RVS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C06 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.56Å | |
| C05 | C04 | sing | 1.53Å | 1.55Å | |
| C06 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.53Å | 1.56Å | |
| C07 | C08 | sing | 1.39Å | 1.41Å | Aromatic |
| C07 | C12 | sing | 1.51Å | 1.54Å | |
| C12 | C03 | sing | 1.53Å | 1.52Å | |
| C12 | N13 | sing | 1.47Å | 1.46Å | |
| O28 | C14 | doub | 1.22Å | 1.19Å | |
| C03 | C02 | sing | 1.51Å | 1.56Å | |
| C14 | N13 | sing | 1.35Å | 1.46Å | |
| C14 | C15 | sing | 1.48Å | 1.53Å | |
| O29 | C02 | doub | 1.21Å | 1.26Å | |
| C02 | O01 | sing | 1.34Å | 1.26Å | |
| C16 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | N21 | sing | 1.39Å | 1.43Å | |
| O27 | C22 | doub | 1.22Å | 1.18Å | |
| N21 | C22 | sing | 1.35Å | 1.43Å | |
| C22 | N23 | sing | 1.35Å | 1.44Å | |
| C26 | C24 | sing | 1.53Å | 1.55Å | |
| C26 | C25 | sing | 1.53Å | 1.53Å | |
| N23 | C24 | sing | 1.47Å | 1.44Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| N21 | H211 | sing | 0.97Å | 1.00Å | |
| N23 | H231 | sing | 0.97Å | 1.00Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C06 | 120.2° | 120.6° |
| C11 | C10 | C09 | 119.6° | 119.8° |
| C10 | C11 | H111 | 119.9° | 119.7° |
| C11 | C10 | H101 | 120.2° | 120.1° |
| C11 | C06 | C05 | 117.4° | 117.7° |
| C11 | C06 | C07 | 120.9° | 119.7° |
| C06 | C11 | H111 | 119.9° | 119.8° |
| C10 | C09 | C08 | 120.0° | 119.7° |
| C09 | C10 | H101 | 120.2° | 120.1° |
| C10 | C09 | H091 | 120.0° | 120.1° |
| C06 | C05 | C04 | 113.7° | 110.6° |
| C05 | C06 | C07 | 121.7° | 122.6° |
| C06 | C05 | H051 | 108.4° | 109.2° |
| C06 | C05 | H052 | 108.4° | 109.3° |
| C05 | C04 | C03 | 109.8° | 108.4° |
| C05 | C04 | H041 | 109.4° | 109.7° |
| C05 | C04 | H042 | 109.4° | 109.7° |
| C04 | C05 | H051 | 108.4° | 109.2° |
| C04 | C05 | H052 | 108.4° | 109.3° |
| C06 | C07 | C08 | 119.1° | 119.7° |
| C06 | C07 | C12 | 120.4° | 122.6° |
| C09 | C08 | C07 | 120.2° | 120.6° |
| C09 | C08 | H081 | 120.0° | 119.7° |
| C08 | C09 | H091 | 120.0° | 120.1° |
| C04 | C03 | C12 | 106.2° | 108.4° |
| C04 | C03 | C02 | 116.6° | 109.7° |
| C04 | C03 | H031 | 109.0° | 109.7° |
| C03 | C04 | H041 | 109.4° | 109.7° |
| C03 | C04 | H042 | 109.4° | 109.7° |
| C08 | C07 | C12 | 120.5° | 117.7° |
| C07 | C08 | H081 | 119.9° | 119.7° |
| C07 | C12 | C03 | 111.9° | 110.6° |
| C07 | C12 | N13 | 111.1° | 109.3° |
| C07 | C12 | H121 | 107.7° | 109.2° |
| C03 | C12 | N13 | 109.3° | 109.2° |
| C12 | C03 | C02 | 106.4° | 109.7° |
| C03 | C12 | H121 | 108.0° | 109.3° |
| C12 | C03 | H031 | 109.5° | 109.7° |
| C12 | N13 | C14 | 121.5° | 120.0° |
| N13 | C12 | H121 | 108.8° | 109.3° |
| C12 | N13 | H131 | 119.2° | 120.0° |
| O28 | C14 | N13 | 123.2° | 120.0° |
| O28 | C14 | C15 | 121.6° | 120.1° |
| C03 | C02 | O29 | 123.1° | 120.0° |
| C03 | C02 | O01 | 120.0° | 120.0° |
| C02 | C03 | H031 | 109.0° | 109.7° |
| N13 | C14 | C15 | 115.2° | 120.0° |
| C14 | N13 | H131 | 119.2° | 120.0° |
| C14 | C15 | C16 | 119.5° | 120.0° |
| C14 | C15 | C20 | 118.7° | 120.1° |
| O29 | C02 | O01 | 116.8° | 120.0° |
| C02 | O01 | H1 | 109.5° | 117.0° |
| C15 | C16 | C17 | 120.1° | 119.9° |
| C16 | C15 | C20 | 121.8° | 119.9° |
| C15 | C16 | H161 | 120.0° | 120.1° |
| C16 | C17 | C18 | 117.6° | 120.1° |
| C17 | C16 | H161 | 120.0° | 120.0° |
| C16 | C17 | H171 | 121.2° | 120.0° |
| C15 | C20 | C19 | 118.3° | 119.9° |
| C15 | C20 | H201 | 120.9° | 120.1° |
| C17 | C18 | C19 | 121.8° | 120.1° |
| C17 | C18 | N21 | 123.4° | 119.9° |
| C18 | C17 | H171 | 121.2° | 120.0° |
| C20 | C19 | C18 | 120.2° | 120.1° |
| C19 | C20 | H201 | 120.8° | 120.1° |
| C20 | C19 | H191 | 119.9° | 120.0° |
| C19 | C18 | N21 | 114.0° | 119.9° |
| C18 | C19 | H191 | 119.9° | 119.9° |
| C18 | N21 | C22 | 124.4° | 120.0° |
| C18 | N21 | H211 | 117.8° | 120.0° |
| O27 | C22 | N21 | 125.1° | 120.0° |
| O27 | C22 | N23 | 123.1° | 120.0° |
| N21 | C22 | N23 | 111.7° | 120.0° |
| C22 | N21 | H211 | 117.8° | 120.0° |
| C22 | N23 | C24 | 120.2° | 120.0° |
| C22 | N23 | H231 | 119.9° | 120.1° |
| C24 | C26 | C25 | 59.7° | 60.0° |
| C26 | C24 | N23 | 111.8° | 117.5° |
| C26 | C24 | C25 | 59.6° | 60.0° |
| C26 | C24 | H241 | 119.0° | 117.5° |
| C24 | C26 | H261 | 120.1° | 117.5° |
| C24 | C26 | H262 | 120.0° | 117.5° |
| C26 | C25 | C24 | 60.7° | 60.0° |
| C26 | C25 | H252 | 119.9° | 117.5° |
| C26 | C25 | H251 | 119.9° | 117.5° |
| C25 | C26 | H261 | 120.1° | 117.5° |
| C25 | C26 | H262 | 120.0° | 117.5° |
| N23 | C24 | C25 | 110.6° | 117.5° |
| N23 | C24 | H241 | 121.3° | 115.6° |
| C24 | N23 | H231 | 119.9° | 120.0° |
| C25 | C24 | H241 | 119.3° | 117.5° |
| C24 | C25 | H252 | 119.8° | 117.5° |
| C24 | C25 | H251 | 119.9° | 117.5° |
| H041 | C04 | H042 | 109.5° | 109.7° |
| H051 | C05 | H052 | 109.5° | 109.2° |
| H252 | C25 | H251 | 109.5° | 115.5° |
| H261 | C26 | H262 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C06 | H111 | 180.0° | 180.0° |
| C11 | C10 | C09 | H101 | 180.0° | 179.9° |
| C10 | C11 | C06 | C05 | 179.6° | 179.7° |
| C10 | C11 | C06 | C07 | 0.1° | 0.1° |
| C11 | C10 | C09 | C08 | 0.4° | 0.2° |
| C11 | C10 | C09 | H091 | 179.6° | 179.9° |
| C06 | C11 | C10 | C09 | 0.1° | 0.1° |
| C11 | C06 | C05 | C07 | 179.6° | 179.9° |
| C11 | C06 | C05 | C04 | 172.8° | 162.4° |
| C11 | C06 | C07 | C08 | 0.3° | 0.3° |
| C11 | C06 | C07 | C12 | 179.0° | 179.3° |
| C06 | C11 | C10 | H101 | 179.9° | 179.9° |
| C11 | C06 | C05 | H051 | 66.6° | 77.4° |
| C11 | C06 | C05 | H052 | 52.1° | 42.0° |
| C10 | C09 | C08 | H091 | 180.0° | 179.9° |
| C10 | C09 | C08 | C07 | 0.7° | 0.0° |
| C09 | C10 | C11 | H111 | 179.9° | 179.9° |
| C10 | C09 | C08 | H081 | 179.3° | 180.0° |
| C06 | C05 | C04 | H051 | 120.6° | 120.2° |
| C06 | C05 | C04 | H052 | 120.6° | 120.4° |
| C06 | C05 | C04 | C03 | 40.1° | 51.0° |
| C05 | C06 | C07 | C08 | 179.9° | 179.5° |
| C05 | C06 | C07 | C12 | 1.4° | 0.8° |
| C05 | C06 | C11 | H111 | 0.3° | 0.3° |
| C06 | C05 | C04 | H041 | 160.1° | 170.8° |
| C06 | C05 | C04 | H042 | 80.0° | 68.7° |
| C06 | C05 | H051 | H052 | 118.0° | 119.5° |
| C04 | C05 | C06 | C07 | 7.7° | 17.8° |
| C05 | C04 | C03 | H041 | 120.1° | 119.8° |
| C05 | C04 | C03 | H042 | 120.0° | 119.7° |
| C05 | C04 | C03 | C12 | 66.3° | 69.8° |
| C05 | C04 | C03 | C02 | 52.0° | 170.5° |
| C05 | C04 | C03 | H031 | 175.8° | 49.9° |
| C05 | C04 | H041 | H042 | 119.9° | 120.5° |
| C04 | C05 | H051 | H052 | 118.1° | 119.4° |
| C06 | C07 | C08 | C09 | 0.6° | 0.2° |
| C06 | C07 | C08 | C12 | 178.7° | 179.6° |
| C06 | C07 | C12 | C03 | 28.9° | 17.9° |
| C06 | C07 | C12 | N13 | 151.3° | 102.3° |
| C06 | C07 | C12 | H121 | 89.7° | 138.2° |
| C07 | C06 | C11 | H111 | 179.9° | 179.9° |
| C07 | C06 | C05 | H051 | 113.0° | 102.5° |
| C07 | C06 | C05 | H052 | 128.3° | 138.1° |
| C06 | C07 | C08 | H081 | 179.4° | 179.7° |
| C09 | C08 | C07 | H081 | 180.0° | 179.9° |
| C09 | C08 | C07 | C12 | 179.4° | 179.4° |
| C08 | C09 | C10 | H101 | 179.6° | 179.9° |
| C04 | C03 | C12 | C07 | 60.1° | 51.2° |
| C04 | C03 | C12 | C02 | 124.8° | 119.7° |
| C04 | C03 | C12 | H031 | 117.5° | 119.7° |
| C04 | C03 | C12 | N13 | 176.5° | 69.1° |
| C04 | C03 | C02 | H031 | 123.8° | 120.5° |
| C04 | C03 | C02 | O29 | 0.7° | 119.0° |
| C04 | C03 | C02 | O01 | 179.7° | 61.1° |
| C04 | C03 | C12 | H121 | 58.3° | 171.4° |
| C03 | C04 | H041 | H042 | 119.9° | 120.5° |
| C03 | C04 | C05 | H051 | 80.6° | 69.2° |
| C03 | C04 | C05 | H052 | 160.7° | 171.4° |
| C08 | C07 | C12 | C03 | 152.4° | 162.4° |
| C08 | C07 | C12 | N13 | 30.0° | 77.3° |
| C08 | C07 | C12 | H121 | 89.0° | 42.1° |
| C07 | C08 | C09 | H091 | 179.3° | 179.9° |
| C07 | C12 | C03 | N13 | 123.4° | 120.3° |
| C07 | C12 | C03 | H121 | 118.4° | 120.3° |
| C07 | C12 | N13 | H121 | 118.4° | 119.4° |
| C07 | C12 | C03 | C02 | 64.7° | 170.9° |
| C07 | C12 | N13 | C14 | 91.8° | 83.9° |
| C07 | C12 | C03 | H031 | 177.6° | 68.5° |
| C12 | C07 | C08 | H081 | 0.7° | 0.7° |
| C07 | C12 | N13 | H131 | 88.2° | 96.1° |
| C03 | C12 | N13 | H121 | 117.6° | 119.5° |
| C12 | C03 | C02 | H031 | 118.0° | 120.5° |
| C03 | C12 | N13 | C14 | 144.2° | 155.0° |
| C12 | C03 | C02 | O29 | 117.5° | 0.1° |
| C12 | C03 | C02 | O01 | 61.5° | 180.0° |
| C12 | C03 | C04 | H041 | 173.7° | 170.4° |
| C12 | C03 | C04 | H042 | 53.8° | 49.9° |
| C03 | C12 | N13 | H131 | 35.7° | 25.0° |
| C12 | N13 | C14 | O28 | 0.9° | 0.0° |
| N13 | C12 | C03 | C02 | 58.7° | 50.6° |
| C12 | N13 | C14 | H131 | 180.0° | 180.0° |
| C12 | N13 | C14 | C15 | 179.6° | 180.0° |
| N13 | C12 | C03 | H031 | 59.0° | 171.2° |
| O28 | C14 | N13 | C15 | 178.7° | 179.9° |
| O28 | C14 | C15 | C16 | 16.5° | 0.1° |
| O28 | C14 | C15 | C20 | 164.6° | 179.7° |
| O28 | C14 | N13 | H131 | 179.1° | 180.0° |
| C03 | C02 | O29 | O01 | 179.0° | 179.9° |
| C02 | C03 | C12 | H121 | 176.8° | 68.9° |
| C02 | C03 | C04 | H041 | 68.0° | 50.7° |
| C02 | C03 | C04 | H042 | 172.1° | 69.8° |
| C03 | C02 | O01 | H1 | 179.1° | 180.0° |
| N13 | C14 | C15 | C16 | 162.3° | 180.0° |
| N13 | C14 | C15 | C20 | 16.7° | 0.2° |
| C14 | N13 | C12 | H121 | 26.6° | 35.5° |
| C14 | C15 | C16 | C20 | 178.9° | 179.8° |
| C14 | C15 | C16 | C17 | 178.9° | 180.0° |
| C14 | C15 | C20 | C19 | 179.3° | 179.7° |
| C14 | C15 | C16 | H161 | 1.1° | 0.2° |
| C14 | C15 | C20 | H201 | 0.8° | 0.2° |
| C15 | C14 | N13 | H131 | 0.4° | 0.0° |
| O29 | C02 | C03 | H031 | 124.5° | 120.5° |
| O29 | C02 | O01 | H1 | 0.0° | 0.1° |
| O01 | C02 | C03 | H031 | 56.5° | 59.4° |
| C15 | C16 | C17 | H161 | 180.0° | 179.8° |
| C15 | C16 | C17 | C18 | 3.0° | 0.1° |
| C16 | C15 | C20 | C19 | 0.3° | 0.5° |
| C15 | C16 | C17 | H171 | 177.0° | 180.0° |
| C16 | C15 | C20 | H201 | 179.7° | 179.9° |
| C17 | C16 | C15 | C20 | 0.0° | 0.2° |
| C16 | C17 | C18 | H171 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 5.7° | 0.1° |
| C16 | C17 | C18 | N21 | 175.0° | 179.7° |
| C15 | C20 | C19 | H201 | 180.0° | 179.5° |
| C15 | C20 | C19 | C18 | 2.3° | 0.5° |
| C20 | C15 | C16 | H161 | 180.0° | 180.0° |
| C15 | C20 | C19 | H191 | 177.7° | 179.5° |
| C17 | C18 | C19 | C20 | 5.5° | 0.3° |
| C17 | C18 | C19 | N21 | 170.2° | 179.7° |
| C17 | C18 | N21 | C22 | 2.7° | 33.7° |
| C18 | C17 | C16 | H161 | 177.1° | 179.7° |
| C17 | C18 | C19 | H191 | 174.6° | 179.8° |
| C17 | C18 | N21 | H211 | 177.3° | 146.3° |
| C20 | C19 | C18 | H191 | 180.0° | 180.0° |
| C20 | C19 | C18 | N21 | 175.7° | 180.0° |
| C19 | C18 | N21 | C22 | 167.3° | 146.5° |
| C19 | C18 | C17 | H171 | 174.3° | 180.0° |
| C18 | C19 | C20 | H201 | 177.7° | 180.0° |
| C19 | C18 | N21 | H211 | 12.7° | 33.4° |
| C18 | N21 | C22 | O27 | 9.5° | 5.3° |
| C18 | N21 | C22 | H211 | 180.0° | 179.9° |
| C18 | N21 | C22 | N23 | 174.6° | 174.7° |
| N21 | C18 | C17 | H171 | 5.0° | 0.2° |
| N21 | C18 | C19 | H191 | 4.3° | 0.0° |
| O27 | C22 | N21 | N23 | 175.9° | 180.0° |
| O27 | C22 | N23 | C24 | 5.8° | 0.0° |
| O27 | C22 | N21 | H211 | 170.5° | 174.7° |
| O27 | C22 | N23 | H231 | 174.1° | 180.0° |
| N21 | C22 | N23 | C24 | 178.1° | 180.0° |
| N21 | C22 | N23 | H231 | 1.9° | 0.0° |
| C22 | N23 | C24 | C26 | 68.6° | 136.4° |
| C22 | N23 | C24 | H231 | 180.0° | 180.0° |
| C22 | N23 | C24 | C25 | 133.0° | 155.0° |
| C22 | N23 | C24 | H241 | 79.9° | 9.3° |
| N23 | C22 | N21 | H211 | 5.4° | 5.3° |
| C24 | C26 | C25 | H261 | 109.4° | 107.5° |
| C24 | C26 | C25 | H262 | 109.4° | 107.5° |
| C26 | C24 | N23 | C25 | 64.4° | 68.7° |
| C26 | C24 | N23 | H241 | 148.6° | 145.7° |
| C26 | C24 | C25 | H241 | 108.3° | 107.5° |
| C24 | C26 | C25 | H252 | 109.6° | 107.5° |
| C24 | C26 | C25 | H251 | 109.7° | 107.5° |
| C24 | C26 | H261 | H262 | 144.9° | 145.7° |
| C26 | C24 | N23 | H231 | 111.4° | 43.7° |
| C26 | C25 | H252 | H251 | 144.3° | 145.7° |
| C25 | C26 | H261 | H262 | 144.9° | 145.6° |
| N23 | C24 | C25 | H241 | 147.8° | 145.0° |
| N23 | C24 | C25 | H252 | 146.5° | 0.0° |
| N23 | C24 | C25 | H251 | 5.8° | 145.0° |
| N23 | C24 | C26 | H261 | 148.8° | 145.1° |
| N23 | C24 | C26 | H262 | 7.6° | 0.0° |
| C24 | C25 | H252 | H251 | 144.4° | 145.7° |
| C25 | C24 | N23 | H231 | 47.0° | 25.0° |
| H161 | C16 | C17 | H171 | 3.0° | 0.2° |
| H121 | C12 | C03 | H031 | 59.2° | 51.7° |
| H121 | C12 | N13 | H131 | 153.4° | 144.5° |
| H111 | C11 | C10 | H101 | 0.1° | 0.1° |
| H101 | C10 | C09 | H091 | 0.4° | 0.0° |
| H201 | C20 | C19 | H191 | 2.3° | 0.0° |
| H031 | C03 | C04 | H041 | 55.8° | 69.9° |
| H031 | C03 | C04 | H042 | 64.1° | 169.6° |
| H041 | C04 | C05 | H051 | 39.5° | 50.6° |
| H041 | C04 | C05 | H052 | 79.3° | 68.9° |
| H042 | C04 | C05 | H051 | 159.4° | 171.1° |
| H042 | C04 | C05 | H052 | 40.6° | 51.6° |
| H081 | C08 | C09 | H091 | 0.6° | 0.1° |
| H241 | C24 | C25 | H252 | 1.3° | 145.0° |
| H241 | C24 | C25 | H251 | 142.0° | 0.0° |
| H241 | C24 | C26 | H261 | 0.6° | 0.0° |
| H241 | C24 | C26 | H262 | 141.8° | 145.1° |
| H241 | C24 | N23 | H231 | 100.0° | 170.6° |
| H252 | C25 | C26 | H261 | 0.2° | 145.0° |
| H252 | C25 | C26 | H262 | 141.0° | 0.0° |
| H251 | C25 | C26 | H261 | 140.9° | 0.0° |
| H251 | C25 | C26 | H262 | 0.3° | 145.0° |
