RVO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | N20 | doub | 1.32Å | 1.33Å | Aromatic |
| C19 | N18 | sing | 1.32Å | 1.33Å | Aromatic |
| N20 | C02 | sing | 1.33Å | 1.33Å | Aromatic |
| N18 | C05 | doub | 1.33Å | 1.32Å | Aromatic |
| C02 | N01 | sing | 1.39Å | 1.46Å | |
| C02 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
| C05 | C03 | sing | 1.39Å | 1.41Å | Aromatic |
| C05 | N06 | sing | 1.39Å | 1.48Å | |
| C03 | CL04 | sing | 1.74Å | 1.78Å | |
| C17 | N06 | sing | 1.48Å | 1.33Å | |
| C17 | C09 | sing | 1.54Å | 1.67Å | |
| N06 | C07 | sing | 1.48Å | 1.59Å | |
| C09 | O10 | sing | 1.43Å | 1.44Å | |
| C09 | C08 | sing | 1.55Å | 1.30Å | |
| C07 | C08 | sing | 1.55Å | 1.59Å | |
| O10 | C11 | sing | 1.36Å | 1.48Å | |
| C11 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | N14 | doub | 1.32Å | 1.33Å | Aromatic |
| C13 | N14 | sing | 1.32Å | 1.33Å | Aromatic |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N20 | C19 | N18 | 122.2° | 121.9° |
| C19 | N20 | C02 | 119.9° | 120.9° |
| N20 | C19 | H191 | 118.9° | 119.0° |
| C19 | N18 | C05 | 121.2° | 120.9° |
| N18 | C19 | H191 | 118.9° | 119.0° |
| N20 | C02 | N01 | 120.2° | 120.5° |
| N20 | C02 | C03 | 120.1° | 119.0° |
| N18 | C05 | C03 | 118.9° | 119.0° |
| N18 | C05 | N06 | 116.9° | 120.5° |
| N01 | C02 | C03 | 119.7° | 120.5° |
| C02 | N01 | H011 | 109.5° | 120.0° |
| C02 | N01 | H012 | 109.5° | 120.0° |
| C02 | C03 | C05 | 117.7° | 118.3° |
| C02 | C03 | CL04 | 119.4° | 120.9° |
| C03 | C05 | N06 | 124.2° | 120.5° |
| C05 | C03 | CL04 | 122.9° | 120.8° |
| C05 | N06 | C17 | 124.1° | 111.0° |
| C05 | N06 | C07 | 128.5° | 111.0° |
| N06 | C17 | C09 | 102.9° | 107.1° |
| C17 | N06 | C07 | 105.0° | 105.8° |
| N06 | C17 | H172 | 111.1° | 109.9° |
| N06 | C17 | H171 | 111.1° | 109.9° |
| C17 | C09 | O10 | 108.4° | 110.3° |
| C17 | C09 | C08 | 101.9° | 105.2° |
| C09 | C17 | H172 | 111.1° | 109.9° |
| C09 | C17 | H171 | 111.1° | 109.9° |
| C17 | C09 | H091 | 109.1° | 110.3° |
| N06 | C07 | C08 | 103.4° | 103.3° |
| N06 | C07 | H071 | 111.0° | 110.7° |
| N06 | C07 | H072 | 111.0° | 110.8° |
| O10 | C09 | C08 | 109.8° | 110.3° |
| C09 | O10 | C11 | 113.8° | 117.0° |
| O10 | C09 | H091 | 112.3° | 110.2° |
| C09 | C08 | C07 | 101.9° | 102.9° |
| C09 | C08 | H082 | 111.3° | 110.8° |
| C09 | C08 | H081 | 111.3° | 110.9° |
| C08 | C09 | H091 | 114.7° | 110.4° |
| C08 | C07 | H071 | 111.0° | 110.7° |
| C08 | C07 | H072 | 111.0° | 110.7° |
| C07 | C08 | H082 | 111.3° | 110.7° |
| C07 | C08 | H081 | 111.3° | 110.7° |
| O10 | C11 | C16 | 119.4° | 120.8° |
| O10 | C11 | C12 | 122.0° | 120.9° |
| C16 | C11 | C12 | 118.6° | 118.3° |
| C11 | C16 | C15 | 118.3° | 119.1° |
| C11 | C16 | H161 | 120.8° | 120.5° |
| C11 | C12 | C13 | 118.8° | 119.2° |
| C11 | C12 | H121 | 120.6° | 120.4° |
| C16 | C15 | N14 | 122.4° | 120.8° |
| C15 | C16 | H161 | 120.8° | 120.4° |
| C16 | C15 | H151 | 118.8° | 119.6° |
| C12 | C13 | N14 | 121.9° | 120.8° |
| C12 | C13 | H131 | 119.0° | 119.6° |
| C13 | C12 | H121 | 120.6° | 120.4° |
| C15 | N14 | C13 | 120.0° | 121.9° |
| N14 | C15 | H151 | 118.8° | 119.6° |
| N14 | C13 | H131 | 119.1° | 119.6° |
| H172 | C17 | H171 | 109.5° | 110.1° |
| H071 | C07 | H072 | 109.4° | 110.5° |
| H082 | C08 | H081 | 109.5° | 110.7° |
| H011 | N01 | H012 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N20 | C19 | N18 | H191 | 180.0° | 179.8° |
| N20 | C19 | N18 | C05 | 0.6° | 0.1° |
| C19 | N20 | C02 | N01 | 179.5° | 179.9° |
| C19 | N20 | C02 | C03 | 0.5° | 0.0° |
| N18 | C19 | N20 | C02 | 0.7° | 0.0° |
| C19 | N18 | C05 | C03 | 0.4° | 0.1° |
| C19 | N18 | C05 | N06 | 179.5° | 180.0° |
| N20 | C02 | N01 | C03 | 179.0° | 179.9° |
| N20 | C02 | C03 | C05 | 0.3° | 0.0° |
| N20 | C02 | C03 | CL04 | 179.9° | 180.0° |
| C02 | N20 | C19 | H191 | 179.3° | 179.7° |
| N20 | C02 | N01 | H011 | 0.0° | 180.0° |
| N20 | C02 | N01 | H012 | 120.0° | 0.1° |
| N18 | C05 | C03 | C02 | 0.3° | 0.1° |
| N18 | C05 | C03 | N06 | 179.0° | 179.9° |
| N18 | C05 | C03 | CL04 | 180.0° | 180.0° |
| N18 | C05 | N06 | C17 | 9.2° | 0.1° |
| N18 | C05 | N06 | C07 | 168.8° | 117.4° |
| C05 | N18 | C19 | H191 | 179.4° | 179.7° |
| N01 | C02 | C03 | C05 | 179.3° | 179.9° |
| N01 | C02 | C03 | CL04 | 1.0° | 0.0° |
| C02 | N01 | H011 | H012 | 120.0° | 179.9° |
| C02 | C03 | C05 | CL04 | 179.7° | 179.9° |
| C02 | C03 | C05 | N06 | 179.3° | 180.0° |
| C03 | C02 | N01 | H011 | 179.0° | 0.0° |
| C03 | C02 | N01 | H012 | 61.0° | 179.9° |
| C03 | C05 | N06 | C17 | 169.9° | 179.9° |
| C03 | C05 | N06 | C07 | 10.2° | 62.7° |
| N06 | C05 | C03 | CL04 | 1.0° | 0.1° |
| C05 | N06 | C17 | C07 | 163.6° | 120.5° |
| C05 | N06 | C17 | C09 | 168.3° | 145.8° |
| C05 | N06 | C07 | C08 | 166.3° | 159.7° |
| C05 | N06 | C17 | H172 | 49.4° | 26.4° |
| C05 | N06 | C17 | H171 | 72.7° | 94.9° |
| C05 | N06 | C07 | H071 | 47.2° | 81.9° |
| C05 | N06 | C07 | H072 | 74.7° | 41.1° |
| N06 | C17 | C09 | H172 | 119.0° | 119.4° |
| N06 | C17 | C09 | H171 | 118.9° | 119.4° |
| N06 | C17 | C09 | O10 | 64.8° | 117.7° |
| N06 | C17 | C09 | C08 | 51.0° | 1.2° |
| C17 | N06 | C07 | C08 | 3.6° | 39.2° |
| N06 | C17 | H172 | H171 | 123.0° | 121.2° |
| C17 | N06 | C07 | H071 | 115.4° | 157.6° |
| C17 | N06 | C07 | H072 | 122.7° | 79.3° |
| N06 | C17 | C09 | H091 | 172.7° | 120.3° |
| C09 | C17 | N06 | C07 | 28.1° | 25.3° |
| C17 | C09 | O10 | C08 | 110.6° | 115.7° |
| C17 | C09 | O10 | H091 | 120.5° | 122.1° |
| C17 | C09 | C08 | H091 | 117.7° | 119.0° |
| C17 | C09 | C08 | C07 | 45.1° | 22.0° |
| C17 | C09 | O10 | C11 | 170.2° | 155.9° |
| C09 | C17 | H172 | H171 | 123.0° | 121.2° |
| C17 | C09 | C08 | H082 | 163.9° | 140.3° |
| C17 | C09 | C08 | H081 | 73.7° | 96.4° |
| N06 | C07 | C08 | C09 | 29.9° | 37.4° |
| N06 | C07 | C08 | H071 | 119.0° | 118.4° |
| N06 | C07 | C08 | H072 | 119.1° | 118.7° |
| C07 | N06 | C17 | H172 | 147.0° | 94.0° |
| C07 | N06 | C17 | H171 | 90.9° | 144.7° |
| N06 | C07 | H071 | H072 | 122.8° | 123.2° |
| N06 | C07 | C08 | H082 | 148.7° | 155.8° |
| N06 | C07 | C08 | H081 | 88.9° | 81.1° |
| O10 | C09 | C08 | H091 | 127.6° | 122.1° |
| O10 | C09 | C08 | C07 | 69.7° | 140.9° |
| C09 | O10 | C11 | C16 | 174.1° | 174.5° |
| C09 | O10 | C11 | C12 | 6.0° | 5.4° |
| O10 | C09 | C17 | H172 | 54.2° | 122.9° |
| O10 | C09 | C17 | H171 | 176.3° | 1.7° |
| O10 | C09 | C08 | H082 | 49.1° | 100.8° |
| O10 | C09 | C08 | H081 | 171.6° | 22.5° |
| C09 | C08 | C07 | H082 | 118.8° | 118.4° |
| C09 | C08 | C07 | H081 | 118.8° | 118.5° |
| C08 | C09 | O10 | C11 | 79.3° | 88.4° |
| C08 | C09 | C17 | H172 | 170.0° | 118.2° |
| C08 | C09 | C17 | H171 | 67.9° | 120.6° |
| C09 | C08 | C07 | H071 | 148.9° | 155.9° |
| C09 | C08 | C07 | H072 | 89.2° | 81.2° |
| C09 | C08 | H082 | H081 | 123.5° | 123.4° |
| C08 | C07 | H071 | H072 | 122.8° | 123.0° |
| C07 | C08 | H082 | H081 | 123.5° | 123.1° |
| C07 | C08 | C09 | H091 | 162.8° | 97.1° |
| O10 | C11 | C16 | C12 | 179.9° | 179.9° |
| O10 | C11 | C16 | C15 | 179.8° | 180.0° |
| O10 | C11 | C12 | C13 | 179.9° | 179.5° |
| O10 | C11 | C16 | H161 | 0.2° | 0.2° |
| O10 | C11 | C12 | H121 | 0.1° | 0.4° |
| C11 | O10 | C09 | H091 | 49.6° | 33.8° |
| C11 | C16 | C15 | H161 | 180.0° | 179.8° |
| C16 | C11 | C12 | C13 | 0.0° | 0.6° |
| C11 | C16 | C15 | N14 | 0.2° | 0.3° |
| C11 | C16 | C15 | H151 | 179.8° | 179.7° |
| C16 | C11 | C12 | H121 | 180.0° | 179.7° |
| C12 | C11 | C16 | C15 | 0.1° | 0.1° |
| C11 | C12 | C13 | H121 | 180.0° | 179.1° |
| C11 | C12 | C13 | N14 | 0.1° | 0.8° |
| C12 | C11 | C16 | H161 | 179.9° | 179.7° |
| C11 | C12 | C13 | H131 | 179.9° | 179.7° |
| C16 | C15 | N14 | H151 | 180.0° | 180.0° |
| C16 | C15 | N14 | C13 | 0.1° | 0.1° |
| C12 | C13 | N14 | C15 | 0.0° | 0.5° |
| C12 | C13 | N14 | H131 | 180.0° | 179.5° |
| N14 | C15 | C16 | H161 | 179.8° | 179.9° |
| C15 | N14 | C13 | H131 | 180.0° | 180.0° |
| C13 | N14 | C15 | H151 | 179.9° | 180.0° |
| N14 | C13 | C12 | H121 | 179.9° | 179.9° |
| H161 | C16 | C15 | H151 | 0.2° | 0.0° |
| H172 | C17 | C09 | H091 | 68.4° | 0.9° |
| H171 | C17 | C09 | H091 | 53.7° | 120.4° |
| H131 | C13 | C12 | H121 | 0.1° | 0.6° |
| H071 | C07 | C08 | H082 | 92.3° | 85.7° |
| H071 | C07 | C08 | H081 | 30.2° | 37.3° |
| H072 | C07 | C08 | H082 | 29.6° | 37.2° |
| H072 | C07 | C08 | H081 | 152.1° | 160.2° |
| H082 | C08 | C09 | H091 | 78.5° | 21.3° |
| H081 | C08 | C09 | H091 | 44.0° | 144.6° |
