RJL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.43Å | 1.40Å | |
| O02 | C03 | sing | 1.36Å | 1.40Å | |
| C03 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
| C03 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C04 | N05 | sing | 1.32Å | 1.32Å | Aromatic |
| C08 | C07 | doub | 1.40Å | 1.38Å | Aromatic |
| N05 | C06 | doub | 1.32Å | 1.32Å | Aromatic |
| C07 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
| C07 | C09 | sing | 1.48Å | 1.53Å | |
| C09 | O10 | doub | 1.22Å | 1.18Å | |
| C09 | N11 | sing | 1.35Å | 1.45Å | |
| N11 | C12 | sing | 1.46Å | 1.44Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | N14 | sing | 1.46Å | 1.45Å | |
| N14 | C15 | sing | 1.35Å | 1.45Å | |
| O16 | C15 | doub | 1.22Å | 1.19Å | |
| C15 | C17 | sing | 1.48Å | 1.52Å | |
| O23 | C22 | sing | 1.36Å | 1.40Å | |
| C17 | C22 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | N18 | sing | 1.33Å | 1.31Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| N18 | C19 | doub | 1.31Å | 1.31Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| O23 | H231 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 114.4° | 117.0° |
| O02 | C01 | H013 | 109.5° | 109.5° |
| O02 | C01 | H011 | 109.4° | 109.5° |
| O02 | C01 | H012 | 109.5° | 109.4° |
| O02 | C03 | C04 | 119.3° | 120.5° |
| O02 | C03 | C08 | 121.1° | 120.4° |
| C04 | C03 | C08 | 119.6° | 119.2° |
| C03 | C04 | N05 | 121.4° | 121.0° |
| C03 | C04 | H041 | 119.3° | 119.5° |
| C03 | C08 | C07 | 117.6° | 118.2° |
| C03 | C08 | H081 | 121.2° | 120.9° |
| C04 | N05 | C06 | 120.2° | 121.9° |
| N05 | C04 | H041 | 119.3° | 119.5° |
| C08 | C07 | C06 | 119.2° | 119.0° |
| C08 | C07 | C09 | 121.9° | 120.5° |
| C07 | C08 | H081 | 121.2° | 120.9° |
| N05 | C06 | C07 | 122.0° | 120.7° |
| N05 | C06 | H061 | 119.0° | 119.6° |
| C06 | C07 | C09 | 118.9° | 120.6° |
| C07 | C06 | H061 | 119.0° | 119.7° |
| C07 | C09 | O10 | 121.5° | 120.1° |
| C07 | C09 | N11 | 117.7° | 120.0° |
| O10 | C09 | N11 | 120.8° | 120.0° |
| C09 | N11 | C12 | 121.7° | 120.0° |
| C09 | N11 | H111 | 119.1° | 120.0° |
| N11 | C12 | C13 | 106.2° | 109.5° |
| N11 | C12 | H122 | 110.3° | 109.5° |
| N11 | C12 | H121 | 110.3° | 109.5° |
| C12 | N11 | H111 | 119.1° | 119.9° |
| C12 | C13 | N14 | 112.2° | 109.5° |
| C12 | C13 | H132 | 108.8° | 109.5° |
| C12 | C13 | H131 | 108.8° | 109.5° |
| C13 | C12 | H122 | 110.3° | 109.5° |
| C13 | C12 | H121 | 110.3° | 109.4° |
| C13 | N14 | C15 | 120.0° | 120.0° |
| N14 | C13 | H132 | 108.8° | 109.5° |
| N14 | C13 | H131 | 108.8° | 109.5° |
| C13 | N14 | H141 | 120.0° | 120.0° |
| N14 | C15 | O16 | 122.4° | 120.0° |
| N14 | C15 | C17 | 118.0° | 120.0° |
| C15 | N14 | H141 | 120.0° | 120.0° |
| O16 | C15 | C17 | 119.6° | 120.0° |
| C15 | C17 | C22 | 120.1° | 119.8° |
| C15 | C17 | N18 | 119.2° | 119.8° |
| O23 | C22 | C17 | 120.3° | 120.5° |
| O23 | C22 | C21 | 120.7° | 120.6° |
| C22 | O23 | H231 | 109.5° | 114.0° |
| C22 | C17 | N18 | 120.7° | 120.5° |
| C17 | C22 | C21 | 119.1° | 118.9° |
| C17 | N18 | C19 | 122.0° | 121.7° |
| C22 | C21 | C20 | 118.2° | 118.4° |
| C22 | C21 | H211 | 120.9° | 120.8° |
| N18 | C19 | C20 | 120.6° | 121.1° |
| N18 | C19 | H191 | 119.7° | 119.5° |
| C21 | C20 | C19 | 119.4° | 119.4° |
| C21 | C20 | H201 | 120.3° | 120.2° |
| C20 | C21 | H211 | 120.9° | 120.8° |
| C19 | C20 | H201 | 120.3° | 120.4° |
| C20 | C19 | H191 | 119.7° | 119.4° |
| H132 | C13 | H131 | 109.5° | 109.4° |
| H122 | C12 | H121 | 109.5° | 109.4° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C04 | 159.1° | 0.0° |
| C01 | O02 | C03 | C08 | 21.3° | 179.7° |
| O02 | C01 | H013 | H011 | 120.0° | 120.0° |
| O02 | C01 | H013 | H012 | 120.0° | 119.9° |
| O02 | C01 | H011 | H012 | 120.0° | 119.9° |
| O02 | C03 | C04 | C08 | 179.6° | 179.8° |
| O02 | C03 | C04 | N05 | 179.6° | 179.8° |
| O02 | C03 | C08 | C07 | 179.8° | 179.7° |
| C03 | O02 | C01 | H013 | 180.0° | 60.0° |
| C03 | O02 | C01 | H011 | 60.0° | 60.0° |
| C03 | O02 | C01 | H012 | 60.0° | 180.0° |
| O02 | C03 | C04 | H041 | 0.4° | 0.3° |
| O02 | C03 | C08 | H081 | 0.2° | 0.3° |
| C03 | C04 | N05 | H041 | 180.0° | 180.0° |
| C04 | C03 | C08 | C07 | 0.2° | 0.1° |
| C03 | C04 | N05 | C06 | 0.1° | 0.1° |
| C04 | C03 | C08 | H081 | 179.8° | 180.0° |
| C08 | C03 | C04 | N05 | 0.0° | 0.0° |
| C03 | C08 | C07 | H081 | 180.0° | 180.0° |
| C03 | C08 | C07 | C06 | 0.2° | 0.1° |
| C03 | C08 | C07 | C09 | 179.7° | 180.0° |
| C08 | C03 | C04 | H041 | 180.0° | 180.0° |
| C04 | N05 | C06 | C07 | 0.1° | 0.1° |
| C04 | N05 | C06 | H061 | 179.9° | 180.0° |
| C08 | C07 | C06 | N05 | 0.1° | 0.0° |
| C08 | C07 | C06 | C09 | 179.5° | 179.9° |
| C08 | C07 | C09 | O10 | 39.4° | 0.1° |
| C08 | C07 | C09 | N11 | 141.4° | 179.9° |
| C08 | C07 | C06 | H061 | 179.9° | 180.0° |
| N05 | C06 | C07 | H061 | 180.0° | 180.0° |
| N05 | C06 | C07 | C09 | 179.6° | 179.9° |
| C06 | N05 | C04 | H041 | 179.9° | 180.0° |
| C06 | C07 | C09 | O10 | 140.1° | 180.0° |
| C06 | C07 | C09 | N11 | 39.1° | 0.0° |
| C06 | C07 | C08 | H081 | 179.8° | 180.0° |
| C07 | C09 | O10 | N11 | 179.2° | 179.9° |
| C07 | C09 | N11 | C12 | 178.7° | 180.0° |
| C09 | C07 | C06 | H061 | 0.4° | 0.1° |
| C09 | C07 | C08 | H081 | 0.3° | 0.1° |
| C07 | C09 | N11 | H111 | 1.3° | 0.0° |
| O10 | C09 | N11 | C12 | 0.5° | 0.0° |
| O10 | C09 | N11 | H111 | 179.5° | 179.9° |
| C09 | N11 | C12 | H111 | 180.0° | 179.9° |
| C09 | N11 | C12 | C13 | 99.4° | 180.0° |
| C09 | N11 | C12 | H122 | 20.1° | 60.0° |
| C09 | N11 | C12 | H121 | 141.2° | 60.0° |
| N11 | C12 | C13 | H122 | 119.5° | 120.0° |
| N11 | C12 | C13 | H121 | 119.5° | 120.1° |
| N11 | C12 | C13 | N14 | 170.6° | 180.0° |
| N11 | C12 | C13 | H132 | 50.2° | 59.9° |
| N11 | C12 | C13 | H131 | 69.0° | 60.0° |
| N11 | C12 | H122 | H121 | 121.5° | 120.0° |
| C12 | C13 | N14 | H132 | 120.4° | 120.0° |
| C12 | C13 | N14 | H131 | 120.4° | 120.0° |
| C12 | C13 | N14 | C15 | 98.4° | 180.0° |
| C12 | C13 | H132 | H131 | 118.8° | 119.9° |
| C13 | C12 | H122 | H121 | 121.5° | 119.9° |
| C13 | C12 | N11 | H111 | 80.6° | 0.1° |
| C12 | C13 | N14 | H141 | 81.6° | 0.0° |
| C13 | N14 | C15 | H141 | 180.0° | 180.0° |
| C13 | N14 | C15 | O16 | 0.3° | 0.0° |
| C13 | N14 | C15 | C17 | 178.7° | 180.0° |
| N14 | C13 | H132 | H131 | 118.8° | 120.0° |
| N14 | C13 | C12 | H122 | 69.9° | 60.0° |
| N14 | C13 | C12 | H121 | 51.1° | 59.9° |
| N14 | C15 | O16 | C17 | 179.0° | 180.0° |
| N14 | C15 | C17 | C22 | 1.7° | 180.0° |
| N14 | C15 | C17 | N18 | 176.9° | 0.3° |
| C15 | N14 | C13 | H132 | 141.2° | 60.0° |
| C15 | N14 | C13 | H131 | 22.0° | 60.0° |
| O16 | C15 | C17 | C22 | 179.2° | 0.0° |
| O16 | C15 | C17 | N18 | 2.2° | 179.7° |
| O16 | C15 | N14 | H141 | 179.7° | 180.0° |
| C15 | C17 | C22 | O23 | 1.3° | 0.3° |
| C15 | C17 | C22 | N18 | 178.6° | 179.7° |
| C15 | C17 | C22 | C21 | 179.5° | 179.7° |
| C15 | C17 | N18 | C19 | 179.5° | 179.7° |
| C17 | C15 | N14 | H141 | 1.3° | 0.0° |
| O23 | C22 | C17 | C21 | 179.3° | 180.0° |
| O23 | C22 | C17 | N18 | 179.8° | 180.0° |
| O23 | C22 | C21 | C20 | 179.7° | 179.9° |
| O23 | C22 | C21 | H211 | 0.3° | 0.0° |
| C22 | C17 | N18 | C19 | 0.9° | 0.0° |
| C17 | C22 | C21 | C20 | 0.5° | 0.0° |
| C17 | C22 | C21 | H211 | 179.6° | 179.9° |
| C17 | C22 | O23 | H231 | 180.0° | 90.0° |
| N18 | C17 | C22 | C21 | 0.9° | 0.0° |
| C17 | N18 | C19 | C20 | 0.4° | 0.1° |
| C17 | N18 | C19 | H191 | 179.6° | 180.0° |
| C22 | C21 | C20 | H211 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 0.0° | 0.1° |
| C22 | C21 | C20 | H201 | 180.0° | 180.0° |
| C21 | C22 | O23 | H231 | 0.7° | 90.0° |
| N18 | C19 | C20 | C21 | 0.1° | 0.1° |
| N18 | C19 | C20 | H191 | 180.0° | 179.9° |
| N18 | C19 | C20 | H201 | 179.9° | 179.9° |
| C21 | C20 | C19 | H201 | 180.0° | 180.0° |
| C21 | C20 | C19 | H191 | 179.9° | 180.0° |
| C19 | C20 | C21 | H211 | 180.0° | 180.0° |
| H132 | C13 | C12 | H122 | 169.7° | 60.1° |
| H132 | C13 | C12 | H121 | 69.3° | 180.0° |
| H132 | C13 | N14 | H141 | 38.8° | 120.1° |
| H131 | C13 | C12 | H122 | 50.5° | 180.0° |
| H131 | C13 | C12 | H121 | 171.5° | 60.1° |
| H131 | C13 | N14 | H141 | 158.0° | 120.0° |
| H122 | C12 | N11 | H111 | 159.9° | 120.1° |
| H121 | C12 | N11 | H111 | 38.8° | 120.0° |
| H201 | C20 | C19 | H191 | 0.1° | 0.0° |
| H201 | C20 | C21 | H211 | 0.0° | 0.1° |
| H013 | C01 | H011 | H012 | 120.0° | 120.1° |
