | H5 | 67.0° | 54.1° |
| C19 | N10 | C11 | H7 | 52.8° | 65.8° |
| C19 | N10 | C11 | H8 | 66.9° | 54.1° |
| N10 | C19 | H16 | H17 | 116.4° | 120.0° |
| N10 | C09 | C08 | H4 | 120.2° | 120.1° |
| N10 | C09 | C08 | H5 | 120.2° | 120.0° |
| N10 | C09 | C08 | C02 | 173.7° | 179.1° |
| C09 | N10 | C19 | C20 | 35.0° | 170.0° |
| N10 | C09 | C08 | H3 | 66.0° | 60.8° |
| N10 | C09 | H4 | H5 | 119.3° | 119.9° |
| C09 | N10 | C11 | H7 | 178.3° | 58.3° |
| C09 | N10 | C11 | H8 | 58.7° | 178.3° |
| C09 | N10 | C19 | H16 | 156.2° | 70.0° |
| C09 | N10 | C19 | H17 | 86.1° | 50.0° |
| C09 | C08 | C02 | H3 | 120.1° | 120.1° |
| C09 | C08 | C02 | N01 | 148.9° | 60.0° |
| C09 | C08 | C02 | N03 | 24.7° | 120.0° |
| C08 | C09 | H4 | H5 | 119.3° | 119.9° |
| C09 | C08 | C13 | H11 | 67.8° | 177.6° |
| C09 | C08 | C13 | H12 | 172.7° | 62.2° |
| C08 | C02 | N01 | N03 | 172.9° | 180.0° |
| C08 | C02 | N01 | C06 | 175.4° | 180.0° |
| C08 | C02 | N03 | C04 | 176.7° | 180.0° |
| C02 | C08 | C09 | H4 | 66.1° | 59.1° |
| C02 | C08 | C09 | H5 | 53.5° | 60.8° |
| C02 | C08 | C13 | H11 | 44.7° | 62.4° |
| C02 | C08 | C13 | H12 | 74.8° | 57.8° |
| C19 | C20 | C25 | C21 | 169.2° | 179.8° |
| C19 | C20 | C25 | N24 | 174.8° | 179.7° |
| C19 | C20 | C21 | N22 | 174.3° | 180.0° |
| C20 | C19 | H16 | H17 | 116.4° | 120.0° |
| C19 | C20 | C21 | H18 | 5.7° | 0.0° |
| C19 | C20 | C25 | H19 | 5.2° | 0.0° |
| C02 | N01 | C06 | O07 | 179.4° | 180.0° |
| C02 | N01 | C06 | C05 | 0.5° | 0.0° |
| N01 | C02 | N03 | C04 | 3.4° | 0.0° |
| N01 | C02 | C08 | H3 | 91.1° | 179.9° |
| C06 | N01 | C02 | N03 | 2.5° | 0.0° |
| N01 | C06 | O07 | C05 | 179.9° | 180.0° |
| N01 | C06 | C05 | C04 | 2.4° | 0.0° |
| N01 | C06 | C05 | H1 | 177.6° | 180.0° |
| N01 | C06 | O07 | H2 | 0.0° | 90.0° |
| C02 | N03 | C04 | C05 | 1.2° | 0.0° |
| C02 | N03 | C04 | C14 | 178.9° | 180.0° |
| N03 | C02 | C08 | H3 | 95.3° | 0.1° |
| O07 | C06 | C05 | C04 | 177.5° | 180.0° |
| O07 | C06 | C05 | H1 | 2.6° | 0.0° |
| C06 | C05 | C04 | N03 | 1.5° | 0.0° |
| C06 | C05 | C04 | H1 | 180.0° | 180.0° |
| C06 | C05 | C04 | C14 | 178.3° | 180.0° |
| C05 | C06 | O07 | H2 | 179.9° | 90.0° |
| C20 | C25 | N24 | H19 | 180.0° | 179.8° |
| C25 | C20 | C21 | N22 | 5.0° | 0.2° |
| C20 | C25 | N24 | C23 | 2.9° | 0.5° |
| C25 | C20 | C19 | H16 | 42.9° | 30.0° |
| C25 | C20 | C19 | H17 | 160.6° | 150.0° |
| C25 | C20 | C21 | H18 | 175.0° | 179.7° |
| C21 | C20 | C25 | N24 | 5.6° | 0.5° |
| C20 | C21 | N22 | H18 | 180.0° | 180.0° |
| C20 | C21 | N22 | C23 | 1.8° | 0.0° |
| C21 | C20 | C19 | H16 | 125.5° | 150.3° |
| C21 | C20 | C19 | H17 | 7.8° | 30.3° |
| C21 | C20 | C25 | H19 | 174.4° | 179.7° |
| C25 | N24 | C23 | N22 | 0.8° | 0.3° |
| C25 | N24 | C23 | N26 | 178.0° | 179.7° |
| N03 | C04 | C05 | C14 | 179.8° | 180.0° |
| N03 | C04 | C14 | S15 | 2.0° | 5.0° |
| N03 | C04 | C14 | C18 | 175.9° | 175.3° |
| N03 | C04 | C05 | H1 | 178.4° | 180.0° |
| C21 | N22 | C23 | N24 | 1.3° | 0.0° |
| C21 | N22 | C23 | N26 | 178.5° | 180.0° |
| C05 | C04 | C14 | S15 | 178.1° | 175.0° |
| C05 | C04 | C14 | C18 | 4.0° | 4.7° |
| C04 | C14 | S15 | C18 | 178.2° | 179.8° |
| C04 | C14 | S15 | C16 | 179.8° | 180.0° |
| C04 | C14 | C18 | C17 | 179.3° | 179.8° |
| C14 | C04 | C05 | H1 | 1.7° | 0.0° |
| C04 | C14 | C18 | H15 | 0.6° | 0.0° |
| N24 | C23 | N22 | N26 | 177.2° | 180.0° |
| N24 | C23 | N26 | C27 | 1.9° | 0.0° |
| C23 | N24 | C25 | H19 | 177.1° | 179.7° |
| N24 | C23 | N26 | H20 | 120.2° | 180.0° |
| N22 | C23 | N26 | C27 | 179.4° | 180.0° |
| C23 | N22 | C21 | H18 | 178.1° | 180.0° |
| N22 | C23 | N26 | H20 | 57.3° | 0.0° |
| C23 | N26 | C27 | H20 | 122.1° | 180.0° |
| C23 | N26 | C27 | H21 | 180.0° | 60.0° |
| C23 | N26 | C27 | H22 | 60.0° | 60.0° |
| C23 | N26 | C27 | H23 | 60.0° | 180.0° |
| S15 | C14 | C18 | C17 | 1.2° | 0.4° |
| C14 | S15 | C16 | C17 | 1.6° | 0.0° |
| C14 | S15 | C16 | H13 | 178.4° | 180.0° |
| S15 | C14 | C18 | H15 | 178.7° | 179.8° |
| C18 | C14 | S15 | C16 | 1.6° | 0.2° |
| C14 | C18 | C17 | H15 | 180.0° | 179.8° |
| C14 | C18 | C17 | C16 | 0.1° | 0.5° |
| C14 | C18 | C17 | H14 | 179.9° | 179.8° |
| S15 | C16 | C17 | C18 | 1.2° | 0.3° |
| S15 | C16 | C17 | H13 | 180.0° | 179.9° |
| S15 | C16 | C17 | H14 | 178.9° | 180.0° |
| N26 | C27 | H21 | H22 | 120.0° | 120.0° |
| N26 | C27 | H21 | H23 | 120.0° | 120.0° |
| N26 | C27 | H22 | H23 | 120.0° | 120.0° |
| C18 | C17 | C16 | H14 | 180.0° | 179.7° |
| C18 | C17 | C16 | H13 | 178.8° | 179.8° |
| C16 | C17 | C18 | H15 | 179.9° | 179.7° |
| H3 | C08 | C09 | H4 | 54.2° | 179.2° |
| H3 | C08 | C09 | H5 | 173.7° | 59.3° |
| H3 | C08 | C13 | H11 | 168.2° | 57.6° |
| H3 | C08 | C13 | H12 | 48.7° | 177.8° |
| H7 | C11 | C12 | H9 | 63.0° | 59.1° |
| H7 | C11 | C12 | H10 | 56.6° | 179.2° |
| H8 | C11 | C12 | H9 | 56.6° | 60.8° |
| H8 | C11 | C12 | H10 | 176.2° | 59.3° |
| H9 | C12 | C13 | H11 | 52.3° | 62.4° |
| H9 | C12 | C13 | H12 | 67.2° | 57.8° |
| H10 | C12 | C13 | H11 | 171.9° | 57.6° |
| H10 | C12 | C13 | H12 | 52.4° | 177.8° |
| H13 | C16 | C17 | H14 | 1.1° | 0.0° |
| H14 | C17 | C18 | H15 | 0.1° | 0.0° |
| H20 | N26 | C27 | H21 | 57.9° | 120.0° |
| H20 | N26 | C27 | H22 | 177.9° | 120.0° |
| H20 | N26 | C27 | H23 | 62.1° | 0.0° |
| H21 | C27 | H22 | H23 | 120.0° | 120.0° |
