UOT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N16 | C15 | sing | 1.36Å | 1.36Å | Aromatic |
| N16 | C17 | doub | 1.30Å | 1.34Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.42Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| CL1 | C17 | sing | 1.74Å | 1.78Å | |
| C15 | C08 | sing | 1.41Å | 1.36Å | Aromatic |
| C17 | N07 | sing | 1.37Å | 1.33Å | Aromatic |
| C13 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | N07 | sing | 1.38Å | 1.35Å | Aromatic |
| C08 | C09 | doub | 1.39Å | 1.42Å | Aromatic |
| N07 | C06 | sing | 1.40Å | 1.45Å | |
| C10 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | O11 | sing | 1.36Å | 1.40Å | |
| C12 | O11 | sing | 1.43Å | 1.40Å | |
| C05 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.37Å | 1.38Å | Aromatic |
| C06 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C04 | C03 | doub | 1.40Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.37Å | 1.38Å | Aromatic |
| C03 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.47Å | 1.52Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C02 | H6 | sing | 1.08Å | 1.08Å | |
| C04 | H9 | sing | 1.08Å | 1.08Å | |
| C05 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C02 | O1 | doub | 1.21Å | 1.43Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | N16 | C17 | 108.7° | 109.7° |
| N16 | C15 | C14 | 133.6° | 133.4° |
| N16 | C15 | C08 | 106.8° | 107.0° |
| N16 | C17 | CL1 | 125.4° | 125.0° |
| N16 | C17 | N07 | 107.9° | 110.0° |
| C15 | C14 | C13 | 119.9° | 119.9° |
| C14 | C15 | C08 | 119.5° | 119.6° |
| C15 | C14 | H5 | 120.1° | 120.1° |
| C14 | C13 | C10 | 120.2° | 120.4° |
| C14 | C13 | H4 | 119.9° | 119.8° |
| C13 | C14 | H5 | 120.1° | 120.1° |
| CL1 | C17 | N07 | 126.7° | 125.0° |
| C15 | C08 | N07 | 107.6° | 106.0° |
| C15 | C08 | C09 | 120.7° | 119.9° |
| C17 | N07 | C08 | 109.1° | 107.2° |
| C17 | N07 | C06 | 128.7° | 126.4° |
| C13 | C10 | C09 | 119.9° | 120.3° |
| C13 | C10 | O11 | 120.9° | 119.8° |
| C10 | C13 | H4 | 119.9° | 119.8° |
| N07 | C08 | C09 | 131.7° | 134.0° |
| C08 | N07 | C06 | 122.2° | 126.4° |
| C08 | C09 | C10 | 119.8° | 119.9° |
| C08 | C09 | H11 | 120.1° | 120.1° |
| N07 | C06 | C05 | 120.5° | 119.9° |
| N07 | C06 | C19 | 119.5° | 119.9° |
| C09 | C10 | O11 | 119.2° | 119.9° |
| C10 | C09 | H11 | 120.1° | 120.1° |
| C10 | O11 | C12 | 114.2° | 117.0° |
| O11 | C12 | H1 | 109.5° | 109.5° |
| O11 | C12 | H2 | 109.4° | 109.5° |
| O11 | C12 | H3 | 109.5° | 109.4° |
| C06 | C05 | C04 | 120.0° | 120.2° |
| C05 | C06 | C19 | 120.0° | 120.2° |
| C06 | C05 | H10 | 120.0° | 119.9° |
| C05 | C04 | C03 | 120.2° | 119.8° |
| C05 | C04 | H9 | 119.9° | 120.1° |
| C04 | C05 | H10 | 120.0° | 119.9° |
| C06 | C19 | C20 | 120.1° | 120.1° |
| C06 | C19 | H12 | 120.0° | 119.9° |
| C04 | C03 | C20 | 120.1° | 119.8° |
| C04 | C03 | C02 | 119.0° | 120.1° |
| C03 | C04 | H9 | 119.9° | 120.1° |
| C19 | C20 | C03 | 119.6° | 119.9° |
| C20 | C19 | H12 | 120.0° | 120.0° |
| C19 | C20 | H13 | 120.2° | 120.1° |
| C20 | C03 | C02 | 120.9° | 120.1° |
| C03 | C20 | H13 | 120.2° | 120.0° |
| C03 | C02 | H6 | 126.2° | 120.0° |
| C03 | C02 | O1 | 107.6° | 120.0° |
| H1 | C12 | H2 | 109.5° | 109.5° |
| H1 | C12 | H3 | 109.5° | 109.5° |
| H2 | C12 | H3 | 109.5° | 109.5° |
| H6 | C02 | O1 | 126.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N16 | C15 | C14 | C08 | 180.0° | 180.0° |
| N16 | C15 | C14 | C13 | 180.0° | 180.0° |
| C15 | N16 | C17 | CL1 | 179.9° | 180.0° |
| C15 | N16 | C17 | N07 | 0.1° | 0.0° |
| N16 | C15 | C08 | N07 | 0.1° | 0.0° |
| N16 | C15 | C08 | C09 | 180.0° | 180.0° |
| N16 | C15 | C14 | H5 | 0.1° | 0.0° |
| C17 | N16 | C15 | C14 | 180.0° | 180.0° |
| N16 | C17 | CL1 | N07 | 179.8° | 179.9° |
| C17 | N16 | C15 | C08 | 0.0° | 0.0° |
| N16 | C17 | N07 | C08 | 0.2° | 0.1° |
| N16 | C17 | N07 | C06 | 179.6° | 179.9° |
| C15 | C14 | C13 | H5 | 180.0° | 180.0° |
| C15 | C14 | C13 | C10 | 0.2° | 0.0° |
| C14 | C15 | C08 | N07 | 179.9° | 180.0° |
| C14 | C15 | C08 | C09 | 0.0° | 0.0° |
| C15 | C14 | C13 | H4 | 179.8° | 179.9° |
| C13 | C14 | C15 | C08 | 0.0° | 0.0° |
| C14 | C13 | C10 | H4 | 180.0° | 179.9° |
| C14 | C13 | C10 | C09 | 0.3° | 0.0° |
| C14 | C13 | C10 | O11 | 180.0° | 179.8° |
| CL1 | C17 | N07 | C08 | 180.0° | 180.0° |
| CL1 | C17 | N07 | C06 | 0.6° | 0.0° |
| C15 | C08 | N07 | C17 | 0.2° | 0.1° |
| C15 | C08 | N07 | C09 | 179.9° | 179.9° |
| C15 | C08 | N07 | C06 | 179.6° | 179.9° |
| C15 | C08 | C09 | C10 | 0.2° | 0.0° |
| C08 | C15 | C14 | H5 | 179.9° | 180.0° |
| C15 | C08 | C09 | H11 | 179.8° | 179.7° |
| C17 | N07 | C08 | C06 | 179.4° | 180.0° |
| C17 | N07 | C08 | C09 | 179.9° | 180.0° |
| C17 | N07 | C06 | C05 | 102.1° | 65.0° |
| C17 | N07 | C06 | C19 | 79.9° | 115.0° |
| C13 | C10 | C09 | C08 | 0.3° | 0.0° |
| C13 | C10 | C09 | O11 | 179.7° | 179.7° |
| C13 | C10 | O11 | C12 | 66.2° | 0.3° |
| C10 | C13 | C14 | H5 | 179.8° | 180.0° |
| C13 | C10 | C09 | H11 | 179.7° | 179.7° |
| N07 | C08 | C09 | C10 | 179.7° | 180.0° |
| C08 | N07 | C06 | C05 | 78.5° | 115.0° |
| C08 | N07 | C06 | C19 | 99.4° | 65.0° |
| N07 | C08 | C09 | H11 | 0.3° | 0.2° |
| C09 | C08 | N07 | C06 | 0.4° | 0.0° |
| C08 | C09 | C10 | H11 | 180.0° | 179.8° |
| C08 | C09 | C10 | O11 | 180.0° | 179.8° |
| N07 | C06 | C05 | C19 | 177.9° | 180.0° |
| N07 | C06 | C05 | C04 | 179.0° | 180.0° |
| N07 | C06 | C19 | C20 | 179.1° | 180.0° |
| N07 | C06 | C05 | H10 | 1.0° | 0.0° |
| N07 | C06 | C19 | H12 | 1.0° | 0.0° |
| C09 | C10 | O11 | C12 | 114.2° | 180.0° |
| C09 | C10 | C13 | H4 | 179.7° | 180.0° |
| C10 | O11 | C12 | H1 | 180.0° | 60.0° |
| C10 | O11 | C12 | H2 | 60.0° | 180.0° |
| C10 | O11 | C12 | H3 | 60.0° | 60.0° |
| O11 | C10 | C13 | H4 | 0.0° | 0.3° |
| O11 | C10 | C09 | H11 | 0.0° | 0.0° |
| O11 | C12 | H1 | H2 | 120.0° | 120.0° |
| O11 | C12 | H1 | H3 | 120.0° | 120.0° |
| O11 | C12 | H2 | H3 | 120.0° | 120.0° |
| C06 | C05 | C04 | H10 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 0.5° | 0.1° |
| C05 | C06 | C19 | C20 | 1.1° | 0.0° |
| C06 | C05 | C04 | H9 | 179.5° | 180.0° |
| C05 | C06 | C19 | H12 | 178.9° | 180.0° |
| C04 | C05 | C06 | C19 | 1.1° | 0.1° |
| C05 | C04 | C03 | H9 | 180.0° | 180.0° |
| C05 | C04 | C03 | C20 | 0.1° | 0.0° |
| C05 | C04 | C03 | C02 | 179.7° | 179.8° |
| C06 | C19 | C20 | H12 | 180.0° | 180.0° |
| C06 | C19 | C20 | C03 | 0.5° | 0.0° |
| C19 | C06 | C05 | H10 | 178.9° | 180.0° |
| C06 | C19 | C20 | H13 | 179.5° | 179.8° |
| C04 | C03 | C20 | C19 | 0.0° | 0.0° |
| C04 | C03 | C20 | C02 | 179.8° | 179.7° |
| C04 | C03 | C02 | H6 | 15.3° | 0.3° |
| C03 | C04 | C05 | H10 | 179.5° | 180.0° |
| C04 | C03 | C20 | H13 | 179.9° | 179.8° |
| C04 | C03 | C02 | O1 | 164.8° | 179.8° |
| C19 | C20 | C03 | H13 | 180.0° | 179.7° |
| C19 | C20 | C03 | C02 | 179.7° | 179.7° |
| C20 | C03 | C02 | H6 | 164.5° | 180.0° |
| C20 | C03 | C04 | H9 | 180.0° | 180.0° |
| C03 | C20 | C19 | H12 | 179.5° | 180.0° |
| C20 | C03 | C02 | O1 | 15.4° | 0.0° |
| C03 | C02 | H6 | O1 | 180.0° | 180.0° |
| C02 | C03 | C04 | H9 | 0.2° | 0.3° |
| C02 | C03 | C20 | H13 | 0.3° | 0.0° |
| H1 | C12 | H2 | H3 | 120.0° | 120.0° |
| H4 | C13 | C14 | H5 | 0.2° | 0.0° |
| H9 | C04 | C05 | H10 | 0.5° | 0.0° |
| H12 | C19 | C20 | H13 | 0.5° | 0.2° |
