934
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C05 | sing | 1.51Å | 1.50Å | |
| C19 | C16 | sing | 1.54Å | 1.53Å | |
| C19 | N07 | sing | 1.47Å | 1.47Å | |
| C05 | N07 | sing | 1.35Å | 1.36Å | |
| C05 | O06 | doub | 1.21Å | 1.22Å | |
| C16 | C14 | sing | 1.53Å | 1.52Å | |
| N07 | C08 | sing | 1.47Å | 1.47Å | |
| C08 | C11 | sing | 1.53Å | 1.53Å | |
| C14 | N22 | sing | 1.47Å | 1.46Å | |
| C14 | C11 | sing | 1.53Å | 1.51Å | |
| C25 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| N22 | C24 | sing | 1.40Å | 1.38Å | |
| C27 | C29 | doub | 1.36Å | 1.36Å | Aromatic |
| C24 | C50 | sing | 1.41Å | 1.43Å | Aromatic |
| C29 | C31 | sing | 1.40Å | 1.41Å | Aromatic |
| C50 | C31 | doub | 1.42Å | 1.40Å | Aromatic |
| C50 | N49 | sing | 1.34Å | 1.36Å | Aromatic |
| C43 | N42 | sing | 1.47Å | 1.46Å | |
| C31 | C32 | sing | 1.41Å | 1.41Å | Aromatic |
| N49 | C35 | doub | 1.32Å | 1.32Å | Aromatic |
| C47 | N42 | sing | 1.36Å | 1.33Å | Aromatic |
| C47 | C38 | doub | 1.36Å | 1.37Å | Aromatic |
| N42 | N41 | sing | 1.40Å | 1.35Å | Aromatic |
| C32 | N34 | doub | 1.32Å | 1.31Å | Aromatic |
| C35 | N34 | sing | 1.33Å | 1.35Å | Aromatic |
| C35 | N36 | sing | 1.38Å | 1.38Å | |
| C38 | N36 | sing | 1.41Å | 1.38Å | |
| C38 | C39 | sing | 1.40Å | 1.39Å | Aromatic |
| N41 | C39 | doub | 1.31Å | 1.32Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C08 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| N22 | H13 | sing | 0.97Å | 1.00Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| C29 | H16 | sing | 1.08Å | 1.08Å | |
| C32 | H17 | sing | 1.08Å | 1.08Å | |
| N36 | H18 | sing | 0.97Å | 1.00Å | |
| C39 | H19 | sing | 1.08Å | 1.08Å | |
| C43 | H20 | sing | 1.09Å | 1.10Å | |
| C43 | H21 | sing | 1.09Å | 1.10Å | |
| C43 | H22 | sing | 1.09Å | 1.10Å | |
| C47 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C05 | N07 | 118.2° | 120.0° |
| C01 | C05 | O06 | 121.0° | 120.0° |
| C05 | C01 | H1 | 109.5° | 109.5° |
| C05 | C01 | H2 | 109.4° | 109.5° |
| C05 | C01 | H3 | 109.4° | 109.5° |
| C16 | C19 | N07 | 111.2° | 108.5° |
| C19 | C16 | C14 | 110.1° | 109.2° |
| C19 | C16 | H9 | 109.3° | 109.6° |
| C19 | C16 | H10 | 109.3° | 109.5° |
| C16 | C19 | H11 | 109.0° | 109.6° |
| C16 | C19 | H12 | 109.0° | 109.6° |
| C19 | N07 | C05 | 125.6° | 120.6° |
| C19 | N07 | C08 | 110.9° | 118.8° |
| N07 | C19 | H11 | 109.0° | 109.8° |
| N07 | C19 | H12 | 109.1° | 109.5° |
| N07 | C05 | O06 | 120.7° | 120.0° |
| C05 | N07 | C08 | 123.5° | 120.6° |
| C16 | C14 | N22 | 111.1° | 109.4° |
| C16 | C14 | C11 | 110.3° | 109.5° |
| C16 | C14 | H8 | 108.1° | 109.5° |
| C14 | C16 | H9 | 109.3° | 109.5° |
| C14 | C16 | H10 | 109.3° | 109.5° |
| N07 | C08 | C11 | 111.0° | 108.8° |
| N07 | C08 | H4 | 109.1° | 109.5° |
| N07 | C08 | H5 | 109.1° | 109.5° |
| C08 | C11 | C14 | 110.1° | 109.3° |
| C11 | C08 | H4 | 109.1° | 109.6° |
| C11 | C08 | H5 | 109.1° | 109.6° |
| C08 | C11 | H6 | 109.3° | 109.5° |
| C08 | C11 | H7 | 109.3° | 109.4° |
| N22 | C14 | C11 | 110.2° | 109.4° |
| C14 | N22 | C24 | 125.0° | 120.0° |
| N22 | C14 | H8 | 108.8° | 109.5° |
| C14 | N22 | H13 | 105.5° | 120.1° |
| C14 | C11 | H6 | 109.3° | 109.5° |
| C14 | C11 | H7 | 109.3° | 109.6° |
| C11 | C14 | H8 | 108.2° | 109.5° |
| C27 | C25 | C24 | 120.7° | 120.8° |
| C25 | C27 | C29 | 121.3° | 121.0° |
| C27 | C25 | H14 | 119.7° | 119.6° |
| C25 | C27 | H15 | 119.4° | 119.5° |
| C25 | C24 | N22 | 124.1° | 120.3° |
| C25 | C24 | C50 | 119.0° | 119.4° |
| C24 | C25 | H14 | 119.7° | 119.6° |
| N22 | C24 | C50 | 116.8° | 120.3° |
| C24 | N22 | H13 | 105.5° | 120.0° |
| C27 | C29 | C31 | 120.0° | 119.8° |
| C29 | C27 | H15 | 119.4° | 119.4° |
| C27 | C29 | H16 | 120.0° | 120.1° |
| C24 | C50 | C31 | 119.6° | 119.3° |
| C24 | C50 | N49 | 118.2° | 121.9° |
| C29 | C31 | C50 | 119.5° | 119.7° |
| C29 | C31 | C32 | 125.7° | 122.0° |
| C31 | C29 | H16 | 120.0° | 120.1° |
| C31 | C50 | N49 | 122.3° | 118.8° |
| C50 | C31 | C32 | 114.8° | 118.3° |
| C50 | N49 | C35 | 116.0° | 120.2° |
| C43 | N42 | C47 | 127.2° | 126.1° |
| C43 | N42 | N41 | 120.4° | 126.0° |
| N42 | C43 | H20 | 109.5° | 109.4° |
| N42 | C43 | H21 | 109.5° | 109.5° |
| N42 | C43 | H22 | 109.5° | 109.5° |
| C31 | C32 | N34 | 123.5° | 118.5° |
| C31 | C32 | H17 | 118.2° | 120.7° |
| N49 | C35 | N34 | 127.0° | 122.6° |
| N49 | C35 | N36 | 117.4° | 118.7° |
| N42 | C47 | C38 | 106.9° | 107.6° |
| C47 | N42 | N41 | 112.4° | 107.9° |
| N42 | C47 | H23 | 126.5° | 126.2° |
| C47 | C38 | N36 | 127.6° | 126.1° |
| C47 | C38 | C39 | 104.6° | 107.8° |
| C38 | C47 | H23 | 126.5° | 126.2° |
| N42 | N41 | C39 | 104.6° | 108.3° |
| C32 | N34 | C35 | 116.4° | 121.5° |
| N34 | C32 | H17 | 118.3° | 120.8° |
| N34 | C35 | N36 | 115.6° | 118.7° |
| C35 | N36 | C38 | 127.0° | 120.0° |
| C35 | N36 | H18 | 116.5° | 120.0° |
| N36 | C38 | C39 | 127.8° | 126.1° |
| C38 | N36 | H18 | 116.5° | 120.0° |
| C38 | C39 | N41 | 111.5° | 108.4° |
| C38 | C39 | H19 | 124.2° | 125.8° |
| N41 | C39 | H19 | 124.3° | 125.8° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C08 | H5 | 109.5° | 109.7° |
| H6 | C11 | H7 | 109.5° | 109.5° |
| H9 | C16 | H10 | 109.4° | 109.5° |
| H11 | C19 | H12 | 109.5° | 109.7° |
| H20 | C43 | H21 | 109.5° | 109.4° |
| H20 | C43 | H22 | 109.5° | 109.5° |
| H21 | C43 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C05 | N07 | C19 | 0.5° | 175.3° |
| C01 | C05 | N07 | O06 | 179.6° | 180.0° |
| C01 | C05 | N07 | C08 | 179.8° | 4.9° |
| C05 | C01 | H1 | H2 | 120.0° | 120.0° |
| C05 | C01 | H1 | H3 | 120.0° | 120.0° |
| C05 | C01 | H2 | H3 | 120.0° | 120.0° |
| C16 | C19 | N07 | H11 | 120.3° | 119.8° |
| C16 | C19 | N07 | H12 | 120.2° | 119.7° |
| C16 | C19 | N07 | C05 | 121.2° | 126.4° |
| C19 | C16 | C14 | H9 | 120.1° | 120.1° |
| C19 | C16 | C14 | H10 | 120.1° | 119.9° |
| C16 | C19 | N07 | C08 | 58.5° | 53.9° |
| C19 | C16 | C14 | N22 | 177.7° | 178.5° |
| C19 | C16 | C14 | C11 | 55.2° | 61.5° |
| C19 | C16 | C14 | H8 | 62.9° | 58.5° |
| C19 | C16 | H9 | H10 | 119.7° | 120.1° |
| C16 | C19 | H11 | H12 | 119.2° | 120.4° |
| C19 | N07 | C05 | C08 | 179.7° | 179.8° |
| C19 | N07 | C05 | O06 | 179.8° | 4.7° |
| N07 | C19 | C16 | C14 | 56.6° | 54.8° |
| C19 | N07 | C08 | C11 | 58.8° | 53.8° |
| C19 | N07 | C08 | H4 | 179.1° | 173.6° |
| C19 | N07 | C08 | H5 | 61.4° | 66.0° |
| N07 | C19 | C16 | H9 | 176.7° | 65.2° |
| N07 | C19 | C16 | H10 | 63.5° | 174.7° |
| N07 | C19 | H11 | H12 | 119.2° | 120.4° |
| C05 | N07 | C08 | C11 | 120.9° | 126.4° |
| N07 | C05 | C01 | H1 | 179.7° | 5.4° |
| N07 | C05 | C01 | H2 | 60.3° | 114.6° |
| N07 | C05 | C01 | H3 | 59.7° | 125.4° |
| C05 | N07 | C08 | H4 | 0.6° | 6.6° |
| C05 | N07 | C08 | H5 | 118.9° | 113.8° |
| C05 | N07 | C19 | H11 | 0.9° | 113.9° |
| C05 | N07 | C19 | H12 | 118.6° | 6.7° |
| O06 | C05 | N07 | C08 | 0.2° | 175.0° |
| O06 | C05 | C01 | H1 | 0.0° | 174.6° |
| O06 | C05 | C01 | H2 | 120.0° | 65.4° |
| O06 | C05 | C01 | H3 | 120.0° | 54.6° |
| C16 | C14 | C11 | C08 | 55.6° | 61.4° |
| C16 | C14 | N22 | C11 | 122.6° | 120.0° |
| C16 | C14 | N22 | H8 | 119.0° | 120.0° |
| C16 | C14 | C11 | H8 | 118.1° | 120.1° |
| C16 | C14 | N22 | C24 | 115.1° | 85.0° |
| C16 | C14 | C11 | H6 | 64.5° | 58.5° |
| C16 | C14 | C11 | H7 | 175.7° | 178.7° |
| C14 | C16 | H9 | H10 | 119.7° | 120.1° |
| C14 | C16 | C19 | H11 | 176.9° | 65.1° |
| C14 | C16 | C19 | H12 | 63.6° | 174.4° |
| C16 | C14 | N22 | H13 | 7.0° | 95.1° |
| N07 | C08 | C11 | H4 | 120.2° | 119.7° |
| N07 | C08 | C11 | H5 | 120.2° | 119.7° |
| N07 | C08 | C11 | C14 | 57.4° | 54.6° |
| N07 | C08 | H4 | H5 | 119.3° | 120.3° |
| N07 | C08 | C11 | H6 | 62.7° | 65.3° |
| N07 | C08 | C11 | H7 | 177.6° | 174.6° |
| C08 | N07 | C19 | H11 | 178.8° | 65.9° |
| C08 | N07 | C19 | H12 | 61.7° | 173.5° |
| C08 | C11 | C14 | N22 | 178.7° | 178.6° |
| C08 | C11 | C14 | H6 | 120.1° | 120.0° |
| C08 | C11 | C14 | H7 | 120.1° | 119.9° |
| C11 | C08 | H4 | H5 | 119.3° | 120.4° |
| C08 | C11 | H6 | H7 | 119.7° | 120.0° |
| C08 | C11 | C14 | H8 | 62.5° | 58.6° |
| N22 | C14 | C11 | H8 | 118.9° | 120.0° |
| C14 | N22 | C24 | C25 | 19.2° | 0.3° |
| C14 | N22 | C24 | H13 | 122.1° | 180.0° |
| C14 | N22 | C24 | C50 | 162.0° | 180.0° |
| N22 | C14 | C11 | H6 | 58.6° | 61.4° |
| N22 | C14 | C11 | H7 | 61.2° | 58.7° |
| N22 | C14 | C16 | H9 | 62.1° | 61.4° |
| N22 | C14 | C16 | H10 | 57.6° | 58.6° |
| C11 | C14 | N22 | C24 | 122.3° | 155.0° |
| C14 | C11 | C08 | H4 | 177.7° | 174.4° |
| C14 | C11 | C08 | H5 | 62.8° | 65.1° |
| C14 | C11 | H6 | H7 | 119.7° | 120.2° |
| C11 | C14 | C16 | H9 | 175.3° | 58.5° |
| C11 | C14 | C16 | H10 | 64.9° | 178.6° |
| C11 | C14 | N22 | H13 | 115.6° | 25.0° |
| C27 | C25 | C24 | H14 | 180.0° | 180.0° |
| C27 | C25 | C24 | N22 | 179.2° | 179.7° |
| C25 | C27 | C29 | H15 | 180.0° | 180.0° |
| C27 | C25 | C24 | C50 | 0.5° | 0.0° |
| C25 | C27 | C29 | C31 | 0.0° | 0.0° |
| C25 | C27 | C29 | H16 | 180.0° | 179.9° |
| C25 | C24 | N22 | C50 | 178.8° | 179.7° |
| C24 | C25 | C27 | C29 | 0.0° | 0.0° |
| C25 | C24 | C50 | C31 | 0.8° | 0.1° |
| C25 | C24 | C50 | N49 | 179.6° | 180.0° |
| C25 | C24 | N22 | H13 | 141.3° | 179.7° |
| C24 | C25 | C27 | H15 | 180.0° | 180.0° |
| N22 | C24 | C50 | C31 | 179.7° | 179.8° |
| N22 | C24 | C50 | N49 | 0.8° | 0.3° |
| C24 | N22 | C14 | H8 | 3.8° | 35.0° |
| N22 | C24 | C25 | H14 | 0.8° | 0.3° |
| C27 | C29 | C31 | H16 | 180.0° | 179.9° |
| C27 | C29 | C31 | C50 | 0.3° | 0.1° |
| C27 | C29 | C31 | C32 | 179.8° | 179.9° |
| C29 | C27 | C25 | H14 | 180.0° | 180.0° |
| C24 | C50 | C31 | C29 | 0.8° | 0.1° |
| C24 | C50 | C31 | N49 | 179.5° | 179.9° |
| C24 | C50 | C31 | C32 | 179.3° | 180.0° |
| C24 | C50 | N49 | C35 | 179.0° | 180.0° |
| C50 | C24 | N22 | H13 | 39.9° | 0.0° |
| C50 | C24 | C25 | H14 | 179.5° | 180.0° |
| C29 | C31 | C50 | C32 | 179.9° | 179.9° |
| C29 | C31 | C50 | N49 | 179.7° | 180.0° |
| C29 | C31 | C32 | N34 | 179.7° | 179.9° |
| C31 | C29 | C27 | H15 | 180.0° | 179.9° |
| C29 | C31 | C32 | H17 | 0.3° | 0.1° |
| C31 | C50 | N49 | C35 | 0.5° | 0.1° |
| C50 | C31 | C32 | N34 | 0.2° | 0.1° |
| C50 | C31 | C29 | H16 | 179.7° | 180.0° |
| C50 | C31 | C32 | H17 | 179.8° | 180.0° |
| N49 | C50 | C31 | C32 | 0.2° | 0.1° |
| C50 | N49 | C35 | N34 | 0.9° | 0.0° |
| C50 | N49 | C35 | N36 | 179.6° | 179.9° |
| C43 | N42 | C47 | N41 | 179.9° | 179.8° |
| C43 | N42 | C47 | C38 | 179.7° | 179.8° |
| C43 | N42 | N41 | C39 | 180.0° | 180.0° |
| N42 | C43 | H20 | H21 | 120.0° | 120.0° |
| N42 | C43 | H20 | H22 | 120.0° | 120.0° |
| N42 | C43 | H21 | H22 | 120.0° | 120.0° |
| C43 | N42 | C47 | H23 | 0.3° | 0.2° |
| C31 | C32 | N34 | H17 | 180.0° | 179.9° |
| C31 | C32 | N34 | C35 | 0.5° | 0.0° |
| C32 | C31 | C29 | H16 | 0.2° | 0.1° |
| N49 | C35 | N34 | C32 | 0.8° | 0.0° |
| N49 | C35 | N34 | N36 | 179.6° | 179.9° |
| N49 | C35 | N36 | C38 | 3.0° | 180.0° |
| N49 | C35 | N36 | H18 | 177.0° | 0.1° |
| N42 | C47 | C38 | H23 | 180.0° | 179.7° |
| N42 | C47 | C38 | N36 | 179.8° | 179.9° |
| N42 | C47 | C38 | C39 | 0.3° | 0.4° |
| C47 | N42 | N41 | C39 | 0.1° | 0.2° |
| C47 | N42 | C43 | H20 | 179.9° | 89.8° |
| C47 | N42 | C43 | H21 | 60.1° | 30.2° |
| C47 | N42 | C43 | H22 | 59.9° | 150.2° |
| C38 | C47 | N42 | N41 | 0.2° | 0.3° |
| C47 | C38 | N36 | C35 | 9.5° | 179.7° |
| C47 | C38 | N36 | C39 | 179.3° | 179.7° |
| C47 | C38 | C39 | N41 | 0.4° | 0.2° |
| C47 | C38 | N36 | H18 | 170.5° | 0.3° |
| C47 | C38 | C39 | H19 | 179.6° | 179.8° |
| N42 | N41 | C39 | C38 | 0.3° | 0.0° |
| N42 | N41 | C39 | H19 | 179.7° | 179.9° |
| N41 | N42 | C43 | H20 | 0.0° | 90.0° |
| N41 | N42 | C43 | H21 | 120.0° | 150.0° |
| N41 | N42 | C43 | H22 | 120.0° | 30.0° |
| N41 | N42 | C47 | H23 | 179.8° | 180.0° |
| C32 | N34 | C35 | N36 | 179.6° | 180.0° |
| N34 | C35 | N36 | C38 | 176.6° | 0.0° |
| C35 | N34 | C32 | H17 | 179.5° | 180.0° |
| N34 | C35 | N36 | H18 | 3.4° | 180.0° |
| C35 | N36 | C38 | H18 | 180.0° | 179.9° |
| C35 | N36 | C38 | C39 | 171.2° | 0.1° |
| N36 | C38 | C39 | N41 | 179.9° | 180.0° |
| N36 | C38 | C39 | H19 | 0.2° | 0.1° |
| N36 | C38 | C47 | H23 | 0.2° | 0.3° |
| C38 | C39 | N41 | H19 | 180.0° | 179.9° |
| C39 | C38 | N36 | H18 | 8.8° | 180.0° |
| C39 | C38 | C47 | H23 | 179.6° | 180.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C08 | C11 | H6 | 57.5° | 54.4° |
| H4 | C08 | C11 | H7 | 62.2° | 65.6° |
| H5 | C08 | C11 | H6 | 177.1° | 174.9° |
| H5 | C08 | C11 | H7 | 57.4° | 54.9° |
| H6 | C11 | C14 | H8 | 177.5° | 178.6° |
| H7 | C11 | C14 | H8 | 57.7° | 61.3° |
| H8 | C14 | C16 | H9 | 57.2° | 178.6° |
| H8 | C14 | C16 | H10 | 177.0° | 61.4° |
| H8 | C14 | N22 | H13 | 125.9° | 144.9° |
| H9 | C16 | C19 | H11 | 63.0° | 174.9° |
| H9 | C16 | C19 | H12 | 56.5° | 54.4° |
| H10 | C16 | C19 | H11 | 56.8° | 54.8° |
| H10 | C16 | C19 | H12 | 176.2° | 65.7° |
| H14 | C25 | C27 | H15 | 0.0° | 0.0° |
| H15 | C27 | C29 | H16 | 0.1° | 0.0° |
| H20 | C43 | H21 | H22 | 120.0° | 120.0° |
