LYB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.41Å | 1.40Å | Aromatic |
| N1 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| N1 | HN1 | sing | 1.02Å | 1.00Å | |
| C1 | N2 | doub | 1.31Å | 1.37Å | Aromatic |
| C1 | N4 | sing | 1.37Å | 1.49Å | |
| N2 | C3 | sing | 1.35Å | 1.42Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | N3 | sing | 1.37Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.44Å | 1.44Å | Aromatic |
| C4 | C7 | sing | 1.39Å | 1.44Å | Aromatic |
| C5 | O1 | doub | 1.23Å | 1.23Å | |
| N3 | C6 | sing | 1.37Å | 1.41Å | Aromatic |
| N3 | HN3 | sing | 1.01Å | 1.00Å | |
| C6 | C7 | doub | 1.36Å | 1.38Å | Aromatic |
| C6 | HC6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.54Å | 1.53Å | |
| C8 | HC81 | sing | 1.10Å | 1.10Å | |
| C8 | HC82 | sing | 1.10Å | 1.10Å | |
| C9 | C10 | sing | 1.49Å | 1.52Å | |
| C9 | HC91 | sing | 1.10Å | 1.10Å | |
| C9 | HC92 | sing | 1.10Å | 1.10Å | |
| C10 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.09Å | 1.08Å | |
| C12 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | H12 | sing | 1.09Å | 1.08Å | |
| C13 | C14 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | C16 | sing | 1.49Å | 1.51Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.09Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.08Å | |
| C16 | N5 | sing | 1.39Å | 1.38Å | |
| C16 | O5 | doub | 1.23Å | 1.24Å | |
| N4 | HN41 | sing | 0.99Å | 1.00Å | |
| N4 | HN42 | sing | 0.99Å | 1.00Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | C21 | sing | 1.52Å | 1.50Å | |
| C17 | N5 | sing | 1.44Å | 1.48Å | |
| C17 | H17 | sing | 1.10Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C18 | H181 | sing | 1.10Å | 1.10Å | |
| C18 | H182 | sing | 1.10Å | 1.10Å | |
| C19 | C20 | sing | 1.52Å | 1.48Å | |
| C19 | H191 | sing | 1.10Å | 1.10Å | |
| C19 | H192 | sing | 1.10Å | 1.10Å | |
| C20 | O2 | doub | 1.23Å | 1.23Å | |
| C20 | N7 | sing | 1.39Å | 1.36Å | |
| C21 | O3 | doub | 1.22Å | 1.34Å | |
| C21 | O4 | sing | 1.36Å | 1.23Å | |
| O4 | HO4 | sing | 0.98Å | 0.95Å | |
| N5 | HN5 | sing | 1.02Å | 1.00Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | C26 | sing | 1.52Å | 1.51Å | |
| C22 | N6 | sing | 1.44Å | 1.46Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | H231 | sing | 1.10Å | 1.10Å | |
| C23 | H232 | sing | 1.10Å | 1.10Å | |
| C24 | C25 | sing | 1.52Å | 1.51Å | |
| C24 | H241 | sing | 1.10Å | 1.10Å | |
| C24 | H242 | sing | 1.10Å | 1.10Å | |
| C25 | O6 | doub | 1.23Å | 1.23Å | |
| C25 | N8 | sing | 1.39Å | 46.45Å | |
| C26 | O8 | sing | 1.36Å | 1.35Å | |
| C26 | O9 | doub | 1.22Å | 1.23Å | |
| N8 | C32 | sing | 1.44Å | 0.00Å | |
| N8 | HN8 | sing | 1.02Å | 0.00Å | |
| O8 | HO8 | sing | 0.98Å | 0.95Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C27 | C31 | sing | 1.52Å | 1.51Å | |
| C27 | N7 | sing | 1.44Å | 1.47Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C28 | H281 | sing | 1.10Å | 1.10Å | |
| C28 | H282 | sing | 1.10Å | 1.10Å | |
| C29 | C30 | sing | 1.52Å | 1.49Å | |
| C29 | H291 | sing | 1.10Å | 1.10Å | |
| C29 | H292 | sing | 1.10Å | 1.10Å | |
| C30 | O10 | doub | 1.23Å | 1.23Å | |
| C30 | N6 | sing | 1.39Å | 1.35Å | |
| C31 | O11 | doub | 1.22Å | 1.34Å | |
| C31 | O12 | sing | 1.36Å | 1.23Å | |
| N6 | HN6 | sing | 1.02Å | 1.00Å | |
| O12 | HO2 | sing | 0.98Å | 0.95Å | |
| N7 | HN7 | sing | 1.02Å | 1.00Å | |
| O7 | C35 | doub | 1.22Å | 47.26Å | |
| O13 | C35 | sing | 1.36Å | 0.00Å | |
| O13 | HO3 | sing | 0.98Å | 0.00Å | |
| O14 | C36 | sing | 1.36Å | 0.00Å | |
| O14 | HO5 | sing | 0.98Å | 0.00Å | |
| O15 | C36 | doub | 1.23Å | 0.00Å | |
| C32 | C33 | sing | 1.54Å | 0.00Å | |
| C32 | C36 | sing | 1.52Å | 0.00Å | |
| C32 | H32 | sing | 1.10Å | 0.00Å | |
| C33 | C34 | sing | 1.53Å | 0.00Å | |
| C33 | H331 | sing | 1.10Å | 0.00Å | |
| C33 | H332 | sing | 1.10Å | 0.00Å | |
| C34 | C35 | sing | 1.51Å | 0.00Å | |
| C34 | H341 | sing | 1.09Å | 0.00Å | |
| C34 | H342 | sing | 1.10Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C5 | 121.5° | 125.2° |
| C1 | N1 | HN1 | 119.2° | 117.5° |
| N1 | C1 | N2 | 122.8° | 122.6° |
| N1 | C1 | N4 | 119.2° | 115.4° |
| C5 | N1 | HN1 | 119.3° | 117.4° |
| N1 | C5 | C4 | 115.9° | 111.4° |
| N1 | C5 | O1 | 116.8° | 124.8° |
| N2 | C1 | N4 | 118.0° | 122.1° |
| C1 | N2 | C3 | 116.8° | 113.6° |
| C1 | N4 | HN41 | 109.7° | 118.2° |
| C1 | N4 | HN42 | 125.2° | 118.3° |
| N2 | C3 | C4 | 122.3° | 128.7° |
| N2 | C3 | N3 | 127.2° | 123.6° |
| C4 | C3 | N3 | 109.9° | 107.7° |
| C3 | C4 | C5 | 120.3° | 118.6° |
| C3 | C4 | C7 | 106.5° | 106.9° |
| C3 | N3 | C6 | 106.9° | 109.3° |
| C3 | N3 | HN3 | 126.6° | 125.4° |
| C5 | C4 | C7 | 133.1° | 134.5° |
| C4 | C5 | O1 | 127.1° | 123.8° |
| C4 | C7 | C6 | 107.5° | 109.0° |
| C4 | C7 | C8 | 127.8° | 126.1° |
| C6 | N3 | HN3 | 126.6° | 125.3° |
| N3 | C6 | C7 | 109.3° | 107.1° |
| N3 | C6 | HC6 | 125.4° | 120.2° |
| C7 | C6 | HC6 | 125.4° | 132.7° |
| C6 | C7 | C8 | 124.7° | 124.8° |
| C7 | C8 | C9 | 112.2° | 113.2° |
| C7 | C8 | HC81 | 108.6° | 108.2° |
| C7 | C8 | HC82 | 108.0° | 109.8° |
| C9 | C8 | HC81 | 108.6° | 109.6° |
| C9 | C8 | HC82 | 107.9° | 110.1° |
| C8 | C9 | C10 | 111.2° | 114.0° |
| C8 | C9 | HC91 | 108.9° | 108.2° |
| C8 | C9 | HC92 | 108.5° | 109.5° |
| HC81 | C8 | HC82 | 111.6° | 105.6° |
| C10 | C9 | HC91 | 108.9° | 109.1° |
| C10 | C9 | HC92 | 108.5° | 110.7° |
| C9 | C10 | C11 | 120.6° | 120.0° |
| C9 | C10 | C15 | 119.9° | 120.0° |
| HC91 | C9 | HC92 | 110.8° | 104.8° |
| C11 | C10 | C15 | 119.5° | 120.0° |
| C10 | C11 | C12 | 120.1° | 120.0° |
| C10 | C11 | H11 | 120.0° | 120.4° |
| C10 | C15 | C14 | 120.7° | 120.0° |
| C10 | C15 | H15 | 119.7° | 120.5° |
| C12 | C11 | H11 | 119.9° | 119.6° |
| C11 | C12 | C13 | 121.1° | 118.9° |
| C11 | C12 | H12 | 119.5° | 119.4° |
| C13 | C12 | H12 | 119.5° | 121.8° |
| C12 | C13 | C14 | 118.3° | 122.3° |
| C12 | C13 | C16 | 120.5° | 118.9° |
| C14 | C13 | C16 | 120.9° | 118.9° |
| C13 | C14 | C15 | 120.3° | 118.9° |
| C13 | C14 | H14 | 119.9° | 121.8° |
| C13 | C16 | N5 | 117.5° | 116.0° |
| C13 | C16 | O5 | 124.5° | 119.2° |
| C15 | C14 | H14 | 119.9° | 119.3° |
| C14 | C15 | H15 | 119.6° | 119.5° |
| N5 | C16 | O5 | 117.9° | 124.7° |
| C16 | N5 | C17 | 123.7° | 122.6° |
| C16 | N5 | HN5 | 118.1° | 120.0° |
| HN41 | N4 | HN42 | 125.1° | 123.4° |
| C18 | C17 | C21 | 109.9° | 110.3° |
| C18 | C17 | N5 | 110.1° | 112.4° |
| C18 | C17 | H17 | 108.4° | 112.2° |
| C17 | C18 | C19 | 108.5° | 113.4° |
| C17 | C18 | H181 | 109.8° | 109.3° |
| C17 | C18 | H182 | 110.0° | 109.8° |
| C21 | C17 | N5 | 108.4° | 106.6° |
| C21 | C17 | H17 | 110.1° | 109.2° |
| C17 | C21 | O3 | 119.7° | 125.2° |
| C17 | C21 | O4 | 120.3° | 111.9° |
| N5 | C17 | H17 | 109.9° | 106.0° |
| C17 | N5 | HN5 | 118.2° | 117.3° |
| C19 | C18 | H181 | 109.8° | 108.4° |
| C19 | C18 | H182 | 110.0° | 109.6° |
| C18 | C19 | C20 | 110.8° | 113.6° |
| C18 | C19 | H191 | 109.0° | 110.7° |
| C18 | C19 | H192 | 108.7° | 108.7° |
| H181 | C18 | H182 | 108.7° | 106.2° |
| C20 | C19 | H191 | 109.1° | 109.4° |
| C20 | C19 | H192 | 108.8° | 106.9° |
| C19 | C20 | O2 | 122.5° | 123.3° |
| C19 | C20 | N7 | 116.6° | 111.6° |
| H191 | C19 | H192 | 110.4° | 107.3° |
| O2 | C20 | N7 | 120.8° | 125.0° |
| C20 | N7 | C27 | 120.7° | 122.7° |
| C20 | N7 | HN7 | 119.7° | 118.7° |
| O3 | C21 | O4 | 120.0° | 122.9° |
| C21 | O4 | HO4 | 109.5° | 115.2° |
| C23 | C22 | C26 | 112.8° | 110.2° |
| C23 | C22 | N6 | 107.4° | 112.4° |
| C23 | C22 | H22 | 108.8° | 112.2° |
| C22 | C23 | C24 | 112.6° | 113.4° |
| C22 | C23 | H231 | 108.5° | 109.3° |
| C22 | C23 | H232 | 107.7° | 109.8° |
| C26 | C22 | N6 | 110.2° | 106.5° |
| C26 | C22 | H22 | 106.0° | 109.2° |
| C22 | C26 | O8 | 117.3° | 111.8° |
| C22 | C26 | O9 | 123.3° | 125.3° |
| N6 | C22 | H22 | 111.6° | 106.0° |
| C22 | N6 | C30 | 118.1° | 122.6° |
| C22 | N6 | HN6 | 120.9° | 118.7° |
| C24 | C23 | H231 | 108.4° | 108.3° |
| C24 | C23 | H232 | 107.8° | 109.6° |
| C23 | C24 | C25 | 109.6° | 113.6° |
| C23 | C24 | H241 | 109.4° | 110.7° |
| C23 | C24 | H242 | 109.4° | 108.7° |
| H231 | C23 | H232 | 111.9° | 106.1° |
| C25 | C24 | H241 | 109.4° | 109.3° |
| C25 | C24 | H242 | 109.4° | 106.9° |
| C24 | C25 | O6 | 123.4° | 123.3° |
| C24 | C25 | N8 | 88.1° | 111.6° |
| H241 | C24 | H242 | 109.6° | 107.3° |
| O6 | C25 | N8 | 59.2° | 125.1° |
| C25 | N8 | C32 | 90.0° | 122.6° |
| C25 | N8 | HN8 | 90.0° | 118.7° |
| O8 | C26 | O9 | 119.3° | 122.9° |
| C26 | O8 | HO8 | 109.5° | 115.2° |
| C32 | N8 | HN8 | 90.0° | 118.7° |
| N8 | C32 | C33 | 90.0° | 112.1° |
| N8 | C32 | C36 | 90.0° | 108.1° |
| N8 | C32 | H32 | 90.0° | 107.2° |
| C28 | C27 | C31 | 112.3° | 110.3° |
| C28 | C27 | N7 | 110.0° | 112.5° |
| C28 | C27 | H27 | 108.3° | 112.2° |
| C27 | C28 | C29 | 109.8° | 113.4° |
| C27 | C28 | H281 | 109.4° | 109.3° |
| C27 | C28 | H282 | 109.3° | 109.8° |
| C31 | C27 | N7 | 112.4° | 106.5° |
| C31 | C27 | H27 | 105.6° | 109.1° |
| C27 | C31 | O11 | 116.7° | 125.2° |
| C27 | C31 | O12 | 123.7° | 111.9° |
| N7 | C27 | H27 | 108.1° | 106.1° |
| C27 | N7 | HN7 | 119.7° | 118.6° |
| C29 | C28 | H281 | 109.4° | 108.4° |
| C29 | C28 | H282 | 109.3° | 109.6° |
| C28 | C29 | C30 | 110.4° | 113.6° |
| C28 | C29 | H291 | 109.2° | 110.7° |
| C28 | C29 | H292 | 109.0° | 108.8° |
| H281 | C28 | H282 | 109.7° | 106.1° |
| C30 | C29 | H291 | 109.2° | 109.3° |
| C30 | C29 | H292 | 109.0° | 106.8° |
| C29 | C30 | O10 | 124.9° | 123.3° |
| C29 | C30 | N6 | 114.5° | 111.6° |
| H291 | C29 | H292 | 110.2° | 107.3° |
| O10 | C30 | N6 | 120.5° | 125.1° |
| C30 | N6 | HN6 | 121.0° | 118.7° |
| O11 | C31 | O12 | 119.6° | 122.8° |
| C31 | O12 | HO2 | 109.5° | 115.2° |
| O7 | C35 | O13 | 90.0° | 123.3° |
| O7 | C35 | C34 | 90.0° | 123.9° |
| C35 | O13 | HO3 | 90.0° | 115.1° |
| O13 | C35 | C34 | 90.0° | 112.8° |
| C36 | O14 | HO5 | 90.0° | 115.3° |
| O14 | C36 | O15 | 90.0° | 122.6° |
| O14 | C36 | C32 | 90.0° | 112.0° |
| O15 | C36 | C32 | 90.0° | 125.4° |
| C33 | C32 | C36 | 90.0° | 112.2° |
| C33 | C32 | H32 | 90.0° | 109.2° |
| C32 | C33 | C34 | 90.0° | 116.2° |
| C32 | C33 | H331 | 90.0° | 108.9° |
| C32 | C33 | H332 | 90.0° | 108.3° |
| C36 | C32 | H32 | 90.0° | 107.8° |
| C34 | C33 | H331 | 90.0° | 109.8° |
| C34 | C33 | H332 | 90.0° | 107.3° |
| C33 | C34 | C35 | 90.0° | 113.9° |
| C33 | C34 | H341 | 90.0° | 111.3° |
| C33 | C34 | H342 | 90.0° | 109.7° |
| H331 | C33 | H332 | 90.0° | 105.9° |
| C35 | C34 | H341 | 90.0° | 108.5° |
| C35 | C34 | H342 | 90.0° | 107.3° |
| H341 | C34 | H342 | 90.0° | 105.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C5 | HN1 | 180.0° | 179.9° |
| N1 | C1 | N2 | N4 | 177.0° | 180.0° |
| N1 | C1 | N2 | C3 | 1.2° | 0.0° |
| C1 | N1 | C5 | C4 | 2.3° | 0.1° |
| C1 | N1 | C5 | O1 | 172.9° | 180.0° |
| N1 | C1 | N4 | HN41 | 1.5° | 2.9° |
| N1 | C1 | N4 | HN42 | 178.5° | 177.0° |
| C5 | N1 | C1 | N2 | 4.8° | 0.1° |
| C5 | N1 | C1 | N4 | 178.2° | 179.9° |
| N1 | C5 | C4 | C3 | 3.6° | 0.0° |
| N1 | C5 | C4 | O1 | 174.6° | 179.9° |
| N1 | C5 | C4 | C7 | 172.7° | 180.0° |
| HN1 | N1 | C1 | N2 | 175.2° | 180.0° |
| HN1 | N1 | C1 | N4 | 1.8° | 0.0° |
| HN1 | N1 | C5 | C4 | 177.7° | 180.0° |
| HN1 | N1 | C5 | O1 | 7.1° | 0.1° |
| C1 | N2 | C3 | C4 | 4.9° | 0.0° |
| C1 | N2 | C3 | N3 | 175.0° | 180.0° |
| N2 | C1 | N4 | HN41 | 178.6° | 177.1° |
| N2 | C1 | N4 | HN42 | 1.4° | 2.9° |
| N4 | C1 | N2 | C3 | 178.3° | 180.0° |
| C1 | N4 | HN41 | HN42 | 180.0° | 180.0° |
| N2 | C3 | C4 | N3 | 171.6° | 180.0° |
| N2 | C3 | C4 | C5 | 7.4° | 0.0° |
| N2 | C3 | C4 | C7 | 169.8° | 180.0° |
| N2 | C3 | N3 | C6 | 169.2° | 180.0° |
| N2 | C3 | N3 | HN3 | 10.8° | 0.1° |
| C3 | C4 | C5 | C7 | 176.3° | 180.0° |
| C3 | C4 | C5 | O1 | 178.2° | 180.0° |
| C4 | C3 | N3 | C6 | 2.0° | 0.0° |
| C4 | C3 | N3 | HN3 | 178.0° | 180.0° |
| C3 | C4 | C7 | C6 | 1.0° | 0.0° |
| C3 | C4 | C7 | C8 | 177.6° | 179.9° |
| N3 | C3 | C4 | C5 | 179.0° | 180.0° |
| N3 | C3 | C4 | C7 | 1.8° | 0.0° |
| C3 | N3 | C6 | HN3 | 180.0° | 180.0° |
| C3 | N3 | C6 | C7 | 1.3° | 0.0° |
| C3 | N3 | C6 | HC6 | 178.7° | 180.0° |
| C5 | C4 | C7 | C6 | 177.6° | 180.0° |
| C5 | C4 | C7 | C8 | 0.9° | 0.1° |
| C7 | C4 | C5 | O1 | 1.9° | 0.0° |
| C4 | C7 | C6 | N3 | 0.2° | 0.0° |
| C4 | C7 | C6 | C8 | 178.6° | 179.9° |
| C4 | C7 | C6 | HC6 | 179.8° | 180.0° |
| C4 | C7 | C8 | C9 | 117.1° | 89.9° |
| C4 | C7 | C8 | HC81 | 122.9° | 148.4° |
| C4 | C7 | C8 | HC82 | 1.8° | 33.6° |
| N3 | C6 | C7 | HC6 | 180.0° | 180.0° |
| N3 | C6 | C7 | C8 | 178.9° | 179.9° |
| HN3 | N3 | C6 | C7 | 178.7° | 180.0° |
| HN3 | N3 | C6 | HC6 | 1.3° | 0.0° |
| C6 | C7 | C8 | C9 | 61.3° | 90.0° |
| C6 | C7 | C8 | HC81 | 58.7° | 31.7° |
| C6 | C7 | C8 | HC82 | 179.9° | 146.5° |
| HC6 | C6 | C7 | C8 | 1.2° | 0.1° |
| C7 | C8 | C9 | HC81 | 120.0° | 120.9° |
| C7 | C8 | C9 | HC82 | 118.9° | 123.4° |
| C7 | C8 | HC81 | HC82 | 118.9° | 117.5° |
| C7 | C8 | C9 | C10 | 71.1° | 179.1° |
| C7 | C8 | C9 | HC91 | 48.9° | 59.3° |
| C7 | C8 | C9 | HC92 | 169.6° | 54.4° |
| C9 | C8 | HC81 | HC82 | 118.9° | 118.6° |
| C8 | C9 | C10 | HC91 | 120.0° | 121.1° |
| C8 | C9 | C10 | HC92 | 119.3° | 124.1° |
| C8 | C9 | HC91 | HC92 | 119.3° | 116.8° |
| C8 | C9 | C10 | C11 | 92.0° | 90.0° |
| C8 | C9 | C10 | C15 | 89.0° | 90.0° |
| HC81 | C8 | C9 | C10 | 168.9° | 60.0° |
| HC81 | C8 | C9 | HC91 | 71.1° | 61.6° |
| HC81 | C8 | C9 | HC92 | 49.6° | 175.3° |
| HC82 | C8 | C9 | C10 | 47.7° | 55.7° |
| HC82 | C8 | C9 | HC91 | 167.8° | 177.4° |
| HC82 | C8 | C9 | HC92 | 71.5° | 69.0° |
| C10 | C9 | HC91 | HC92 | 119.3° | 118.6° |
| C9 | C10 | C11 | C15 | 179.0° | 180.0° |
| C9 | C10 | C11 | C12 | 178.9° | 180.0° |
| C9 | C10 | C11 | H11 | 1.2° | 0.0° |
| C9 | C10 | C15 | C14 | 178.9° | 180.0° |
| C9 | C10 | C15 | H15 | 1.2° | 0.1° |
| HC91 | C9 | C10 | C11 | 28.0° | 31.1° |
| HC91 | C9 | C10 | C15 | 151.0° | 148.9° |
| HC92 | C9 | C10 | C11 | 148.7° | 145.9° |
| HC92 | C9 | C10 | C15 | 30.3° | 34.1° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | H12 | 179.9° | 179.9° |
| C11 | C10 | C15 | C14 | 0.2° | 0.1° |
| C11 | C10 | C15 | H15 | 179.8° | 180.0° |
| C15 | C10 | C11 | C12 | 0.2° | 0.0° |
| C15 | C10 | C11 | H11 | 179.8° | 180.0° |
| C10 | C15 | C14 | C13 | 0.1° | 0.0° |
| C10 | C15 | C14 | H15 | 180.0° | 179.9° |
| C10 | C15 | C14 | H14 | 179.9° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 179.8° |
| C11 | C12 | C13 | C14 | 0.4° | 0.0° |
| C11 | C12 | C13 | C16 | 173.1° | 180.0° |
| H11 | C11 | C12 | C13 | 179.9° | 180.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.1° |
| C12 | C13 | C14 | C16 | 173.5° | 179.9° |
| C12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C12 | C13 | C14 | H14 | 179.6° | 180.0° |
| C12 | C13 | C16 | N5 | 169.4° | 153.1° |
| C12 | C13 | C16 | O5 | 7.3° | 25.9° |
| H12 | C12 | C13 | C14 | 179.6° | 179.9° |
| H12 | C12 | C13 | C16 | 6.9° | 0.2° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| C14 | C13 | C16 | N5 | 3.9° | 27.0° |
| C14 | C13 | C16 | O5 | 179.3° | 154.1° |
| C16 | C13 | C14 | C15 | 173.1° | 179.9° |
| C16 | C13 | C14 | H14 | 6.9° | 0.1° |
| C13 | C16 | N5 | O5 | 177.0° | 178.9° |
| C13 | C16 | N5 | C17 | 176.7° | 178.8° |
| C13 | C16 | N5 | HN5 | 3.3° | 3.1° |
| H14 | C14 | C15 | H15 | 0.1° | 0.0° |
| C16 | N5 | C17 | C18 | 70.9° | 152.9° |
| C16 | N5 | C17 | C21 | 168.9° | 86.2° |
| C16 | N5 | C17 | HN5 | 180.0° | 175.9° |
| C16 | N5 | C17 | H17 | 48.5° | 30.0° |
| O5 | C16 | N5 | C17 | 0.3° | 0.1° |
| O5 | C16 | N5 | HN5 | 179.7° | 175.9° |
| C18 | C17 | C21 | N5 | 120.4° | 122.3° |
| C18 | C17 | C21 | H17 | 119.4° | 123.6° |
| C18 | C17 | N5 | H17 | 119.4° | 122.9° |
| C17 | C18 | C19 | H181 | 120.0° | 121.5° |
| C17 | C18 | C19 | H182 | 120.4° | 123.0° |
| C17 | C18 | H181 | H182 | 120.4° | 118.3° |
| C17 | C18 | C19 | C20 | 177.8° | 178.5° |
| C17 | C18 | C19 | H191 | 57.8° | 55.0° |
| C17 | C18 | C19 | H192 | 62.7° | 62.7° |
| C18 | C17 | C21 | O3 | 65.6° | 86.4° |
| C18 | C17 | C21 | O4 | 114.1° | 91.4° |
| C18 | C17 | N5 | HN5 | 109.1° | 23.0° |
| C21 | C17 | N5 | H17 | 120.4° | 116.2° |
| C21 | C17 | C18 | C19 | 61.1° | 179.0° |
| C21 | C17 | C18 | H181 | 58.9° | 60.0° |
| C21 | C17 | C18 | H182 | 178.5° | 56.0° |
| C17 | C21 | O3 | O4 | 179.6° | 177.5° |
| C17 | C21 | O4 | HO4 | 179.6° | 177.7° |
| C21 | C17 | N5 | HN5 | 11.1° | 97.9° |
| N5 | C17 | C18 | C19 | 58.2° | 62.3° |
| N5 | C17 | C18 | H181 | 178.2° | 58.8° |
| N5 | C17 | C18 | H182 | 62.2° | 174.8° |
| N5 | C17 | C21 | O3 | 174.1° | 35.9° |
| N5 | C17 | C21 | O4 | 6.3° | 146.3° |
| H17 | C17 | C18 | C19 | 178.4° | 57.1° |
| H17 | C17 | C18 | H181 | 61.6° | 178.1° |
| H17 | C17 | C18 | H182 | 58.1° | 65.9° |
| H17 | C17 | C21 | O3 | 53.8° | 150.0° |
| H17 | C17 | C21 | O4 | 126.5° | 32.3° |
| H17 | C17 | N5 | HN5 | 131.5° | 145.9° |
| C19 | C18 | H181 | H182 | 120.4° | 117.6° |
| C18 | C19 | C20 | H191 | 120.0° | 124.2° |
| C18 | C19 | C20 | H192 | 119.5° | 119.9° |
| C18 | C19 | H191 | H192 | 119.4° | 118.5° |
| C18 | C19 | C20 | O2 | 95.8° | 1.3° |
| C18 | C19 | C20 | N7 | 88.2° | 180.0° |
| H181 | C18 | C19 | C20 | 62.2° | 60.0° |
| H181 | C18 | C19 | H191 | 177.8° | 176.5° |
| H181 | C18 | C19 | H192 | 57.3° | 58.9° |
| H182 | C18 | C19 | C20 | 57.4° | 55.4° |
| H182 | C18 | C19 | H191 | 62.6° | 68.1° |
| H182 | C18 | C19 | H192 | 176.9° | 174.3° |
| C20 | C19 | H191 | H192 | 119.5° | 115.6° |
| C19 | C20 | O2 | N7 | 175.9° | 178.5° |
| C19 | C20 | N7 | C27 | 174.6° | 178.8° |
| C19 | C20 | N7 | HN7 | 5.4° | 1.3° |
| H191 | C19 | C20 | O2 | 24.3° | 125.5° |
| H191 | C19 | C20 | N7 | 151.8° | 55.8° |
| H192 | C19 | C20 | O2 | 144.8° | 118.6° |
| H192 | C19 | C20 | N7 | 31.2° | 60.1° |
| O2 | C20 | N7 | C27 | 1.6° | 0.1° |
| O2 | C20 | N7 | HN7 | 178.5° | 180.0° |
| C20 | N7 | C27 | C28 | 170.2° | 152.9° |
| C20 | N7 | C27 | C31 | 63.9° | 86.2° |
| C20 | N7 | C27 | HN7 | 180.0° | 179.9° |
| C20 | N7 | C27 | H27 | 52.2° | 29.9° |
| O3 | C21 | O4 | HO4 | 0.0° | 0.1° |
| C23 | C22 | C26 | N6 | 120.0° | 122.2° |
| C23 | C22 | C26 | H22 | 119.1° | 123.7° |
| C23 | C22 | N6 | H22 | 119.2° | 122.9° |
| C22 | C23 | C24 | H231 | 120.0° | 121.5° |
| C22 | C23 | C24 | H232 | 118.6° | 123.1° |
| C22 | C23 | H231 | H232 | 118.7° | 118.3° |
| C22 | C23 | C24 | C25 | 179.5° | 58.5° |
| C22 | C23 | C24 | H241 | 59.5° | 65.0° |
| C22 | C23 | C24 | H242 | 60.6° | 177.3° |
| C23 | C22 | C26 | O8 | 132.9° | 91.3° |
| C23 | C22 | C26 | O9 | 50.4° | 86.3° |
| C23 | C22 | N6 | C30 | 92.2° | 152.9° |
| C23 | C22 | N6 | HN6 | 87.8° | 27.1° |
| C26 | C22 | N6 | H22 | 117.5° | 116.2° |
| C26 | C22 | C23 | C24 | 57.9° | 179.0° |
| C26 | C22 | C23 | H231 | 177.8° | 60.0° |
| C26 | C22 | C23 | H232 | 60.8° | 56.0° |
| C22 | C26 | O8 | O9 | 176.8° | 177.7° |
| C22 | C26 | O8 | HO8 | 176.8° | 177.7° |
| C26 | C22 | N6 | C30 | 144.6° | 86.2° |
| C26 | C22 | N6 | HN6 | 35.4° | 93.8° |
| N6 | C22 | C23 | C24 | 179.5° | 62.3° |
| N6 | C22 | C23 | H231 | 60.6° | 58.7° |
| N6 | C22 | C23 | H232 | 60.8° | 174.7° |
| N6 | C22 | C26 | O8 | 107.0° | 146.4° |
| N6 | C22 | C26 | O9 | 69.6° | 35.9° |
| C22 | N6 | C30 | C29 | 176.7° | 178.7° |
| C22 | N6 | C30 | O10 | 0.5° | 0.0° |
| C22 | N6 | C30 | HN6 | 180.0° | 180.0° |
| H22 | C22 | C23 | C24 | 59.6° | 57.1° |
| H22 | C22 | C23 | H231 | 60.4° | 178.1° |
| H22 | C22 | C23 | H232 | 178.2° | 65.9° |
| H22 | C22 | C26 | O8 | 13.9° | 32.4° |
| H22 | C22 | C26 | O9 | 169.5° | 150.0° |
| H22 | C22 | N6 | C30 | 27.1° | 30.0° |
| H22 | C22 | N6 | HN6 | 153.0° | 150.0° |
| C24 | C23 | H231 | H232 | 118.7° | 117.7° |
| C23 | C24 | C25 | H241 | 120.0° | 124.3° |
| C23 | C24 | C25 | H242 | 120.0° | 119.9° |
| C23 | C24 | H241 | H242 | 120.0° | 118.5° |
| C23 | C24 | C25 | O6 | 24.1° | 1.2° |
| C23 | C24 | C25 | N8 | 26.4° | 180.0° |
| H231 | C23 | C24 | C25 | 60.5° | 180.0° |
| H231 | C23 | C24 | H241 | 179.5° | 56.5° |
| H231 | C23 | C24 | H242 | 59.4° | 61.2° |
| H232 | C23 | C24 | C25 | 60.8° | 64.6° |
| H232 | C23 | C24 | H241 | 59.2° | 171.9° |
| H232 | C23 | C24 | H242 | 179.2° | 54.2° |
| C25 | C24 | H241 | H242 | 119.9° | 115.6° |
| C24 | C25 | O6 | N8 | 64.0° | 178.6° |
| C24 | C25 | N8 | C32 | 90.0° | 178.7° |
| C24 | C25 | N8 | HN8 | 90.0° | 1.3° |
| H241 | C24 | C25 | O6 | 144.1° | 125.5° |
| H241 | C24 | C25 | N8 | 93.6° | 55.7° |
| H242 | C24 | C25 | O6 | 95.8° | 118.7° |
| H242 | C24 | C25 | N8 | 146.4° | 60.1° |
| O6 | C25 | N8 | C32 | 90.0° | 0.0° |
| O6 | C25 | N8 | HN8 | 90.0° | 180.0° |
| C25 | N8 | C32 | HN8 | 90.0° | 180.0° |
| C25 | N8 | C32 | C33 | 90.0° | 89.9° |
| C25 | N8 | C32 | C36 | 90.0° | 145.9° |
| C25 | N8 | C32 | H32 | 90.0° | 30.0° |
| O9 | C26 | O8 | HO8 | 0.0° | 0.0° |
| N8 | C32 | C36 | O14 | 90.0° | 4.6° |
| N8 | C32 | C36 | O15 | 90.0° | 175.5° |
| N8 | C32 | C33 | C36 | 90.0° | 121.9° |
| N8 | C32 | C33 | H32 | 90.0° | 118.6° |
| N8 | C32 | C36 | H32 | 90.0° | 115.5° |
| N8 | C32 | C33 | C34 | 90.0° | 57.4° |
| N8 | C32 | C33 | H331 | 90.0° | 178.1° |
| N8 | C32 | C33 | H332 | 90.0° | 63.4° |
| HN8 | N8 | C32 | C33 | 90.0° | 90.1° |
| HN8 | N8 | C32 | C36 | 90.0° | 34.1° |
| HN8 | N8 | C32 | H32 | 90.0° | 150.0° |
| C28 | C27 | C31 | N7 | 124.7° | 122.3° |
| C28 | C27 | C31 | H27 | 117.8° | 123.6° |
| C28 | C27 | N7 | H27 | 118.0° | 122.9° |
| C27 | C28 | C29 | H281 | 120.0° | 121.6° |
| C27 | C28 | C29 | H282 | 119.9° | 123.1° |
| C27 | C28 | H281 | H282 | 119.8° | 118.3° |
| C27 | C28 | C29 | C30 | 166.8° | 178.5° |
| C27 | C28 | C29 | H291 | 73.2° | 55.0° |
| C27 | C28 | C29 | H292 | 47.2° | 62.7° |
| C28 | C27 | C31 | O11 | 90.0° | 86.3° |
| C28 | C27 | C31 | O12 | 89.4° | 91.3° |
| C28 | C27 | N7 | HN7 | 9.8° | 27.0° |
| C31 | C27 | N7 | H27 | 116.1° | 116.2° |
| C31 | C27 | C28 | C29 | 56.2° | 179.0° |
| C31 | C27 | C28 | H281 | 176.2° | 60.0° |
| C31 | C27 | C28 | H282 | 63.7° | 56.0° |
| C27 | C31 | O11 | O12 | 179.4° | 177.4° |
| C27 | C31 | O12 | HO2 | 179.4° | 177.7° |
| C31 | C27 | N7 | HN7 | 116.1° | 93.8° |
| N7 | C27 | C28 | C29 | 177.9° | 62.3° |
| N7 | C27 | C28 | H281 | 57.8° | 58.8° |
| N7 | C27 | C28 | H282 | 62.3° | 174.7° |
| N7 | C27 | C31 | O11 | 145.4° | 36.0° |
| N7 | C27 | C31 | O12 | 35.2° | 146.4° |
| H27 | C27 | C28 | C29 | 60.0° | 57.1° |
| H27 | C27 | C28 | H281 | 60.0° | 178.2° |
| H27 | C27 | C28 | H282 | 179.9° | 65.8° |
| H27 | C27 | C31 | O11 | 27.8° | 150.1° |
| H27 | C27 | C31 | O12 | 152.8° | 32.3° |
| H27 | C27 | N7 | HN7 | 127.8° | 150.0° |
| C29 | C28 | H281 | H282 | 119.9° | 117.6° |
| C28 | C29 | C30 | H291 | 120.0° | 124.2° |
| C28 | C29 | C30 | H292 | 119.6° | 119.9° |
| C28 | C29 | H291 | H292 | 119.7° | 118.6° |
| C28 | C29 | C30 | O10 | 31.1° | 1.2° |
| C28 | C29 | C30 | N6 | 145.9° | 180.0° |
| H281 | C28 | C29 | C30 | 46.8° | 60.0° |
| H281 | C28 | C29 | H291 | 166.8° | 176.5° |
| H281 | C28 | C29 | H292 | 72.8° | 58.8° |
| H282 | C28 | C29 | C30 | 73.3° | 55.4° |
| H282 | C28 | C29 | H291 | 46.7° | 68.1° |
| H282 | C28 | C29 | H292 | 167.1° | 174.2° |
| C30 | C29 | H291 | H292 | 119.6° | 115.5° |
| C29 | C30 | O10 | N6 | 176.9° | 178.6° |
| C29 | C30 | N6 | HN6 | 3.4° | 1.2° |
| H291 | C29 | C30 | O10 | 88.9° | 125.5° |
| H291 | C29 | C30 | N6 | 94.1° | 55.8° |
| H292 | C29 | C30 | O10 | 150.8° | 118.7° |
| H292 | C29 | C30 | N6 | 26.3° | 60.1° |
| O10 | C30 | N6 | HN6 | 179.4° | 180.0° |
| O11 | C31 | O12 | HO2 | 0.0° | 0.0° |
| O7 | C35 | O13 | C34 | 90.0° | 179.3° |
| O7 | C35 | O13 | HO3 | 90.0° | 0.1° |
| O7 | C35 | C34 | C33 | 90.0° | 4.6° |
| O7 | C35 | C34 | H341 | 90.0° | 120.0° |
| O7 | C35 | C34 | H342 | 90.0° | 126.3° |
| O13 | C35 | C34 | C33 | 90.0° | 176.1° |
| O13 | C35 | C34 | H341 | 90.0° | 59.3° |
| O13 | C35 | C34 | H342 | 90.0° | 54.5° |
| HO3 | O13 | C35 | C34 | 90.0° | 179.4° |
| O14 | C36 | O15 | C32 | 90.0° | 179.8° |
| O14 | C36 | C32 | C33 | 90.0° | 119.6° |
| O14 | C36 | C32 | H32 | 90.0° | 120.1° |
| HO5 | O14 | C36 | O15 | 90.0° | 0.0° |
| HO5 | O14 | C36 | C32 | 90.0° | 179.9° |
| O15 | C36 | C32 | C33 | 90.0° | 60.3° |
| O15 | C36 | C32 | H32 | 90.0° | 60.0° |
| C33 | C32 | C36 | H32 | 90.0° | 120.3° |
| C32 | C33 | C34 | H331 | 90.0° | 124.0° |
| C32 | C33 | C34 | H332 | 90.0° | 121.3° |
| C32 | C33 | H331 | H332 | 90.0° | 116.3° |
| C32 | C33 | C34 | C35 | 90.0° | 175.9° |
| C32 | C33 | C34 | H341 | 90.0° | 61.0° |
| C32 | C33 | C34 | H342 | 90.0° | 55.6° |
| C36 | C32 | C33 | C34 | 90.0° | 64.5° |
| C36 | C32 | C33 | H331 | 90.0° | 60.0° |
| C36 | C32 | C33 | H332 | 90.0° | 174.7° |
| H32 | C32 | C33 | C34 | 90.0° | 176.0° |
| H32 | C32 | C33 | H331 | 90.0° | 59.5° |
| H32 | C32 | C33 | H332 | 90.0° | 55.3° |
| C34 | C33 | H331 | H332 | 90.0° | 115.5° |
| C33 | C34 | C35 | H341 | 90.0° | 124.6° |
| C33 | C34 | C35 | H342 | 90.0° | 121.6° |
| C33 | C34 | H341 | H342 | 90.0° | 119.1° |
| H331 | C33 | C34 | C35 | 90.0° | 60.0° |
| H331 | C33 | C34 | H341 | 90.0° | 63.0° |
| H331 | C33 | C34 | H342 | 90.0° | 179.7° |
| H332 | C33 | C34 | C35 | 90.0° | 54.6° |
| H332 | C33 | C34 | H341 | 90.0° | 177.7° |
| H332 | C33 | C34 | H342 | 90.0° | 65.7° |
| C35 | C34 | H341 | H342 | 90.0° | 114.8° |
