RIW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.54Å | 1.54Å | |
| C17 | C18 | sing | 1.55Å | 1.51Å | |
| C16 | N15 | sing | 1.47Å | 1.43Å | |
| C18 | C19 | sing | 1.51Å | 1.45Å | |
| N15 | C19 | sing | 1.34Å | 1.50Å | |
| N15 | N14 | sing | 1.40Å | 1.39Å | |
| C19 | O20 | doub | 1.21Å | 1.19Å | |
| N14 | C13 | sing | 1.38Å | 1.42Å | |
| C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.42Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | N12 | doub | 1.33Å | 1.33Å | Aromatic |
| C13 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C05 | C21 | sing | 1.47Å | 1.45Å | Aromatic |
| C05 | C06 | doub | 1.40Å | 1.38Å | Aromatic |
| C02 | F01 | sing | 1.35Å | 1.36Å | |
| C02 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| N12 | C11 | sing | 1.32Å | 1.32Å | Aromatic |
| C21 | C09 | doub | 1.40Å | 1.36Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | N08 | sing | 1.38Å | 1.35Å | Aromatic |
| C11 | N10 | doub | 1.32Å | 1.31Å | Aromatic |
| C09 | N08 | sing | 1.37Å | 1.34Å | Aromatic |
| C09 | N10 | sing | 1.33Å | 1.35Å | Aromatic |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C18 | 105.5° | 101.8° |
| C17 | C16 | N15 | 105.4° | 105.5° |
| C17 | C16 | H161 | 110.5° | 110.3° |
| C17 | C16 | H162 | 110.5° | 110.3° |
| C16 | C17 | H171 | 110.4° | 111.0° |
| C16 | C17 | H172 | 110.5° | 111.0° |
| C17 | C18 | C19 | 107.0° | 104.2° |
| C17 | C18 | H181 | 110.1° | 110.5° |
| C17 | C18 | H182 | 110.1° | 110.6° |
| C18 | C17 | H171 | 110.4° | 111.0° |
| C18 | C17 | H172 | 110.4° | 111.0° |
| C16 | N15 | C19 | 110.5° | 111.3° |
| C16 | N15 | N14 | 125.0° | 124.4° |
| N15 | C16 | H161 | 110.5° | 110.2° |
| N15 | C16 | H162 | 110.5° | 110.2° |
| C18 | C19 | N15 | 107.3° | 110.1° |
| C18 | C19 | O20 | 126.2° | 124.9° |
| C19 | C18 | H181 | 110.1° | 110.5° |
| C19 | C18 | H182 | 110.1° | 110.5° |
| C19 | N15 | N14 | 124.4° | 124.3° |
| N15 | C19 | O20 | 126.5° | 124.9° |
| N15 | N14 | C13 | 116.8° | 120.0° |
| N15 | N14 | H141 | 107.6° | 119.9° |
| N14 | C13 | N12 | 121.1° | 120.8° |
| N14 | C13 | C21 | 118.0° | 120.7° |
| C13 | N14 | H141 | 107.6° | 120.1° |
| C03 | C04 | C05 | 118.4° | 119.8° |
| C04 | C03 | C02 | 120.5° | 120.3° |
| C04 | C03 | H031 | 119.8° | 119.9° |
| C03 | C04 | H041 | 120.8° | 120.1° |
| C04 | C05 | C21 | 134.4° | 133.8° |
| C04 | C05 | C06 | 120.6° | 120.0° |
| C05 | C04 | H041 | 120.8° | 120.0° |
| C03 | C02 | F01 | 120.3° | 119.8° |
| C03 | C02 | C07 | 120.6° | 120.4° |
| C02 | C03 | H031 | 119.7° | 119.8° |
| N12 | C13 | C21 | 120.9° | 118.5° |
| C13 | N12 | C11 | 120.5° | 120.9° |
| C13 | C21 | C05 | 136.7° | 134.6° |
| C13 | C21 | C09 | 116.3° | 118.7° |
| C21 | C05 | C06 | 105.0° | 106.2° |
| C05 | C21 | C09 | 107.0° | 106.6° |
| C05 | C06 | C07 | 120.4° | 119.4° |
| C05 | C06 | N08 | 109.1° | 108.3° |
| F01 | C02 | C07 | 119.1° | 119.8° |
| C02 | C07 | C06 | 119.5° | 120.1° |
| C02 | C07 | H071 | 120.3° | 119.9° |
| N12 | C11 | N10 | 120.6° | 122.6° |
| N12 | C11 | H111 | 119.7° | 118.7° |
| C21 | C09 | N08 | 108.9° | 108.4° |
| C21 | C09 | N10 | 120.3° | 118.5° |
| C07 | C06 | N08 | 130.5° | 132.3° |
| C06 | C07 | H071 | 120.3° | 120.0° |
| C06 | N08 | C09 | 109.9° | 110.4° |
| C06 | N08 | H081 | 125.1° | 124.8° |
| C11 | N10 | C09 | 121.4° | 120.8° |
| N10 | C11 | H111 | 119.7° | 118.7° |
| N08 | C09 | N10 | 130.8° | 133.1° |
| C09 | N08 | H081 | 125.0° | 124.8° |
| H181 | C18 | H182 | 109.5° | 110.5° |
| H161 | C16 | H162 | 109.5° | 110.2° |
| H171 | C17 | H172 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C18 | H171 | 119.4° | 118.1° |
| C16 | C17 | C18 | H172 | 119.4° | 118.2° |
| C17 | C16 | N15 | H161 | 119.4° | 119.1° |
| C17 | C16 | N15 | H162 | 119.3° | 119.1° |
| C16 | C17 | C18 | C19 | 19.6° | 24.8° |
| C17 | C16 | N15 | C19 | 13.1° | 17.1° |
| C17 | C16 | N15 | N14 | 168.2° | 162.9° |
| C16 | C17 | C18 | H181 | 139.3° | 143.5° |
| C16 | C17 | C18 | H182 | 100.0° | 93.9° |
| C17 | C16 | H161 | H162 | 121.9° | 122.0° |
| C16 | C17 | H171 | H172 | 121.8° | 123.9° |
| C18 | C17 | C16 | N15 | 20.0° | 25.4° |
| C17 | C18 | C19 | H181 | 119.6° | 118.7° |
| C17 | C18 | C19 | H182 | 119.6° | 118.8° |
| C17 | C18 | C19 | N15 | 11.9° | 16.2° |
| C17 | C18 | C19 | O20 | 167.6° | 163.7° |
| C17 | C18 | H181 | H182 | 121.1° | 122.7° |
| C18 | C17 | C16 | H161 | 99.4° | 93.6° |
| C18 | C17 | C16 | H162 | 139.3° | 144.5° |
| C18 | C17 | H171 | H172 | 121.8° | 123.8° |
| C16 | N15 | C19 | C18 | 1.0° | 0.4° |
| C16 | N15 | C19 | N14 | 178.7° | 180.0° |
| C16 | N15 | C19 | O20 | 179.5° | 179.7° |
| C16 | N15 | N14 | C13 | 111.2° | 105.0° |
| N15 | C16 | H161 | H162 | 121.9° | 121.9° |
| N15 | C16 | C17 | H171 | 99.4° | 143.5° |
| N15 | C16 | C17 | H172 | 139.3° | 92.7° |
| C16 | N15 | N14 | H141 | 9.9° | 75.0° |
| C18 | C19 | N15 | O20 | 179.6° | 179.9° |
| C18 | C19 | N15 | N14 | 179.7° | 179.6° |
| C19 | C18 | H181 | H182 | 121.2° | 122.6° |
| C19 | C18 | C17 | H171 | 99.7° | 142.9° |
| C19 | C18 | C17 | H172 | 139.0° | 93.4° |
| C19 | N15 | N14 | C13 | 67.3° | 75.0° |
| N15 | C19 | C18 | H181 | 131.5° | 134.9° |
| N15 | C19 | C18 | H182 | 107.7° | 102.5° |
| C19 | N15 | C16 | H161 | 106.3° | 102.0° |
| C19 | N15 | C16 | H162 | 132.5° | 136.1° |
| C19 | N15 | N14 | H141 | 171.6° | 105.0° |
| N14 | N15 | C19 | O20 | 0.8° | 0.3° |
| N15 | N14 | C13 | H141 | 121.1° | 180.0° |
| N15 | N14 | C13 | N12 | 9.1° | 0.0° |
| N15 | N14 | C13 | C21 | 171.0° | 179.7° |
| N14 | N15 | C16 | H161 | 72.4° | 78.0° |
| N14 | N15 | C16 | H162 | 48.9° | 43.9° |
| O20 | C19 | C18 | H181 | 48.0° | 45.0° |
| O20 | C19 | C18 | H182 | 72.8° | 77.6° |
| N14 | C13 | N12 | C21 | 179.9° | 179.7° |
| N14 | C13 | C21 | C05 | 0.1° | 0.3° |
| N14 | C13 | N12 | C11 | 179.8° | 179.7° |
| N14 | C13 | C21 | C09 | 179.7° | 179.7° |
| C03 | C04 | C05 | H041 | 180.0° | 179.8° |
| C04 | C03 | C02 | H031 | 180.0° | 179.9° |
| C03 | C04 | C05 | C21 | 179.6° | 179.9° |
| C03 | C04 | C05 | C06 | 0.0° | 0.2° |
| C04 | C03 | C02 | F01 | 178.8° | 179.9° |
| C04 | C03 | C02 | C07 | 0.6° | 0.1° |
| C05 | C04 | C03 | C02 | 0.7° | 0.2° |
| C04 | C05 | C21 | C13 | 0.5° | 0.1° |
| C04 | C05 | C21 | C06 | 179.7° | 179.9° |
| C04 | C05 | C21 | C09 | 179.8° | 179.9° |
| C04 | C05 | C06 | C07 | 0.7° | 0.1° |
| C04 | C05 | C06 | N08 | 179.7° | 179.9° |
| C05 | C04 | C03 | H031 | 179.4° | 179.9° |
| C03 | C02 | F01 | C07 | 179.5° | 180.0° |
| C03 | C02 | C07 | C06 | 0.1° | 0.0° |
| C02 | C03 | C04 | H041 | 179.4° | 180.0° |
| C03 | C02 | C07 | H071 | 179.9° | 180.0° |
| N12 | C13 | C21 | C05 | 180.0° | 180.0° |
| N12 | C13 | C21 | C09 | 0.4° | 0.0° |
| C13 | N12 | C11 | N10 | 0.2° | 0.0° |
| C13 | N12 | C11 | H111 | 179.8° | 180.0° |
| N12 | C13 | N14 | H141 | 112.0° | 180.0° |
| C13 | C21 | C05 | C09 | 179.6° | 180.0° |
| C13 | C21 | C05 | C06 | 179.8° | 180.0° |
| C21 | C13 | N12 | C11 | 0.3° | 0.0° |
| C13 | C21 | C09 | N08 | 179.4° | 180.0° |
| C13 | C21 | C09 | N10 | 0.0° | 0.0° |
| C21 | C13 | N14 | H141 | 67.9° | 0.2° |
| C21 | C05 | C06 | C07 | 179.5° | 180.0° |
| C21 | C05 | C06 | N08 | 0.6° | 0.0° |
| C05 | C21 | C09 | N08 | 0.3° | 0.0° |
| C05 | C21 | C09 | N10 | 179.7° | 180.0° |
| C21 | C05 | C04 | H041 | 0.3° | 0.1° |
| C05 | C06 | C07 | C02 | 0.8° | 0.0° |
| C06 | C05 | C21 | C09 | 0.2° | 0.0° |
| C05 | C06 | C07 | N08 | 178.7° | 179.9° |
| C05 | C06 | N08 | C09 | 0.8° | 0.0° |
| C06 | C05 | C04 | H041 | 180.0° | 180.0° |
| C05 | C06 | C07 | H071 | 179.2° | 180.0° |
| C05 | C06 | N08 | H081 | 179.2° | 180.0° |
| F01 | C02 | C07 | C06 | 179.6° | 179.9° |
| F01 | C02 | C03 | H031 | 1.1° | 0.1° |
| F01 | C02 | C07 | H071 | 0.4° | 0.0° |
| C02 | C07 | C06 | H071 | 180.0° | 180.0° |
| C02 | C07 | C06 | N08 | 179.5° | 179.9° |
| C07 | C02 | C03 | H031 | 179.4° | 179.9° |
| N12 | C11 | N10 | H111 | 180.0° | 180.0° |
| N12 | C11 | N10 | C09 | 0.5° | 0.0° |
| C21 | C09 | N08 | C06 | 0.7° | 0.0° |
| C21 | C09 | N10 | C11 | 0.4° | 0.0° |
| C21 | C09 | N08 | N10 | 179.3° | 180.0° |
| C21 | C09 | N08 | H081 | 179.3° | 180.0° |
| C07 | C06 | N08 | C09 | 179.6° | 180.0° |
| C07 | C06 | N08 | H081 | 0.4° | 0.0° |
| C06 | N08 | C09 | H081 | 180.0° | 180.0° |
| C06 | N08 | C09 | N10 | 180.0° | 180.0° |
| N08 | C06 | C07 | H071 | 0.5° | 0.0° |
| C11 | N10 | C09 | N08 | 179.7° | 180.0° |
| C09 | N10 | C11 | H111 | 179.5° | 180.0° |
| N10 | C09 | N08 | H081 | 0.0° | 0.1° |
| H181 | C18 | C17 | H171 | 19.9° | 98.4° |
| H181 | C18 | C17 | H172 | 101.4° | 25.3° |
| H182 | C18 | C17 | H171 | 140.7° | 24.2° |
| H182 | C18 | C17 | H172 | 19.4° | 147.9° |
| H161 | C16 | C17 | H171 | 141.2° | 24.5° |
| H161 | C16 | C17 | H172 | 19.9° | 148.3° |
| H162 | C16 | C17 | H171 | 20.0° | 97.4° |
| H162 | C16 | C17 | H172 | 101.3° | 26.3° |
| H031 | C03 | C04 | H041 | 0.6° | 0.1° |
