OTM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
C4 | C7 | sing | 1.51Å | 1.50Å | |
C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
C7 | C8 | sing | 1.53Å | 1.52Å | |
C8 | C9 | sing | 1.51Å | 1.52Å | |
C8 | N23 | sing | 1.46Å | 1.46Å | |
C9 | O10 | doub | 1.21Å | 1.23Å | |
C9 | N11 | sing | 1.35Å | 1.38Å | |
N11 | C12 | sing | 1.40Å | 1.42Å | |
C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
C12 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
C14 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
C15 | C16 | doub | 1.40Å | 1.38Å | Aromatic |
C15 | C18 | sing | 1.48Å | 1.44Å | |
C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
C18 | N19 | sing | 1.36Å | 1.36Å | Aromatic |
C18 | N22 | doub | 1.32Å | 1.32Å | Aromatic |
N19 | N20 | sing | 1.41Å | 1.34Å | Aromatic |
N20 | N21 | doub | 1.29Å | 1.33Å | Aromatic |
N21 | N22 | sing | 1.28Å | 1.36Å | Aromatic |
N23 | C24 | sing | 1.35Å | 1.37Å | |
C24 | O25 | doub | 1.22Å | 1.22Å | |
C24 | C26 | sing | 1.46Å | 1.49Å | |
C26 | C27 | doub | 1.35Å | 1.34Å | |
C27 | C28 | sing | 1.47Å | 1.48Å | |
C28 | C29 | sing | 1.40Å | 1.39Å | Aromatic |
C28 | C33 | doub | 1.40Å | 1.39Å | Aromatic |
C29 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
C30 | C31 | sing | 1.39Å | 1.38Å | Aromatic |
C30 | CL | sing | 1.74Å | 1.74Å | |
C31 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
C32 | C33 | sing | 1.39Å | 1.38Å | Aromatic |
C33 | N34 | sing | 1.40Å | 1.40Å | |
N34 | C35 | sing | 1.35Å | 1.36Å | Aromatic |
N34 | N38 | sing | 1.41Å | 1.34Å | Aromatic |
C35 | N36 | doub | 1.31Å | 1.31Å | Aromatic |
N36 | N37 | sing | 1.28Å | 1.37Å | Aromatic |
N37 | N38 | doub | 1.29Å | 1.33Å | Aromatic |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C7 | H71C | sing | 1.09Å | 1.10Å | |
C7 | H72C | sing | 1.09Å | 1.10Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
N23 | H23 | sing | 0.97Å | 1.00Å | |
N11 | H11 | sing | 0.97Å | 1.00Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
N19 | H19 | sing | 0.97Å | 1.00Å | |
C26 | H26 | sing | 1.08Å | 1.08Å | |
C27 | H27 | sing | 1.08Å | 1.08Å | |
C29 | H29 | sing | 1.08Å | 1.08Å | |
C31 | H31 | sing | 1.08Å | 1.08Å | |
C32 | H32 | sing | 1.08Å | 1.08Å | |
C35 | H35 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 119.6° | 120.0° |
C1 | C2 | C3 | 120.1° | 120.0° |
C2 | C1 | H1 | 120.2° | 120.0° |
C1 | C2 | H2 | 120.0° | 120.0° |
C1 | C6 | C5 | 119.9° | 120.0° |
C6 | C1 | H1 | 120.2° | 120.0° |
C1 | C6 | H6 | 120.0° | 120.0° |
C2 | C3 | C4 | 120.8° | 120.0° |
C3 | C2 | H2 | 120.0° | 120.0° |
C2 | C3 | H3 | 119.6° | 120.0° |
C3 | C4 | C5 | 118.7° | 120.0° |
C3 | C4 | C7 | 118.8° | 120.0° |
C4 | C3 | H3 | 119.6° | 120.0° |
C5 | C4 | C7 | 122.5° | 120.0° |
C4 | C5 | C6 | 120.9° | 120.0° |
C4 | C5 | H5 | 119.5° | 120.0° |
C4 | C7 | C8 | 113.9° | 109.5° |
C4 | C7 | H71C | 108.3° | 109.5° |
C4 | C7 | H72C | 108.3° | 109.5° |
C5 | C6 | H6 | 120.0° | 120.0° |
C6 | C5 | H5 | 119.5° | 120.0° |
C7 | C8 | C9 | 108.1° | 109.5° |
C7 | C8 | N23 | 110.1° | 109.5° |
C8 | C7 | H71C | 108.3° | 109.4° |
C8 | C7 | H72C | 108.3° | 109.4° |
C7 | C8 | H8 | 109.7° | 109.5° |
C9 | C8 | N23 | 108.7° | 109.5° |
C8 | C9 | O10 | 123.7° | 120.0° |
C8 | C9 | N11 | 111.0° | 120.0° |
C9 | C8 | H8 | 109.7° | 109.4° |
C8 | N23 | C24 | 117.8° | 120.0° |
N23 | C8 | H8 | 110.5° | 109.5° |
C8 | N23 | H23 | 121.1° | 120.1° |
O10 | C9 | N11 | 125.2° | 120.1° |
C9 | N11 | C12 | 127.3° | 119.9° |
C9 | N11 | H11 | 116.3° | 120.1° |
N11 | C12 | C13 | 117.9° | 119.9° |
N11 | C12 | C17 | 123.1° | 120.0° |
C12 | N11 | H11 | 116.3° | 120.0° |
C13 | C12 | C17 | 119.1° | 120.1° |
C12 | C13 | C14 | 121.2° | 120.1° |
C12 | C13 | H13 | 119.4° | 120.0° |
C12 | C17 | C16 | 119.8° | 120.1° |
C12 | C17 | H17 | 120.1° | 120.0° |
C13 | C14 | C15 | 119.7° | 120.0° |
C14 | C13 | H13 | 119.4° | 119.9° |
C13 | C14 | H14 | 120.1° | 120.0° |
C14 | C15 | C16 | 119.1° | 119.8° |
C14 | C15 | C18 | 121.0° | 120.1° |
C15 | C14 | H14 | 120.1° | 120.0° |
C16 | C15 | C18 | 119.9° | 120.1° |
C15 | C16 | C17 | 121.1° | 119.9° |
C15 | C16 | H16 | 119.5° | 120.0° |
C15 | C18 | N19 | 124.6° | 126.5° |
C15 | C18 | N22 | 127.5° | 126.5° |
C16 | C17 | H17 | 120.1° | 119.9° |
C17 | C16 | H16 | 119.4° | 120.0° |
N19 | C18 | N22 | 107.8° | 107.1° |
C18 | N19 | N20 | 109.7° | 105.2° |
C18 | N19 | H19 | 125.2° | 127.5° |
C18 | N22 | N21 | 106.4° | 110.5° |
N19 | N20 | N21 | 105.3° | 106.8° |
N20 | N19 | H19 | 125.1° | 127.3° |
N20 | N21 | N22 | 110.8° | 110.4° |
N23 | C24 | O25 | 122.1° | 120.0° |
N23 | C24 | C26 | 119.3° | 120.0° |
C24 | N23 | H23 | 121.1° | 120.0° |
O25 | C24 | C26 | 118.6° | 120.0° |
C24 | C26 | C27 | 123.1° | 120.0° |
C24 | C26 | H26 | 118.5° | 120.0° |
C26 | C27 | C28 | 118.0° | 120.0° |
C27 | C26 | H26 | 118.5° | 120.0° |
C26 | C27 | H27 | 121.0° | 120.0° |
C27 | C28 | C29 | 120.4° | 120.2° |
C27 | C28 | C33 | 122.6° | 120.2° |
C28 | C27 | H27 | 121.0° | 120.1° |
C29 | C28 | C33 | 117.0° | 119.6° |
C28 | C29 | C30 | 121.8° | 119.9° |
C28 | C29 | H29 | 119.1° | 120.0° |
C28 | C33 | C32 | 122.0° | 119.7° |
C28 | C33 | N34 | 120.7° | 120.2° |
C29 | C30 | C31 | 119.7° | 120.3° |
C29 | C30 | CL | 120.7° | 119.8° |
C30 | C29 | H29 | 119.1° | 120.1° |
C31 | C30 | CL | 119.5° | 119.9° |
C30 | C31 | C32 | 119.5° | 120.5° |
C30 | C31 | H31 | 120.3° | 119.8° |
C31 | C32 | C33 | 119.9° | 120.1° |
C32 | C31 | H31 | 120.3° | 119.7° |
C31 | C32 | H32 | 120.0° | 120.0° |
C32 | C33 | N34 | 117.3° | 120.1° |
C33 | C32 | H32 | 120.1° | 119.9° |
C33 | N34 | C35 | 127.8° | 127.4° |
C33 | N34 | N38 | 123.3° | 127.4° |
C35 | N34 | N38 | 108.9° | 105.2° |
N34 | C35 | N36 | 108.6° | 107.3° |
N34 | C35 | H35 | 125.7° | 126.3° |
N34 | N38 | N37 | 106.0° | 106.7° |
C35 | N36 | N37 | 106.1° | 110.6° |
N36 | C35 | H35 | 125.7° | 126.4° |
N36 | N37 | N38 | 110.4° | 110.3° |
H71C | C7 | H72C | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | H1 | 180.0° | 179.7° |
C1 | C2 | C3 | H2 | 180.0° | 179.9° |
C1 | C2 | C3 | C4 | 0.3° | 0.1° |
C2 | C1 | C6 | C5 | 0.3° | 0.0° |
C2 | C1 | C6 | H6 | 179.7° | 179.9° |
C1 | C2 | C3 | H3 | 179.7° | 180.0° |
C6 | C1 | C2 | C3 | 0.4° | 0.0° |
C1 | C6 | C5 | C4 | 0.1° | 0.1° |
C1 | C6 | C5 | H6 | 180.0° | 179.9° |
C6 | C1 | C2 | H2 | 179.6° | 180.0° |
C1 | C6 | C5 | H5 | 179.9° | 180.0° |
C2 | C3 | C4 | H3 | 180.0° | 180.0° |
C2 | C3 | C4 | C5 | 0.1° | 0.0° |
C2 | C3 | C4 | C7 | 179.6° | 180.0° |
C3 | C2 | C1 | H1 | 179.6° | 179.7° |
C3 | C4 | C5 | C7 | 179.5° | 179.9° |
C3 | C4 | C5 | C6 | 0.0° | 0.0° |
C3 | C4 | C7 | C8 | 140.9° | 90.0° |
C4 | C3 | C2 | H2 | 179.7° | 180.0° |
C3 | C4 | C5 | H5 | 180.0° | 180.0° |
C3 | C4 | C7 | H71C | 20.2° | 150.0° |
C3 | C4 | C7 | H72C | 98.5° | 30.0° |
C4 | C5 | C6 | H5 | 180.0° | 180.0° |
C5 | C4 | C7 | C8 | 39.6° | 90.1° |
C4 | C5 | C6 | H6 | 179.9° | 180.0° |
C5 | C4 | C3 | H3 | 179.9° | 180.0° |
C5 | C4 | C7 | H71C | 160.3° | 29.9° |
C5 | C4 | C7 | H72C | 81.0° | 150.0° |
C7 | C4 | C5 | C6 | 179.4° | 179.9° |
C4 | C7 | C8 | H71C | 120.6° | 120.1° |
C4 | C7 | C8 | H72C | 120.7° | 120.0° |
C4 | C7 | C8 | C9 | 69.1° | 175.0° |
C4 | C7 | C8 | N23 | 172.3° | 65.0° |
C7 | C4 | C3 | H3 | 0.4° | 0.1° |
C7 | C4 | C5 | H5 | 0.5° | 0.1° |
C4 | C7 | H71C | H72C | 117.9° | 120.0° |
C4 | C7 | C8 | H8 | 50.5° | 55.0° |
C5 | C6 | C1 | H1 | 179.7° | 179.7° |
C7 | C8 | C9 | N23 | 119.5° | 120.0° |
C7 | C8 | C9 | H8 | 119.6° | 120.0° |
C7 | C8 | N23 | H8 | 121.3° | 120.0° |
C7 | C8 | C9 | O10 | 66.4° | 120.0° |
C7 | C8 | C9 | N11 | 112.2° | 60.0° |
C7 | C8 | N23 | C24 | 158.9° | 85.0° |
C8 | C7 | H71C | H72C | 118.0° | 119.9° |
C7 | C8 | N23 | H23 | 21.1° | 95.0° |
C9 | C8 | N23 | H8 | 120.4° | 119.9° |
C8 | C9 | O10 | N11 | 178.3° | 180.0° |
C8 | C9 | N11 | C12 | 177.4° | 174.8° |
C9 | C8 | N23 | C24 | 82.8° | 155.0° |
C9 | C8 | C7 | H71C | 51.5° | 54.9° |
C9 | C8 | C7 | H72C | 170.2° | 65.0° |
C9 | C8 | N23 | H23 | 97.2° | 25.0° |
C8 | C9 | N11 | H11 | 2.6° | 5.1° |
N23 | C8 | C9 | O10 | 53.1° | 0.0° |
N23 | C8 | C9 | N11 | 128.3° | 180.0° |
C8 | N23 | C24 | H23 | 180.0° | 180.0° |
C8 | N23 | C24 | O25 | 2.4° | 0.0° |
C8 | N23 | C24 | C26 | 176.2° | 180.0° |
N23 | C8 | C7 | H71C | 67.1° | 174.9° |
N23 | C8 | C7 | H72C | 51.6° | 55.0° |
O10 | C9 | N11 | C12 | 4.1° | 5.2° |
O10 | C9 | C8 | H8 | 174.1° | 120.0° |
O10 | C9 | N11 | H11 | 175.9° | 174.9° |
C9 | N11 | C12 | H11 | 180.0° | 180.0° |
C9 | N11 | C12 | C13 | 178.0° | 146.1° |
C9 | N11 | C12 | C17 | 1.6° | 34.2° |
N11 | C9 | C8 | H8 | 7.4° | 60.0° |
N11 | C12 | C13 | C17 | 179.6° | 179.7° |
N11 | C12 | C13 | C14 | 179.8° | 180.0° |
N11 | C12 | C17 | C16 | 179.3° | 179.8° |
N11 | C12 | C13 | H13 | 0.2° | 0.1° |
N11 | C12 | C17 | H17 | 0.6° | 0.0° |
C12 | C13 | C14 | H13 | 180.0° | 179.9° |
C12 | C13 | C14 | C15 | 0.0° | 0.1° |
C13 | C12 | C17 | C16 | 1.1° | 0.5° |
C13 | C12 | N11 | H11 | 2.1° | 33.9° |
C13 | C12 | C17 | H17 | 178.9° | 179.6° |
C12 | C13 | C14 | H14 | 180.0° | 179.9° |
C17 | C12 | C13 | C14 | 0.6° | 0.4° |
C12 | C17 | C16 | C15 | 0.8° | 0.5° |
C12 | C17 | C16 | H17 | 180.0° | 179.8° |
C17 | C12 | N11 | H11 | 178.3° | 145.7° |
C17 | C12 | C13 | H13 | 179.4° | 179.8° |
C12 | C17 | C16 | H16 | 179.2° | 179.7° |
C13 | C14 | C15 | H14 | 180.0° | 180.0° |
C13 | C14 | C15 | C16 | 0.3° | 0.1° |
C13 | C14 | C15 | C18 | 177.5° | 180.0° |
C14 | C15 | C16 | C18 | 177.8° | 179.9° |
C14 | C15 | C16 | C17 | 0.2° | 0.3° |
C14 | C15 | C18 | N19 | 23.7° | 180.0° |
C14 | C15 | C18 | N22 | 154.7° | 0.3° |
C15 | C14 | C13 | H13 | 179.9° | 180.0° |
C14 | C15 | C16 | H16 | 179.9° | 180.0° |
C15 | C16 | C17 | H16 | 180.0° | 179.8° |
C16 | C15 | C18 | N19 | 158.5° | 0.1° |
C16 | C15 | C18 | N22 | 23.1° | 179.6° |
C15 | C16 | C17 | H17 | 179.2° | 179.7° |
C16 | C15 | C14 | H14 | 179.7° | 180.0° |
C18 | C15 | C16 | C17 | 178.0° | 179.8° |
C15 | C18 | N19 | N22 | 178.7° | 179.8° |
C15 | C18 | N19 | N20 | 179.3° | 180.0° |
C15 | C18 | N22 | N21 | 179.0° | 179.8° |
C18 | C15 | C14 | H14 | 2.5° | 0.1° |
C18 | C15 | C16 | H16 | 2.0° | 0.1° |
C15 | C18 | N19 | H19 | 0.8° | 0.1° |
C18 | N19 | N20 | H19 | 180.0° | 180.0° |
C18 | N19 | N20 | N21 | 0.6° | 0.0° |
N19 | C18 | N22 | N21 | 0.3° | 0.5° |
N22 | C18 | N19 | N20 | 0.6° | 0.3° |
C18 | N22 | N21 | N20 | 0.0° | 0.5° |
N22 | C18 | N19 | H19 | 179.5° | 179.7° |
N19 | N20 | N21 | N22 | 0.4° | 0.3° |
N21 | N20 | N19 | H19 | 179.4° | 180.0° |
N23 | C24 | O25 | C26 | 178.6° | 180.0° |
N23 | C24 | C26 | C27 | 7.6° | 180.0° |
C24 | N23 | C8 | H8 | 37.6° | 35.0° |
N23 | C24 | C26 | H26 | 172.4° | 0.0° |
O25 | C24 | C26 | C27 | 173.8° | 0.0° |
O25 | C24 | N23 | H23 | 177.6° | 180.0° |
O25 | C24 | C26 | H26 | 6.2° | 180.0° |
C24 | C26 | C27 | H26 | 180.0° | 180.0° |
C24 | C26 | C27 | C28 | 179.9° | 180.0° |
C26 | C24 | N23 | H23 | 3.8° | 0.0° |
C24 | C26 | C27 | H27 | 0.1° | 0.1° |
C26 | C27 | C28 | H27 | 180.0° | 179.9° |
C26 | C27 | C28 | C29 | 60.0° | 13.6° |
C26 | C27 | C28 | C33 | 120.3° | 166.6° |
C27 | C28 | C29 | C33 | 179.7° | 179.7° |
C27 | C28 | C29 | C30 | 179.9° | 180.0° |
C27 | C28 | C33 | C32 | 179.8° | 179.7° |
C27 | C28 | C33 | N34 | 0.0° | 0.1° |
C28 | C27 | C26 | H26 | 0.1° | 0.0° |
C27 | C28 | C29 | H29 | 0.1° | 0.1° |
C28 | C29 | C30 | H29 | 180.0° | 179.9° |
C28 | C29 | C30 | C31 | 0.0° | 0.0° |
C28 | C29 | C30 | CL | 179.9° | 180.0° |
C29 | C28 | C33 | C32 | 0.2° | 0.6° |
C29 | C28 | C33 | N34 | 179.7° | 179.7° |
C29 | C28 | C27 | H27 | 120.0° | 166.3° |
C33 | C28 | C29 | C30 | 0.2° | 0.3° |
C28 | C33 | C32 | C31 | 0.2° | 0.6° |
C28 | C33 | C32 | N34 | 179.9° | 179.7° |
C28 | C33 | N34 | C35 | 120.6° | 129.6° |
C28 | C33 | N34 | N38 | 56.9° | 50.7° |
C33 | C28 | C27 | H27 | 59.7° | 13.5° |
C33 | C28 | C29 | H29 | 179.8° | 179.8° |
C28 | C33 | C32 | H32 | 179.8° | 179.7° |
C29 | C30 | C31 | CL | 179.8° | 180.0° |
C29 | C30 | C31 | C32 | 0.3° | 0.0° |
C29 | C30 | C31 | H31 | 179.7° | 180.0° |
C30 | C31 | C32 | H31 | 180.0° | 180.0° |
C30 | C31 | C32 | C33 | 0.4° | 0.3° |
C31 | C30 | C29 | H29 | 180.0° | 179.9° |
C30 | C31 | C32 | H32 | 179.6° | 180.0° |
CL | C30 | C31 | C32 | 179.5° | 180.0° |
CL | C30 | C29 | H29 | 0.2° | 0.1° |
CL | C30 | C31 | H31 | 0.5° | 0.0° |
C31 | C32 | C33 | H32 | 180.0° | 179.7° |
C31 | C32 | C33 | N34 | 180.0° | 179.7° |
C32 | C33 | N34 | C35 | 59.2° | 50.2° |
C32 | C33 | N34 | N38 | 123.2° | 129.6° |
C33 | C32 | C31 | H31 | 179.6° | 179.7° |
C33 | N34 | C35 | N38 | 177.8° | 179.8° |
C33 | N34 | C35 | N36 | 178.0° | 179.9° |
C33 | N34 | N38 | N37 | 178.1° | 179.8° |
N34 | C33 | C32 | H32 | 0.0° | 0.1° |
C33 | N34 | C35 | H35 | 2.0° | 0.0° |
N34 | C35 | N36 | H35 | 180.0° | 179.9° |
N34 | C35 | N36 | N37 | 0.1° | 0.0° |
C35 | N34 | N38 | N37 | 0.2° | 0.4° |
N38 | N34 | C35 | N36 | 0.2° | 0.3° |
N34 | N38 | N37 | N36 | 0.1° | 0.4° |
N38 | N34 | C35 | H35 | 179.8° | 179.8° |
C35 | N36 | N37 | N38 | 0.0° | 0.3° |
N37 | N36 | C35 | H35 | 179.9° | 179.9° |
H1 | C1 | C2 | H2 | 0.4° | 0.3° |
H1 | C1 | C6 | H6 | 0.3° | 0.2° |
H2 | C2 | C3 | H3 | 0.3° | 0.0° |
H6 | C6 | C5 | H5 | 0.1° | 0.1° |
H71C | C7 | C8 | H8 | 171.1° | 65.0° |
H72C | C7 | C8 | H8 | 70.2° | 175.0° |
H8 | C8 | N23 | H23 | 142.4° | 145.0° |
H13 | C13 | C14 | H14 | 0.1° | 0.0° |
H17 | C17 | C16 | H16 | 0.8° | 0.1° |
H26 | C26 | C27 | H27 | 179.9° | 179.9° |
H31 | C31 | C32 | H32 | 0.4° | 0.0° |