42O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | doub | 1.36Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.41Å | 1.41Å | Aromatic |
| C21 | C22 | doub | 1.36Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.41Å | Aromatic |
| C18 | C23 | sing | 1.42Å | 1.42Å | Aromatic |
| C17 | C16 | sing | 1.36Å | 1.40Å | Aromatic |
| O26 | C25 | doub | 1.22Å | 1.22Å | |
| C22 | C23 | sing | 1.41Å | 1.41Å | Aromatic |
| C23 | C14 | doub | 1.41Å | 1.41Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C25 | C24 | sing | 1.39Å | 1.42Å | |
| C25 | N27 | sing | 1.37Å | 1.40Å | |
| C24 | C12 | doub | 1.38Å | 1.34Å | |
| C14 | C15 | sing | 1.36Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.54Å | |
| O01 | C02 | doub | 1.21Å | 1.26Å | |
| C02 | C04 | sing | 1.51Å | 1.52Å | |
| C02 | O03 | sing | 1.34Å | 1.26Å | |
| N27 | C04 | sing | 1.46Å | 1.47Å | |
| N27 | C07 | sing | 1.36Å | 1.40Å | |
| C04 | C05 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C12 | C08 | sing | 1.39Å | 1.45Å | |
| C07 | C08 | doub | 1.39Å | 1.38Å | |
| C07 | S06 | sing | 1.77Å | 1.75Å | |
| C08 | C09 | sing | 1.51Å | 1.54Å | |
| C05 | S06 | sing | 1.82Å | 1.81Å | |
| C09 | C10 | sing | 1.53Å | 1.52Å | |
| C09 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| O03 | H1 | sing | 0.97Å | 0.95Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C20 | C21 | 120.3° | 121.0° |
| C20 | C19 | C18 | 119.9° | 119.7° |
| C20 | C19 | H191 | 120.0° | 120.2° |
| C19 | C20 | H201 | 119.9° | 119.5° |
| C20 | C21 | C22 | 120.5° | 121.0° |
| C21 | C20 | H201 | 119.9° | 119.5° |
| C20 | C21 | H211 | 119.7° | 119.5° |
| C19 | C18 | C17 | 120.7° | 121.3° |
| C19 | C18 | C23 | 120.1° | 119.3° |
| C18 | C19 | H191 | 120.1° | 120.1° |
| C21 | C22 | C23 | 120.3° | 119.7° |
| C22 | C21 | H211 | 119.7° | 119.5° |
| C21 | C22 | H221 | 119.9° | 120.2° |
| C17 | C18 | C23 | 119.2° | 119.3° |
| C18 | C17 | C16 | 119.7° | 119.7° |
| C18 | C17 | H171 | 120.2° | 120.2° |
| C18 | C23 | C22 | 118.9° | 119.3° |
| C18 | C23 | C14 | 119.9° | 119.4° |
| C17 | C16 | C15 | 120.5° | 121.0° |
| C17 | C16 | H161 | 119.7° | 119.5° |
| C16 | C17 | H171 | 120.2° | 120.2° |
| O26 | C25 | C24 | 125.0° | 119.2° |
| O26 | C25 | N27 | 119.2° | 119.1° |
| C22 | C23 | C14 | 121.2° | 121.3° |
| C23 | C22 | H221 | 119.9° | 120.1° |
| C23 | C14 | C15 | 120.0° | 119.6° |
| C23 | C14 | C13 | 120.0° | 120.2° |
| C16 | C15 | C14 | 120.7° | 121.0° |
| C16 | C15 | H151 | 119.7° | 119.5° |
| C15 | C16 | H161 | 119.8° | 119.5° |
| C24 | C25 | N27 | 115.8° | 121.7° |
| C25 | C24 | C12 | 123.5° | 119.7° |
| C25 | C24 | H241 | 118.2° | 120.2° |
| C25 | N27 | C04 | 122.9° | 124.8° |
| C25 | N27 | C07 | 122.4° | 118.6° |
| C24 | C12 | C13 | 121.5° | 120.8° |
| C24 | C12 | C08 | 120.1° | 118.4° |
| C12 | C24 | H241 | 118.3° | 120.1° |
| C15 | C14 | C13 | 120.0° | 120.2° |
| C14 | C15 | H151 | 119.7° | 119.5° |
| C14 | C13 | C12 | 109.5° | 109.4° |
| C14 | C13 | H131 | 109.5° | 109.5° |
| C14 | C13 | H132 | 109.5° | 109.5° |
| O01 | C02 | C04 | 114.8° | 120.0° |
| O01 | C02 | O03 | 121.3° | 120.0° |
| C04 | C02 | O03 | 123.9° | 120.0° |
| C02 | C04 | N27 | 109.7° | 108.8° |
| C02 | C04 | C05 | 109.7° | 108.9° |
| C02 | C04 | H041 | 109.9° | 108.7° |
| C02 | O03 | H1 | 109.5° | 117.0° |
| C04 | N27 | C07 | 114.7° | 116.7° |
| N27 | C04 | C05 | 107.0° | 112.9° |
| N27 | C04 | H041 | 110.6° | 108.7° |
| N27 | C07 | C08 | 120.4° | 121.3° |
| N27 | C07 | S06 | 111.6° | 110.1° |
| C04 | C05 | S06 | 106.6° | 104.2° |
| C05 | C04 | H041 | 109.9° | 108.8° |
| C04 | C05 | H052 | 110.2° | 110.5° |
| C04 | C05 | H051 | 110.2° | 110.5° |
| C13 | C12 | C08 | 118.4° | 120.8° |
| C12 | C13 | H131 | 109.4° | 109.4° |
| C12 | C13 | H132 | 109.4° | 109.5° |
| C12 | C08 | C07 | 117.9° | 120.4° |
| C12 | C08 | C09 | 121.3° | 119.8° |
| C08 | C07 | S06 | 128.0° | 128.6° |
| C07 | C08 | C09 | 120.8° | 119.9° |
| C07 | S06 | C05 | 91.8° | 96.2° |
| C08 | C09 | C10 | 123.9° | 117.5° |
| C08 | C09 | C11 | 123.9° | 117.5° |
| C08 | C09 | H091 | 112.9° | 115.6° |
| S06 | C05 | H052 | 110.2° | 110.4° |
| S06 | C05 | H051 | 110.2° | 110.5° |
| C10 | C09 | C11 | 60.0° | 60.0° |
| C09 | C10 | C11 | 60.0° | 60.0° |
| C10 | C09 | H091 | 113.2° | 117.5° |
| C09 | C10 | H101 | 120.0° | 117.5° |
| C09 | C10 | H102 | 120.0° | 117.5° |
| C09 | C11 | C10 | 60.0° | 60.0° |
| C11 | C09 | H091 | 113.2° | 117.5° |
| C09 | C11 | H112 | 120.0° | 117.5° |
| C09 | C11 | H111 | 120.0° | 117.5° |
| C11 | C10 | H101 | 120.0° | 117.5° |
| C11 | C10 | H102 | 120.0° | 117.5° |
| C10 | C11 | H112 | 120.0° | 117.5° |
| C10 | C11 | H111 | 120.0° | 117.5° |
| H052 | C05 | H051 | 109.5° | 110.6° |
| H101 | C10 | H102 | 109.5° | 115.6° |
| H112 | C11 | H111 | 109.5° | 115.6° |
| H131 | C13 | H132 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C20 | C21 | H201 | 180.0° | 180.0° |
| C20 | C19 | C18 | H191 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C20 | C19 | C18 | C17 | 180.0° | 180.0° |
| C20 | C19 | C18 | C23 | 0.0° | 0.2° |
| C19 | C20 | C21 | H211 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.0° | 0.1° |
| C20 | C21 | C22 | H211 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.3° |
| C21 | C20 | C19 | H191 | 180.0° | 180.0° |
| C20 | C21 | C22 | H221 | 179.9° | 179.9° |
| C19 | C18 | C17 | C23 | 180.0° | 179.8° |
| C19 | C18 | C17 | C16 | 180.0° | 180.0° |
| C19 | C18 | C23 | C22 | 0.1° | 0.5° |
| C19 | C18 | C23 | C14 | 180.0° | 179.7° |
| C19 | C18 | C17 | H171 | 0.1° | 0.0° |
| C18 | C19 | C20 | H201 | 180.0° | 180.0° |
| C21 | C22 | C23 | C18 | 0.1° | 0.5° |
| C21 | C22 | C23 | H221 | 180.0° | 179.8° |
| C21 | C22 | C23 | C14 | 180.0° | 179.7° |
| C22 | C21 | C20 | H201 | 179.9° | 180.0° |
| C18 | C17 | C16 | H171 | 180.0° | 180.0° |
| C17 | C18 | C23 | C22 | 180.0° | 179.7° |
| C17 | C18 | C23 | C14 | 0.1° | 0.5° |
| C18 | C17 | C16 | C15 | 0.1° | 0.0° |
| C18 | C17 | C16 | H161 | 179.9° | 180.0° |
| C17 | C18 | C19 | H191 | 0.1° | 0.0° |
| C23 | C18 | C17 | C16 | 0.1° | 0.2° |
| C18 | C23 | C22 | C14 | 179.9° | 179.2° |
| C18 | C23 | C14 | C15 | 0.0° | 0.5° |
| C18 | C23 | C14 | C13 | 180.0° | 179.7° |
| C23 | C18 | C17 | H171 | 179.9° | 179.8° |
| C23 | C18 | C19 | H191 | 180.0° | 179.8° |
| C18 | C23 | C22 | H221 | 179.9° | 179.7° |
| C17 | C16 | C15 | H161 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.0° | 0.0° |
| C17 | C16 | C15 | H151 | 180.0° | 180.0° |
| O26 | C25 | C24 | N27 | 180.0° | 180.0° |
| O26 | C25 | C24 | C12 | 180.0° | 180.0° |
| O26 | C25 | N27 | C04 | 0.1° | 0.0° |
| O26 | C25 | N27 | C07 | 179.9° | 180.0° |
| O26 | C25 | C24 | H241 | 0.0° | 0.0° |
| C22 | C23 | C14 | C15 | 179.9° | 179.7° |
| C22 | C23 | C14 | C13 | 0.0° | 0.6° |
| C23 | C22 | C21 | H211 | 179.9° | 179.7° |
| C23 | C14 | C15 | C16 | 0.0° | 0.3° |
| C23 | C14 | C15 | C13 | 180.0° | 179.7° |
| C23 | C14 | C13 | C12 | 86.1° | 85.2° |
| C23 | C14 | C13 | H131 | 153.9° | 34.7° |
| C23 | C14 | C13 | H132 | 33.9° | 154.8° |
| C23 | C14 | C15 | H151 | 180.0° | 179.7° |
| C14 | C23 | C22 | H221 | 0.0° | 0.5° |
| C16 | C15 | C14 | H151 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 180.0° | 180.0° |
| C15 | C16 | C17 | H171 | 179.9° | 180.0° |
| C25 | C24 | C12 | H241 | 180.0° | 180.0° |
| C24 | C25 | N27 | C04 | 179.9° | 180.0° |
| C24 | C25 | N27 | C07 | 0.1° | 0.0° |
| C25 | C24 | C12 | C13 | 180.0° | 180.0° |
| C25 | C24 | C12 | C08 | 0.0° | 0.0° |
| N27 | C25 | C24 | C12 | 0.0° | 0.0° |
| C25 | N27 | C04 | C02 | 80.3° | 59.1° |
| C25 | N27 | C04 | C07 | 179.8° | 180.0° |
| C25 | N27 | C04 | C05 | 160.7° | 180.0° |
| C25 | N27 | C07 | C08 | 0.2° | 0.0° |
| C25 | N27 | C07 | S06 | 180.0° | 180.0° |
| C25 | N27 | C04 | H041 | 41.1° | 59.2° |
| N27 | C25 | C24 | H241 | 180.0° | 180.0° |
| C24 | C12 | C13 | C14 | 28.6° | 94.5° |
| C24 | C12 | C13 | C08 | 180.0° | 180.0° |
| C24 | C12 | C08 | C07 | 0.0° | 0.0° |
| C24 | C12 | C08 | C09 | 180.0° | 180.0° |
| C24 | C12 | C13 | H131 | 148.6° | 25.5° |
| C24 | C12 | C13 | H132 | 91.4° | 145.5° |
| C15 | C14 | C13 | C12 | 93.9° | 94.5° |
| C15 | C14 | C13 | H131 | 26.1° | 145.6° |
| C15 | C14 | C13 | H132 | 146.1° | 25.5° |
| C14 | C15 | C16 | H161 | 180.0° | 180.0° |
| C14 | C13 | C12 | H131 | 120.0° | 120.0° |
| C14 | C13 | C12 | H132 | 120.0° | 120.0° |
| C14 | C13 | C12 | C08 | 151.5° | 85.5° |
| C14 | C13 | H131 | H132 | 120.0° | 120.1° |
| C13 | C14 | C15 | H151 | 0.0° | 0.0° |
| O01 | C02 | C04 | O03 | 180.0° | 179.7° |
| O01 | C02 | C04 | N27 | 31.0° | 4.8° |
| O01 | C02 | C04 | C05 | 148.3° | 118.6° |
| O01 | C02 | C04 | H041 | 90.8° | 123.1° |
| O01 | C02 | O03 | H1 | 0.0° | 0.0° |
| C02 | C04 | N27 | C05 | 119.0° | 121.0° |
| C02 | C04 | N27 | H041 | 121.4° | 118.3° |
| C02 | C04 | N27 | C07 | 99.5° | 120.9° |
| C02 | C04 | C05 | H041 | 120.9° | 118.3° |
| C02 | C04 | C05 | S06 | 90.0° | 120.9° |
| C02 | C04 | C05 | H052 | 29.6° | 2.3° |
| C02 | C04 | C05 | H051 | 150.5° | 120.4° |
| C04 | C02 | O03 | H1 | 180.0° | 179.7° |
| O03 | C02 | C04 | N27 | 149.0° | 175.5° |
| O03 | C02 | C04 | C05 | 31.8° | 61.1° |
| O03 | C02 | C04 | H041 | 89.2° | 57.3° |
| N27 | C04 | C05 | H041 | 120.1° | 120.7° |
| C04 | N27 | C07 | C08 | 180.0° | 180.0° |
| C04 | N27 | C07 | S06 | 0.2° | 0.0° |
| N27 | C04 | C05 | S06 | 29.0° | 0.1° |
| N27 | C04 | C05 | H052 | 148.6° | 118.7° |
| N27 | C04 | C05 | H051 | 90.5° | 118.7° |
| C07 | N27 | C04 | C05 | 19.5° | 0.1° |
| N27 | C07 | C08 | C12 | 0.1° | 0.0° |
| N27 | C07 | C08 | S06 | 179.8° | 180.0° |
| N27 | C07 | C08 | C09 | 179.9° | 180.0° |
| N27 | C07 | S06 | C05 | 15.4° | 0.0° |
| C07 | N27 | C04 | H041 | 139.1° | 120.8° |
| C04 | C05 | S06 | C07 | 25.6° | 0.0° |
| C04 | C05 | S06 | H052 | 119.5° | 118.6° |
| C04 | C05 | S06 | H051 | 119.6° | 118.7° |
| C04 | C05 | H052 | H051 | 121.3° | 122.7° |
| C13 | C12 | C08 | C07 | 180.0° | 180.0° |
| C13 | C12 | C08 | C09 | 0.0° | 0.0° |
| C12 | C13 | H131 | H132 | 119.9° | 120.0° |
| C13 | C12 | C24 | H241 | 0.0° | 0.0° |
| C12 | C08 | C07 | C09 | 180.0° | 179.9° |
| C12 | C08 | C07 | S06 | 179.9° | 179.9° |
| C12 | C08 | C09 | C10 | 51.1° | 68.0° |
| C12 | C08 | C09 | C11 | 125.1° | 136.7° |
| C12 | C08 | C09 | H091 | 91.9° | 77.7° |
| C08 | C12 | C13 | H131 | 31.4° | 154.5° |
| C08 | C12 | C13 | H132 | 88.5° | 34.5° |
| C08 | C12 | C24 | H241 | 180.0° | 180.0° |
| C08 | C07 | S06 | C05 | 164.5° | 180.0° |
| C07 | C08 | C09 | C10 | 128.9° | 112.0° |
| C07 | C08 | C09 | C11 | 54.9° | 43.4° |
| C07 | C08 | C09 | H091 | 88.1° | 102.3° |
| S06 | C07 | C08 | C09 | 0.1° | 0.0° |
| C07 | S06 | C05 | H052 | 145.2° | 118.7° |
| C07 | S06 | C05 | H051 | 93.9° | 118.7° |
| C08 | C09 | C10 | C11 | 112.8° | 107.4° |
| C08 | C09 | C10 | H091 | 142.9° | 145.1° |
| C08 | C09 | C11 | H091 | 142.8° | 145.0° |
| C08 | C09 | C10 | H101 | 137.8° | 145.1° |
| C08 | C09 | C10 | H102 | 3.3° | 0.0° |
| C08 | C09 | C11 | H112 | 3.3° | 0.0° |
| C08 | C09 | C11 | H111 | 137.7° | 145.0° |
| S06 | C05 | C04 | H041 | 149.1° | 120.8° |
| S06 | C05 | H052 | H051 | 121.3° | 122.6° |
| C10 | C09 | C11 | H091 | 104.3° | 107.5° |
| C09 | C10 | C11 | H101 | 109.5° | 107.5° |
| C09 | C10 | C11 | H102 | 109.5° | 107.4° |
| C09 | C10 | H101 | H102 | 144.7° | 145.7° |
| C10 | C09 | C11 | H112 | 109.5° | 107.5° |
| C10 | C09 | C11 | H111 | 109.5° | 107.4° |
| C09 | C11 | H112 | H111 | 144.7° | 145.7° |
| C11 | C10 | H101 | H102 | 144.7° | 145.7° |
| C10 | C11 | H112 | H111 | 144.7° | 145.6° |
| H041 | C04 | C05 | H052 | 91.3° | 120.6° |
| H041 | C04 | C05 | H051 | 29.6° | 2.0° |
| H091 | C09 | C10 | H101 | 5.2° | 0.0° |
| H091 | C09 | C10 | H102 | 146.2° | 145.0° |
| H091 | C09 | C11 | H112 | 146.2° | 145.0° |
| H091 | C09 | C11 | H111 | 5.2° | 0.0° |
| H101 | C10 | C11 | H112 | 141.0° | 145.0° |
| H101 | C10 | C11 | H111 | 0.0° | 0.0° |
| H102 | C10 | C11 | H112 | 0.0° | 0.1° |
| H102 | C10 | C11 | H111 | 141.1° | 145.1° |
| H151 | C15 | C16 | H161 | 0.0° | 0.0° |
| H161 | C16 | C17 | H171 | 0.1° | 0.0° |
| H191 | C19 | C20 | H201 | 0.0° | 0.0° |
| H201 | C20 | C21 | H211 | 0.0° | 0.0° |
| H211 | C21 | C22 | H221 | 0.1° | 0.1° |
