IV6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL01 | C02 | sing | 1.74Å | 1.78Å | |
| C02 | N21 | doub | 1.32Å | 1.45Å | Aromatic |
| C02 | N03 | sing | 1.32Å | 1.43Å | Aromatic |
| N03 | C04 | doub | 1.33Å | 1.42Å | Aromatic |
| C04 | N05 | sing | 1.38Å | 1.43Å | |
| C04 | C07 | sing | 1.41Å | 1.52Å | Aromatic |
| N05 | C06 | sing | 1.46Å | 1.45Å | |
| C07 | N20 | sing | 1.36Å | 1.33Å | Aromatic |
| C07 | C08 | doub | 1.41Å | 1.36Å | Aromatic |
| C08 | N09 | sing | 1.37Å | 1.31Å | Aromatic |
| C08 | N21 | sing | 1.33Å | 1.48Å | Aromatic |
| N09 | C10 | sing | 1.40Å | 1.44Å | |
| N09 | C19 | sing | 1.37Å | 1.35Å | Aromatic |
| C10 | C18 | doub | 1.39Å | 1.52Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.51Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.52Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.53Å | |
| C12 | C16 | sing | 1.40Å | 1.53Å | Aromatic |
| C13 | O14 | doub | 1.21Å | 1.26Å | |
| C13 | O15 | sing | 1.35Å | 1.26Å | |
| C16 | C17 | doub | 1.38Å | 1.53Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.52Å | Aromatic |
| C19 | N20 | doub | 1.30Å | 1.35Å | Aromatic |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H063 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| O15 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL01 | C02 | N21 | 117.9° | 118.8° |
| CL01 | C02 | N03 | 121.7° | 118.8° |
| N21 | C02 | N03 | 120.4° | 122.4° |
| C02 | N21 | C08 | 119.5° | 120.7° |
| C02 | N03 | C04 | 119.4° | 121.2° |
| N03 | C04 | N05 | 120.5° | 120.8° |
| N03 | C04 | C07 | 120.1° | 118.5° |
| N05 | C04 | C07 | 119.5° | 120.7° |
| C04 | N05 | C06 | 117.7° | 120.0° |
| C04 | N05 | H051 | 107.4° | 120.0° |
| C04 | C07 | N20 | 132.4° | 134.6° |
| C04 | C07 | C08 | 119.6° | 118.2° |
| N05 | C06 | H062 | 109.5° | 109.5° |
| N05 | C06 | H063 | 109.5° | 109.5° |
| N05 | C06 | H061 | 109.4° | 109.5° |
| C06 | N05 | H051 | 107.4° | 120.0° |
| N20 | C07 | C08 | 108.0° | 107.2° |
| C07 | N20 | C19 | 107.6° | 109.5° |
| C07 | C08 | N09 | 108.4° | 106.0° |
| C07 | C08 | N21 | 121.1° | 119.1° |
| N09 | C08 | N21 | 130.5° | 134.9° |
| C08 | N09 | C10 | 123.5° | 126.3° |
| C08 | N09 | C19 | 108.4° | 107.4° |
| C10 | N09 | C19 | 128.1° | 126.3° |
| N09 | C10 | C18 | 119.8° | 120.0° |
| N09 | C10 | C11 | 119.1° | 120.0° |
| N09 | C19 | N20 | 107.6° | 110.0° |
| N09 | C19 | H191 | 126.2° | 125.1° |
| C18 | C10 | C11 | 121.1° | 120.0° |
| C10 | C18 | C17 | 119.4° | 120.3° |
| C10 | C18 | H181 | 120.3° | 119.9° |
| C10 | C11 | C12 | 119.9° | 119.8° |
| C10 | C11 | H111 | 120.0° | 120.1° |
| C11 | C12 | C13 | 120.0° | 120.1° |
| C11 | C12 | C16 | 119.6° | 119.7° |
| C12 | C11 | H111 | 120.0° | 120.1° |
| C13 | C12 | C16 | 120.4° | 120.2° |
| C12 | C13 | O14 | 119.6° | 120.1° |
| C12 | C13 | O15 | 120.3° | 120.0° |
| C12 | C16 | C17 | 120.1° | 120.0° |
| C12 | C16 | H161 | 120.0° | 120.0° |
| O14 | C13 | O15 | 120.1° | 120.0° |
| C13 | O15 | H1 | 109.5° | 117.0° |
| C16 | C17 | C18 | 120.0° | 120.2° |
| C16 | C17 | H171 | 120.0° | 119.9° |
| C17 | C16 | H161 | 120.0° | 120.0° |
| C18 | C17 | H171 | 120.0° | 119.9° |
| C17 | C18 | H181 | 120.3° | 119.9° |
| N20 | C19 | H191 | 126.2° | 125.0° |
| H062 | C06 | H063 | 109.4° | 109.5° |
| H062 | C06 | H061 | 109.5° | 109.5° |
| H063 | C06 | H061 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL01 | C02 | N21 | N03 | 179.6° | 179.6° |
| CL01 | C02 | N03 | C04 | 179.6° | 179.7° |
| CL01 | C02 | N21 | C08 | 180.0° | 179.7° |
| N21 | C02 | N03 | C04 | 0.9° | 0.1° |
| C02 | N21 | C08 | C07 | 0.2° | 0.1° |
| C02 | N21 | C08 | N09 | 179.7° | 180.0° |
| C02 | N03 | C04 | N05 | 179.6° | 180.0° |
| C02 | N03 | C04 | C07 | 1.0° | 0.1° |
| N03 | C02 | N21 | C08 | 0.5° | 0.1° |
| N03 | C04 | N05 | C07 | 179.4° | 179.9° |
| N03 | C04 | N05 | C06 | 0.8° | 0.1° |
| N03 | C04 | C07 | N20 | 179.4° | 180.0° |
| N03 | C04 | C07 | C08 | 0.8° | 0.0° |
| N03 | C04 | N05 | H051 | 120.4° | 180.0° |
| C04 | N05 | C06 | H051 | 121.1° | 180.0° |
| N05 | C04 | C07 | N20 | 0.0° | 0.1° |
| N05 | C04 | C07 | C08 | 179.8° | 180.0° |
| C04 | N05 | C06 | H062 | 180.0° | 60.0° |
| C04 | N05 | C06 | H063 | 60.0° | 60.0° |
| C04 | N05 | C06 | H061 | 60.0° | 180.0° |
| C07 | C04 | N05 | C06 | 178.6° | 180.0° |
| C04 | C07 | N20 | C08 | 179.8° | 180.0° |
| C04 | C07 | C08 | N09 | 180.0° | 180.0° |
| C04 | C07 | C08 | N21 | 0.4° | 0.0° |
| C04 | C07 | N20 | C19 | 179.8° | 180.0° |
| C07 | C04 | N05 | H051 | 60.2° | 0.0° |
| N05 | C06 | H062 | H063 | 120.0° | 120.0° |
| N05 | C06 | H062 | H061 | 120.0° | 120.1° |
| N05 | C06 | H063 | H061 | 120.0° | 120.0° |
| N20 | C07 | C08 | N09 | 0.2° | 0.0° |
| N20 | C07 | C08 | N21 | 179.8° | 180.0° |
| C07 | N20 | C19 | N09 | 0.1° | 0.1° |
| C07 | N20 | C19 | H191 | 179.9° | 180.0° |
| C07 | C08 | N09 | N21 | 179.6° | 179.9° |
| C07 | C08 | N09 | C10 | 180.0° | 180.0° |
| C07 | C08 | N09 | C19 | 0.2° | 0.0° |
| C08 | C07 | N20 | C19 | 0.1° | 0.1° |
| C08 | N09 | C10 | C19 | 179.7° | 180.0° |
| C08 | N09 | C10 | C18 | 124.8° | 50.0° |
| C08 | N09 | C10 | C11 | 54.1° | 130.2° |
| C08 | N09 | C19 | N20 | 0.2° | 0.0° |
| C08 | N09 | C19 | H191 | 179.8° | 180.0° |
| N21 | C08 | N09 | C10 | 0.5° | 0.0° |
| N21 | C08 | N09 | C19 | 179.8° | 179.9° |
| N09 | C10 | C18 | C11 | 178.9° | 179.8° |
| N09 | C10 | C11 | C12 | 179.6° | 179.7° |
| N09 | C10 | C18 | C17 | 179.7° | 179.7° |
| C10 | N09 | C19 | N20 | 179.9° | 180.0° |
| N09 | C10 | C11 | H111 | 0.4° | 0.2° |
| N09 | C10 | C18 | H181 | 0.2° | 0.2° |
| C10 | N09 | C19 | H191 | 0.0° | 0.0° |
| C19 | N09 | C10 | C18 | 55.5° | 130.0° |
| C19 | N09 | C10 | C11 | 125.6° | 49.8° |
| N09 | C19 | N20 | H191 | 180.0° | 180.0° |
| C18 | C10 | C11 | C12 | 0.7° | 0.0° |
| C10 | C18 | C17 | C16 | 0.6° | 0.0° |
| C10 | C18 | C17 | H181 | 180.0° | 180.0° |
| C10 | C18 | C17 | H171 | 179.4° | 180.0° |
| C18 | C10 | C11 | H111 | 179.3° | 180.0° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 179.4° | 180.0° |
| C10 | C11 | C12 | C16 | 0.2° | 0.0° |
| C11 | C10 | C18 | C17 | 0.9° | 0.0° |
| C11 | C10 | C18 | H181 | 179.1° | 180.0° |
| C11 | C12 | C13 | C16 | 179.6° | 180.0° |
| C11 | C12 | C13 | O14 | 20.0° | 0.1° |
| C11 | C12 | C13 | O15 | 160.7° | 180.0° |
| C11 | C12 | C16 | C17 | 0.1° | 0.0° |
| C11 | C12 | C16 | H161 | 179.9° | 180.0° |
| C12 | C13 | O14 | O15 | 179.4° | 179.9° |
| C13 | C12 | C16 | C17 | 179.6° | 180.0° |
| C13 | C12 | C11 | H111 | 0.6° | 0.0° |
| C13 | C12 | C16 | H161 | 0.3° | 0.0° |
| C12 | C13 | O15 | H1 | 179.4° | 180.0° |
| C16 | C12 | C13 | O14 | 159.6° | 180.0° |
| C16 | C12 | C13 | O15 | 19.7° | 0.0° |
| C12 | C16 | C17 | H161 | 180.0° | 180.0° |
| C12 | C16 | C17 | C18 | 0.1° | 0.0° |
| C12 | C16 | C17 | H171 | 179.9° | 179.9° |
| C16 | C12 | C11 | H111 | 179.8° | 180.0° |
| O14 | C13 | O15 | H1 | 0.0° | 0.0° |
| C16 | C17 | C18 | H171 | 180.0° | 180.0° |
| C16 | C17 | C18 | H181 | 179.4° | 180.0° |
| C18 | C17 | C16 | H161 | 179.9° | 180.0° |
| H171 | C17 | C16 | H161 | 0.1° | 0.0° |
| H171 | C17 | C18 | H181 | 0.6° | 0.1° |
| H062 | C06 | H063 | H061 | 120.0° | 120.0° |
| H062 | C06 | N05 | H051 | 58.9° | 120.0° |
| H063 | C06 | N05 | H051 | 178.9° | 120.0° |
| H061 | C06 | N05 | H051 | 61.2° | 0.0° |
