OTJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | N23 | doub | 1.29Å | 1.31Å | |
| C8 | N28 | sing | 1.39Å | 1.36Å | |
| C9 | C14 | sing | 1.48Å | 1.47Å | |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C20 | sing | 1.51Å | 1.51Å | |
| C11 | N28 | sing | 1.40Å | 1.41Å | |
| C12 | N29 | sing | 1.40Å | 1.41Å | |
| C13 | CL3 | sing | 1.74Å | 1.72Å | |
| C14 | C15 | doub | 1.36Å | 1.38Å | Aromatic |
| C14 | N24 | sing | 1.35Å | 1.37Å | Aromatic |
| C15 | N27 | sing | 1.37Å | 1.35Å | Aromatic |
| C15 | CL5 | sing | 1.74Å | 1.74Å | |
| C16 | C21 | sing | 1.51Å | 1.48Å | |
| C16 | N24 | doub | 1.30Å | 1.33Å | Aromatic |
| C16 | N27 | sing | 1.36Å | 1.37Å | Aromatic |
| C17 | C22 | sing | 1.51Å | 1.52Å | |
| C17 | N30 | sing | 1.35Å | 1.37Å | |
| C17 | O31 | doub | 1.21Å | 1.23Å | |
| C18 | N29 | sing | 1.35Å | 1.38Å | |
| C18 | O32 | doub | 1.22Å | 1.23Å | |
| C18 | O33 | sing | 1.35Å | 1.35Å | |
| C19 | O33 | sing | 1.45Å | 1.43Å | |
| C20 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | N30 | sing | 1.46Å | 1.47Å | |
| N23 | N25 | sing | 1.40Å | 1.37Å | |
| N25 | N26 | sing | 1.37Å | 1.34Å | |
| N26 | N28 | sing | 1.37Å | 1.33Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| N29 | H29 | sing | 0.97Å | 1.00Å | |
| N27 | H27 | sing | 0.97Å | 1.00Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| N30 | H30 | sing | 0.97Å | 1.00Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| N25 | H25 | sing | 0.97Å | 1.00Å | |
| N26 | H26 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C1 | C9 | 120.4° | 119.9° |
| C1 | C4 | C12 | 120.6° | 120.0° |
| C4 | C1 | H1 | 119.8° | 120.0° |
| C1 | C4 | H4 | 119.7° | 120.0° |
| C1 | C9 | C2 | 118.8° | 119.9° |
| C1 | C9 | C14 | 117.4° | 120.1° |
| C9 | C1 | H1 | 119.8° | 120.0° |
| C5 | C2 | C9 | 121.7° | 120.0° |
| C2 | C5 | C12 | 118.0° | 120.0° |
| C5 | C2 | H2 | 119.1° | 120.0° |
| C2 | C5 | H5 | 121.0° | 120.0° |
| C2 | C9 | C14 | 123.9° | 120.1° |
| C9 | C2 | H2 | 119.2° | 120.0° |
| C6 | C3 | C11 | 118.0° | 119.9° |
| C3 | C6 | C13 | 119.9° | 120.1° |
| C6 | C3 | H3 | 121.0° | 120.1° |
| C3 | C6 | H6 | 120.1° | 119.9° |
| C3 | C11 | C10 | 123.1° | 119.9° |
| C3 | C11 | N28 | 116.6° | 120.0° |
| C11 | C3 | H3 | 121.0° | 120.0° |
| C4 | C12 | C5 | 120.5° | 120.1° |
| C4 | C12 | N29 | 115.1° | 119.9° |
| C12 | C4 | H4 | 119.7° | 120.0° |
| C5 | C12 | N29 | 124.3° | 119.9° |
| C12 | C5 | H5 | 121.0° | 120.0° |
| C6 | C13 | C7 | 121.0° | 120.2° |
| C6 | C13 | CL3 | 119.9° | 119.9° |
| C13 | C6 | H6 | 120.0° | 120.0° |
| C10 | C7 | C13 | 120.2° | 120.1° |
| C7 | C10 | C11 | 117.8° | 119.9° |
| C7 | C10 | C20 | 118.5° | 120.0° |
| C10 | C7 | H7 | 119.9° | 119.9° |
| C7 | C13 | CL3 | 119.1° | 119.9° |
| C13 | C7 | H7 | 119.9° | 120.0° |
| N23 | C8 | N28 | 108.3° | 109.2° |
| C8 | N23 | N25 | 106.9° | 108.8° |
| N23 | C8 | H8 | 125.8° | 125.4° |
| C8 | N28 | C11 | 126.9° | 126.1° |
| C8 | N28 | N26 | 109.0° | 107.8° |
| N28 | C8 | H8 | 125.9° | 125.4° |
| C9 | C14 | C15 | 127.2° | 126.1° |
| C9 | C14 | N24 | 124.1° | 126.1° |
| C11 | C10 | C20 | 123.7° | 120.1° |
| C10 | C11 | N28 | 120.3° | 120.1° |
| C10 | C20 | C22 | 109.2° | 109.5° |
| C10 | C20 | H201 | 109.6° | 109.5° |
| C10 | C20 | H202 | 109.5° | 109.4° |
| C11 | N28 | N26 | 123.9° | 126.1° |
| C12 | N29 | C18 | 125.1° | 120.0° |
| C12 | N29 | H29 | 117.4° | 120.0° |
| C15 | C14 | N24 | 108.7° | 107.8° |
| C14 | C15 | N27 | 107.3° | 106.7° |
| C14 | C15 | CL5 | 133.1° | 126.6° |
| C14 | N24 | C16 | 106.3° | 109.3° |
| N27 | C15 | CL5 | 119.7° | 126.7° |
| C15 | N27 | C16 | 106.9° | 107.3° |
| C15 | N27 | H27 | 126.6° | 126.4° |
| C21 | C16 | N24 | 128.1° | 125.5° |
| C21 | C16 | N27 | 121.0° | 125.6° |
| C16 | C21 | N30 | 112.5° | 109.5° |
| C16 | C21 | H211 | 108.7° | 109.5° |
| C16 | C21 | H212 | 108.7° | 109.4° |
| N24 | C16 | N27 | 110.9° | 108.9° |
| C16 | N27 | H27 | 126.5° | 126.3° |
| C22 | C17 | N30 | 115.6° | 120.0° |
| C22 | C17 | O31 | 122.0° | 120.0° |
| C17 | C22 | C20 | 116.2° | 109.5° |
| C17 | C22 | H221 | 107.8° | 109.5° |
| C17 | C22 | H222 | 107.7° | 109.4° |
| N30 | C17 | O31 | 122.3° | 119.9° |
| C17 | N30 | C21 | 122.1° | 120.0° |
| C17 | N30 | H30 | 119.0° | 120.0° |
| N29 | C18 | O32 | 127.4° | 120.0° |
| N29 | C18 | O33 | 108.8° | 120.0° |
| C18 | N29 | H29 | 117.5° | 120.0° |
| O32 | C18 | O33 | 123.8° | 120.0° |
| C18 | O33 | C19 | 111.6° | 117.0° |
| O33 | C19 | H191 | 109.5° | 109.5° |
| O33 | C19 | H192 | 109.5° | 109.5° |
| O33 | C19 | H193 | 109.5° | 109.4° |
| C22 | C20 | H201 | 109.5° | 109.5° |
| C22 | C20 | H202 | 109.5° | 109.5° |
| C20 | C22 | H221 | 107.7° | 109.5° |
| C20 | C22 | H222 | 107.8° | 109.5° |
| N30 | C21 | H211 | 108.7° | 109.5° |
| N30 | C21 | H212 | 108.7° | 109.5° |
| C21 | N30 | H30 | 119.0° | 120.0° |
| N23 | N25 | N26 | 109.3° | 107.4° |
| N23 | N25 | H25 | 109.5° | 126.4° |
| N25 | N26 | N28 | 106.4° | 106.8° |
| N26 | N25 | H25 | 109.5° | 126.3° |
| N25 | N26 | H26 | 110.2° | 111.0° |
| N28 | N26 | H26 | 110.2° | 110.9° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.4° | 109.5° |
| H191 | C19 | H193 | 109.5° | 109.4° |
| H192 | C19 | H193 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C1 | C9 | H1 | 180.0° | 179.8° |
| C4 | C1 | C9 | C2 | 1.4° | 0.0° |
| C1 | C4 | C12 | H4 | 180.0° | 180.0° |
| C1 | C4 | C12 | C5 | 1.0° | 0.0° |
| C4 | C1 | C9 | C14 | 178.2° | 180.0° |
| C1 | C4 | C12 | N29 | 179.4° | 180.0° |
| C1 | C9 | C2 | C5 | 0.8° | 0.1° |
| C1 | C9 | C2 | C14 | 179.6° | 179.9° |
| C9 | C1 | C4 | C12 | 0.6° | 0.0° |
| C1 | C9 | C14 | C15 | 153.4° | 145.0° |
| C1 | C9 | C14 | N24 | 26.0° | 35.2° |
| C9 | C1 | C4 | H4 | 179.4° | 180.0° |
| C1 | C9 | C2 | H2 | 179.2° | 180.0° |
| C5 | C2 | C9 | H2 | 180.0° | 179.9° |
| C2 | C5 | C12 | C4 | 1.6° | 0.0° |
| C2 | C5 | C12 | H5 | 180.0° | 179.9° |
| C5 | C2 | C9 | C14 | 178.8° | 180.0° |
| C2 | C5 | C12 | N29 | 179.8° | 179.9° |
| C9 | C2 | C5 | C12 | 0.7° | 0.1° |
| C2 | C9 | C14 | C15 | 26.2° | 35.1° |
| C2 | C9 | C14 | N24 | 154.4° | 144.7° |
| C2 | C9 | C1 | H1 | 178.5° | 179.8° |
| C9 | C2 | C5 | H5 | 179.4° | 180.0° |
| C6 | C3 | C11 | H3 | 180.0° | 179.8° |
| C3 | C6 | C13 | H6 | 180.0° | 180.0° |
| C3 | C6 | C13 | C7 | 0.3° | 0.0° |
| C6 | C3 | C11 | C10 | 0.3° | 0.0° |
| C6 | C3 | C11 | N28 | 179.5° | 180.0° |
| C3 | C6 | C13 | CL3 | 179.8° | 180.0° |
| C11 | C3 | C6 | C13 | 0.5° | 0.0° |
| C3 | C11 | C10 | C7 | 0.1° | 0.0° |
| C3 | C11 | N28 | C8 | 58.4° | 85.0° |
| C3 | C11 | C10 | N28 | 179.8° | 180.0° |
| C3 | C11 | C10 | C20 | 180.0° | 180.0° |
| C3 | C11 | N28 | N26 | 117.2° | 95.0° |
| C11 | C3 | C6 | H6 | 179.5° | 180.0° |
| C4 | C12 | C5 | N29 | 178.3° | 180.0° |
| C4 | C12 | N29 | C18 | 167.3° | 33.3° |
| C12 | C4 | C1 | H1 | 179.4° | 179.8° |
| C4 | C12 | C5 | H5 | 178.5° | 179.9° |
| C4 | C12 | N29 | H29 | 12.7° | 146.6° |
| C5 | C12 | N29 | C18 | 14.4° | 146.7° |
| C5 | C12 | C4 | H4 | 179.1° | 180.0° |
| C12 | C5 | C2 | H2 | 179.3° | 180.0° |
| C5 | C12 | N29 | H29 | 165.6° | 33.4° |
| C6 | C13 | C7 | C10 | 0.1° | 0.0° |
| C6 | C13 | C7 | CL3 | 179.9° | 180.0° |
| C13 | C6 | C3 | H3 | 179.5° | 179.7° |
| C6 | C13 | C7 | H7 | 179.9° | 180.0° |
| C10 | C7 | C13 | H7 | 180.0° | 180.0° |
| C7 | C10 | C11 | C20 | 179.9° | 180.0° |
| C7 | C10 | C11 | N28 | 179.8° | 180.0° |
| C10 | C7 | C13 | CL3 | 179.8° | 180.0° |
| C7 | C10 | C20 | C22 | 92.9° | 95.0° |
| C7 | C10 | C20 | H201 | 27.0° | 25.0° |
| C7 | C10 | C20 | H202 | 147.1° | 145.0° |
| C13 | C7 | C10 | C11 | 0.3° | 0.0° |
| C13 | C7 | C10 | C20 | 179.8° | 180.0° |
| C7 | C13 | C6 | H6 | 179.7° | 180.0° |
| N23 | C8 | N28 | H8 | 180.0° | 179.9° |
| N23 | C8 | N28 | C11 | 175.9° | 180.0° |
| C8 | N23 | N25 | N26 | 0.2° | 0.1° |
| N23 | C8 | N28 | N26 | 0.3° | 0.1° |
| C8 | N23 | N25 | H25 | 119.8° | 180.0° |
| C8 | N28 | C11 | C10 | 121.3° | 95.0° |
| C8 | N28 | C11 | N26 | 175.7° | 179.9° |
| N28 | C8 | N23 | N25 | 0.2° | 0.1° |
| C8 | N28 | N26 | N25 | 0.1° | 0.0° |
| C8 | N28 | N26 | H26 | 119.4° | 121.2° |
| C9 | C14 | C15 | N24 | 179.5° | 179.8° |
| C9 | C14 | C15 | N27 | 179.5° | 180.0° |
| C9 | C14 | C15 | CL5 | 1.0° | 0.1° |
| C9 | C14 | N24 | C16 | 179.6° | 180.0° |
| C14 | C9 | C1 | H1 | 1.8° | 0.2° |
| C14 | C9 | C2 | H2 | 1.2° | 0.1° |
| C11 | C10 | C20 | C22 | 87.0° | 85.0° |
| C10 | C11 | N28 | N26 | 63.0° | 84.9° |
| C10 | C11 | C3 | H3 | 179.7° | 179.7° |
| C11 | C10 | C7 | H7 | 179.7° | 180.0° |
| C11 | C10 | C20 | H201 | 153.1° | 155.0° |
| C11 | C10 | C20 | H202 | 33.0° | 35.0° |
| C20 | C10 | C11 | N28 | 0.3° | 0.1° |
| C10 | C20 | C22 | C17 | 178.9° | 180.0° |
| C10 | C20 | C22 | H201 | 120.0° | 120.0° |
| C10 | C20 | C22 | H202 | 119.9° | 120.0° |
| C20 | C10 | C7 | H7 | 0.2° | 0.0° |
| C10 | C20 | H201 | H202 | 120.1° | 120.0° |
| C10 | C20 | C22 | H221 | 58.0° | 60.0° |
| C10 | C20 | C22 | H222 | 60.1° | 60.0° |
| C11 | N28 | N26 | N25 | 176.2° | 180.0° |
| N28 | C11 | C3 | H3 | 0.6° | 0.2° |
| C11 | N28 | C8 | H8 | 4.1° | 0.2° |
| C11 | N28 | N26 | H26 | 64.3° | 58.9° |
| C12 | N29 | C18 | H29 | 180.0° | 179.9° |
| C12 | N29 | C18 | O32 | 6.8° | 5.4° |
| C12 | N29 | C18 | O33 | 175.1° | 174.7° |
| N29 | C12 | C4 | H4 | 0.6° | 0.0° |
| N29 | C12 | C5 | H5 | 0.2° | 0.0° |
| CL3 | C13 | C6 | H6 | 0.2° | 0.0° |
| CL3 | C13 | C7 | H7 | 0.2° | 0.0° |
| C14 | C15 | N27 | CL5 | 179.6° | 180.0° |
| C15 | C14 | N24 | C16 | 0.2° | 0.2° |
| C14 | C15 | N27 | C16 | 0.0° | 0.1° |
| C14 | C15 | N27 | H27 | 179.9° | 180.0° |
| N24 | C14 | C15 | N27 | 0.1° | 0.2° |
| N24 | C14 | C15 | CL5 | 179.6° | 179.8° |
| C14 | N24 | C16 | C21 | 179.8° | 180.0° |
| C14 | N24 | C16 | N27 | 0.2° | 0.1° |
| C15 | N27 | C16 | C21 | 179.8° | 179.8° |
| C15 | N27 | C16 | N24 | 0.1° | 0.0° |
| C15 | N27 | C16 | H27 | 180.0° | 179.8° |
| CL5 | C15 | N27 | C16 | 179.6° | 179.8° |
| CL5 | C15 | N27 | H27 | 0.5° | 0.0° |
| C21 | C16 | N24 | N27 | 179.6° | 179.9° |
| C16 | C21 | N30 | C17 | 71.3° | 180.0° |
| C16 | C21 | N30 | H211 | 120.5° | 120.0° |
| C16 | C21 | N30 | H212 | 120.4° | 119.9° |
| C21 | C16 | N27 | H27 | 0.2° | 0.0° |
| C16 | C21 | H211 | H212 | 118.6° | 119.9° |
| C16 | C21 | N30 | H30 | 108.7° | 0.1° |
| N24 | C16 | C21 | N30 | 103.1° | 85.0° |
| N24 | C16 | N27 | H27 | 179.8° | 179.9° |
| N24 | C16 | C21 | H211 | 136.5° | 35.1° |
| N24 | C16 | C21 | H212 | 17.3° | 155.0° |
| N27 | C16 | C21 | N30 | 77.3° | 94.8° |
| N27 | C16 | C21 | H211 | 43.1° | 145.1° |
| N27 | C16 | C21 | H212 | 162.2° | 25.1° |
| C22 | C17 | N30 | O31 | 177.4° | 179.9° |
| C17 | C22 | C20 | H221 | 121.0° | 120.0° |
| C17 | C22 | C20 | H222 | 120.9° | 120.0° |
| C22 | C17 | N30 | C21 | 173.9° | 180.0° |
| C17 | C22 | C20 | H201 | 58.9° | 60.0° |
| C17 | C22 | C20 | H202 | 61.1° | 60.0° |
| C17 | C22 | H221 | H222 | 116.9° | 120.0° |
| C22 | C17 | N30 | H30 | 6.1° | 0.1° |
| N30 | C17 | C22 | C20 | 27.5° | 180.0° |
| C17 | N30 | C21 | H30 | 180.0° | 179.9° |
| C17 | N30 | C21 | H211 | 168.2° | 59.9° |
| C17 | N30 | C21 | H212 | 49.2° | 60.1° |
| N30 | C17 | C22 | H221 | 148.5° | 60.0° |
| N30 | C17 | C22 | H222 | 93.4° | 60.1° |
| O31 | C17 | C22 | C20 | 155.1° | 0.0° |
| O31 | C17 | N30 | C21 | 8.7° | 0.1° |
| O31 | C17 | C22 | H221 | 34.1° | 120.0° |
| O31 | C17 | C22 | H222 | 84.0° | 120.0° |
| O31 | C17 | N30 | H30 | 171.3° | 180.0° |
| N29 | C18 | O32 | O33 | 177.8° | 179.9° |
| N29 | C18 | O33 | C19 | 161.4° | 180.0° |
| O32 | C18 | O33 | C19 | 16.8° | 0.1° |
| O32 | C18 | N29 | H29 | 173.2° | 174.7° |
| O33 | C18 | N29 | H29 | 4.9° | 5.2° |
| C18 | O33 | C19 | H191 | 180.0° | 180.0° |
| C18 | O33 | C19 | H192 | 60.0° | 59.9° |
| C18 | O33 | C19 | H193 | 60.0° | 60.1° |
| O33 | C19 | H191 | H192 | 120.0° | 120.1° |
| O33 | C19 | H191 | H193 | 120.0° | 119.9° |
| O33 | C19 | H192 | H193 | 120.0° | 120.0° |
| C22 | C20 | H201 | H202 | 120.1° | 120.0° |
| C20 | C22 | H221 | H222 | 117.0° | 120.0° |
| N30 | C21 | H211 | H212 | 118.6° | 120.0° |
| N23 | N25 | N26 | H25 | 120.0° | 180.0° |
| N23 | N25 | N26 | N28 | 0.0° | 0.0° |
| N25 | N23 | C8 | H8 | 179.8° | 179.8° |
| N23 | N25 | N26 | H26 | 119.5° | 121.1° |
| N25 | N26 | N28 | H26 | 119.5° | 121.1° |
| N26 | N28 | C8 | H8 | 179.8° | 179.8° |
| N28 | N26 | N25 | H25 | 120.0° | 180.0° |
| H1 | C1 | C4 | H4 | 0.6° | 0.2° |
| H2 | C2 | C5 | H5 | 0.6° | 0.1° |
| H3 | C3 | C6 | H6 | 0.5° | 0.2° |
| H201 | C20 | C22 | H221 | 62.0° | 60.0° |
| H201 | C20 | C22 | H222 | 179.9° | 180.0° |
| H202 | C20 | C22 | H221 | 177.9° | 180.0° |
| H202 | C20 | C22 | H222 | 59.8° | 60.0° |
| H211 | C21 | N30 | H30 | 11.8° | 120.0° |
| H212 | C21 | N30 | H30 | 130.9° | 120.0° |
| H191 | C19 | H192 | H193 | 120.0° | 119.9° |
| H25 | N25 | N26 | H26 | 0.5° | 58.9° |
