SPB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | HC1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.38Å | 1.43Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | HC3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | HC4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | HC5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.47Å | 1.49Å | |
| C7 | C8 | doub | 1.34Å | 1.36Å | |
| C7 | HC7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.47Å | 1.50Å | |
| C8 | HC8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | H10C | sing | 1.08Å | 1.10Å | |
| C11 | C12 | doub | 1.39Å | 1.42Å | Aromatic |
| C11 | H11C | sing | 1.08Å | 1.10Å | |
| C12 | C13 | sing | 1.39Å | 1.43Å | Aromatic |
| C12 | N15 | sing | 1.40Å | 1.44Å | |
| C13 | C14 | doub | 1.38Å | 1.44Å | Aromatic |
| C13 | H13C | sing | 1.08Å | 1.10Å | |
| C14 | H14C | sing | 1.08Å | 1.10Å | |
| N15 | C16 | sing | 1.35Å | 1.33Å | |
| N15 | H15N | sing | 0.97Å | 1.02Å | |
| C16 | C17 | sing | 1.51Å | 1.53Å | |
| C16 | O22 | doub | 1.21Å | 1.23Å | |
| C17 | C18 | sing | 1.53Å | 1.50Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| C18 | C19 | sing | 1.53Å | 1.51Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| C19 | C20 | sing | 1.51Å | 1.50Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.12Å | |
| C20 | O21 | doub | 1.21Å | 1.37Å | |
| C20 | O23 | sing | 1.34Å | 1.20Å | |
| O23 | H23O | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.9° | 119.9° |
| C2 | C1 | HC1 | 120.7° | 120.1° |
| C1 | C2 | C3 | 119.7° | 120.1° |
| C1 | C2 | HC2 | 119.9° | 120.0° |
| C6 | C1 | HC1 | 120.3° | 120.0° |
| C1 | C6 | C5 | 120.5° | 119.6° |
| C1 | C6 | C7 | 119.5° | 120.2° |
| C3 | C2 | HC2 | 120.4° | 119.9° |
| C2 | C3 | C4 | 120.5° | 120.3° |
| C2 | C3 | HC3 | 120.4° | 119.8° |
| C4 | C3 | HC3 | 119.0° | 119.8° |
| C3 | C4 | C5 | 120.0° | 120.2° |
| C3 | C4 | HC4 | 120.6° | 119.9° |
| C5 | C4 | HC4 | 119.4° | 120.0° |
| C4 | C5 | C6 | 120.4° | 119.9° |
| C4 | C5 | HC5 | 118.6° | 120.0° |
| C6 | C5 | HC5 | 121.0° | 120.1° |
| C5 | C6 | C7 | 120.0° | 120.2° |
| C6 | C7 | C8 | 124.1° | 120.0° |
| C6 | C7 | HC7 | 123.2° | 120.0° |
| C8 | C7 | HC7 | 112.7° | 120.0° |
| C7 | C8 | C9 | 124.4° | 120.0° |
| C7 | C8 | HC8 | 112.3° | 120.0° |
| C9 | C8 | HC8 | 123.3° | 120.0° |
| C8 | C9 | C10 | 119.7° | 120.1° |
| C8 | C9 | C14 | 120.6° | 120.1° |
| C10 | C9 | C14 | 119.6° | 119.8° |
| C9 | C10 | C11 | 120.6° | 119.9° |
| C9 | C10 | H10C | 120.4° | 120.0° |
| C9 | C14 | C13 | 119.8° | 119.9° |
| C9 | C14 | H14C | 119.6° | 120.0° |
| C11 | C10 | H10C | 119.1° | 120.1° |
| C10 | C11 | C12 | 121.3° | 120.1° |
| C10 | C11 | H11C | 118.5° | 119.9° |
| C12 | C11 | H11C | 120.2° | 120.0° |
| C11 | C12 | C13 | 118.9° | 120.2° |
| C11 | C12 | N15 | 114.7° | 119.9° |
| C13 | C12 | N15 | 126.4° | 119.9° |
| C12 | C13 | C14 | 119.8° | 120.1° |
| C12 | C13 | H13C | 119.8° | 119.9° |
| C12 | N15 | C16 | 137.5° | 120.0° |
| C12 | N15 | H15N | 117.5° | 120.0° |
| C14 | C13 | H13C | 120.5° | 120.0° |
| C13 | C14 | H14C | 120.6° | 120.1° |
| C16 | N15 | H15N | 105.0° | 120.0° |
| N15 | C16 | C17 | 114.4° | 120.0° |
| N15 | C16 | O22 | 126.3° | 120.0° |
| C17 | C16 | O22 | 119.3° | 120.0° |
| C16 | C17 | C18 | 114.9° | 109.5° |
| C16 | C17 | H171 | 110.2° | 109.5° |
| C16 | C17 | H172 | 110.3° | 109.5° |
| C18 | C17 | H171 | 110.2° | 109.5° |
| C18 | C17 | H172 | 110.2° | 109.4° |
| C17 | C18 | C19 | 111.3° | 109.5° |
| C17 | C18 | H181 | 111.6° | 109.5° |
| C17 | C18 | H182 | 111.5° | 109.4° |
| H171 | C17 | H172 | 100.0° | 109.4° |
| C19 | C18 | H181 | 111.5° | 109.5° |
| C19 | C18 | H182 | 111.5° | 109.5° |
| C18 | C19 | C20 | 111.9° | 109.5° |
| C18 | C19 | H191 | 111.3° | 109.5° |
| C18 | C19 | H192 | 111.3° | 109.5° |
| H181 | C18 | H182 | 98.9° | 109.4° |
| C20 | C19 | H191 | 111.3° | 109.5° |
| C20 | C19 | H192 | 111.3° | 109.4° |
| C19 | C20 | O21 | 111.6° | 120.0° |
| C19 | C20 | O23 | 122.5° | 120.1° |
| H191 | C19 | H192 | 99.0° | 109.4° |
| O21 | C20 | O23 | 125.7° | 119.9° |
| C20 | O23 | H23O | 122.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | HC1 | 180.0° | 180.0° |
| C1 | C2 | C3 | HC2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | HC3 | 179.7° | 180.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.3° |
| C2 | C1 | C6 | C7 | 179.6° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C6 | C1 | C2 | HC2 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.4° | 0.5° |
| C1 | C6 | C5 | C7 | 179.4° | 179.7° |
| C1 | C6 | C5 | HC5 | 179.6° | 180.0° |
| C1 | C6 | C7 | C8 | 174.5° | 180.0° |
| C1 | C6 | C7 | HC7 | 5.5° | 0.0° |
| HC1 | C1 | C2 | C3 | 179.8° | 180.0° |
| HC1 | C1 | C2 | HC2 | 0.2° | 0.0° |
| HC1 | C1 | C6 | C5 | 179.7° | 179.8° |
| HC1 | C1 | C6 | C7 | 0.3° | 0.1° |
| C2 | C3 | C4 | HC3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.2° |
| C2 | C3 | C4 | HC4 | 179.7° | 179.9° |
| HC2 | C2 | C3 | C4 | 179.8° | 180.0° |
| HC2 | C2 | C3 | HC3 | 0.2° | 0.0° |
| C3 | C4 | C5 | HC4 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.5° | 0.5° |
| C3 | C4 | C5 | HC5 | 179.5° | 180.0° |
| HC3 | C3 | C4 | C5 | 179.6° | 179.8° |
| HC3 | C3 | C4 | HC4 | 0.4° | 0.1° |
| C4 | C5 | C6 | HC5 | 180.0° | 179.5° |
| C4 | C5 | C6 | C7 | 179.8° | 179.8° |
| HC4 | C4 | C5 | C6 | 179.6° | 179.8° |
| HC4 | C4 | C5 | HC5 | 0.4° | 0.3° |
| C5 | C6 | C7 | C8 | 6.1° | 0.3° |
| C5 | C6 | C7 | HC7 | 173.8° | 179.7° |
| HC5 | C5 | C6 | C7 | 0.2° | 0.3° |
| C6 | C7 | C8 | HC7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 179.3° | 180.0° |
| C6 | C7 | C8 | HC8 | 0.6° | 0.0° |
| C7 | C8 | C9 | HC8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 5.1° | 180.0° |
| C7 | C8 | C9 | C14 | 174.7° | 0.0° |
| HC7 | C7 | C8 | C9 | 0.6° | 0.0° |
| HC7 | C7 | C8 | HC8 | 179.4° | 180.0° |
| C8 | C9 | C10 | C14 | 179.8° | 179.9° |
| C8 | C9 | C10 | C11 | 179.7° | 180.0° |
| C8 | C9 | C10 | H10C | 0.2° | 0.0° |
| C8 | C9 | C14 | C13 | 179.3° | 179.7° |
| C8 | C9 | C14 | H14C | 0.7° | 0.1° |
| HC8 | C8 | C9 | C10 | 174.9° | 0.0° |
| HC8 | C8 | C9 | C14 | 5.3° | 179.9° |
| C9 | C10 | C11 | H10C | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.7° | 0.1° |
| C9 | C10 | C11 | H11C | 179.3° | 179.9° |
| C10 | C9 | C14 | C13 | 0.5° | 0.3° |
| C10 | C9 | C14 | H14C | 179.5° | 180.0° |
| C14 | C9 | C10 | C11 | 0.0° | 0.1° |
| C14 | C9 | C10 | H10C | 180.0° | 179.9° |
| C9 | C14 | C13 | C12 | 0.3° | 0.6° |
| C9 | C14 | C13 | H14C | 180.0° | 179.7° |
| C9 | C14 | C13 | H13C | 179.7° | 180.0° |
| C10 | C11 | C12 | H11C | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.8° | 0.3° |
| C10 | C11 | C12 | N15 | 178.3° | 180.0° |
| H10C | C10 | C11 | C12 | 179.3° | 179.9° |
| H10C | C10 | C11 | H11C | 0.7° | 0.1° |
| C11 | C12 | C13 | N15 | 179.0° | 179.7° |
| C11 | C12 | C13 | C14 | 0.3° | 0.6° |
| C11 | C12 | C13 | H13C | 179.7° | 180.0° |
| C11 | C12 | N15 | C16 | 176.2° | 146.5° |
| C11 | C12 | N15 | H15N | 3.8° | 33.4° |
| H11C | C11 | C12 | C13 | 179.2° | 179.8° |
| H11C | C11 | C12 | N15 | 1.7° | 0.1° |
| C12 | C13 | C14 | H13C | 180.0° | 179.4° |
| C12 | C13 | C14 | H14C | 179.7° | 179.8° |
| C13 | C12 | N15 | C16 | 2.9° | 33.8° |
| C13 | C12 | N15 | H15N | 177.1° | 146.3° |
| N15 | C12 | C13 | C14 | 178.7° | 179.7° |
| N15 | C12 | C13 | H13C | 1.3° | 0.3° |
| C12 | N15 | C16 | H15N | 180.0° | 180.0° |
| C12 | N15 | C16 | C17 | 176.6° | 174.5° |
| C12 | N15 | C16 | O22 | 2.5° | 5.4° |
| H13C | C13 | C14 | H14C | 0.3° | 0.3° |
| N15 | C16 | C17 | O22 | 179.2° | 179.9° |
| N15 | C16 | C17 | C18 | 157.4° | 179.9° |
| N15 | C16 | C17 | H171 | 32.2° | 60.0° |
| N15 | C16 | C17 | H172 | 77.2° | 60.0° |
| H15N | N15 | C16 | C17 | 3.4° | 5.5° |
| H15N | N15 | C16 | O22 | 177.5° | 174.6° |
| C16 | C17 | C18 | H171 | 125.2° | 120.1° |
| C16 | C17 | C18 | H172 | 125.3° | 120.0° |
| C16 | C17 | H171 | H172 | 116.1° | 120.0° |
| C16 | C17 | C18 | C19 | 178.3° | 179.9° |
| C16 | C17 | C18 | H181 | 53.1° | 59.9° |
| C16 | C17 | C18 | H182 | 56.5° | 60.0° |
| O22 | C16 | C17 | C18 | 23.3° | 0.0° |
| O22 | C16 | C17 | H171 | 148.6° | 120.1° |
| O22 | C16 | C17 | H172 | 102.0° | 119.9° |
| C18 | C17 | H171 | H172 | 116.0° | 119.9° |
| C17 | C18 | C19 | H181 | 125.3° | 120.1° |
| C17 | C18 | C19 | H182 | 125.2° | 119.9° |
| C17 | C18 | H181 | H182 | 117.5° | 119.9° |
| C17 | C18 | C19 | C20 | 179.0° | 180.0° |
| C17 | C18 | C19 | H191 | 55.7° | 59.9° |
| C17 | C18 | C19 | H192 | 53.8° | 60.1° |
| H171 | C17 | C18 | C19 | 56.5° | 59.9° |
| H171 | C17 | C18 | H181 | 178.3° | 180.0° |
| H171 | C17 | C18 | H182 | 68.8° | 60.1° |
| H172 | C17 | C18 | C19 | 53.0° | 60.1° |
| H172 | C17 | C18 | H181 | 72.3° | 60.1° |
| H172 | C17 | C18 | H182 | 178.2° | 180.0° |
| C19 | C18 | H181 | H182 | 117.4° | 120.0° |
| C18 | C19 | C20 | H191 | 125.3° | 120.1° |
| C18 | C19 | C20 | H192 | 125.3° | 120.0° |
| C18 | C19 | H191 | H192 | 117.2° | 120.0° |
| C18 | C19 | C20 | O21 | 137.5° | 0.0° |
| C18 | C19 | C20 | O23 | 38.0° | 180.0° |
| H181 | C18 | C19 | C20 | 53.8° | 59.9° |
| H181 | C18 | C19 | H191 | 179.0° | 180.0° |
| H181 | C18 | C19 | H192 | 71.5° | 60.0° |
| H182 | C18 | C19 | C20 | 55.7° | 60.0° |
| H182 | C18 | C19 | H191 | 69.5° | 60.0° |
| H182 | C18 | C19 | H192 | 179.0° | 180.0° |
| C20 | C19 | H191 | H192 | 117.2° | 119.9° |
| C19 | C20 | O21 | O23 | 175.3° | 180.0° |
| C19 | C20 | O23 | H23O | 180.0° | 180.0° |
| H191 | C19 | C20 | O21 | 12.2° | 120.1° |
| H191 | C19 | C20 | O23 | 163.3° | 59.9° |
| H192 | C19 | C20 | O21 | 97.2° | 120.0° |
| H192 | C19 | C20 | O23 | 87.3° | 60.0° |
| O21 | C20 | O23 | H23O | 5.1° | 0.0° |
