| | Bond lengths (Å) | Bond angles (°) | Dihedral angles (°) |
| | C1–C2 | 1.3901 | A(2,1,6) | 120.2 | D(6,1,2,3) | −0.0 | | C1–C6 | 1.4001 | A(2,1,7) | 119.8 | D(6,1,2,8) | −180.0 | | C1–H7 | 1.0866 | A(6,1,7) | 119.9 | D(7,1,2,3) | 180.0 | | C2–C3 | 1.4062 | A(1,2,3) | 120.1 | D(7,1,2,8) | 0.0 | | C2–H8 | 1.0852 | A(1,2,8) | 121.3 | D(2,1,6,5) | 0.1 | | C3–C4 | 1.4035 | A(3,2,8) | 118.6 | D(2,1,6,11) | −180.0 | | C3–C12 | 1.4666 | A(2,3,4) | 119.2 | D(7,1,6,5) | −180.0 | | C4–C5 | 1.3941 | A(2,3,12) | 121.5 | D(7,1,6,11) | 0.0 | | C4–H9 | 1.0878 | A(4,3,12) | 119.3 | D(1,2,3,4) | −0.0 | | C5–C6 | 1.3958 | A(3,4,5) | 120.5 | D(1,2,3,12) | 180.0 | | C5–H10 | 1.0864 | A(3,4,9) | 119.4 | D(8,2,3,4) | 179.9 | | C6–H11 | 1.0867 | A(5,4,9) | 120.0 | D(8,2,3,12) | −0.2 | | C12–H13 | 1.1006 | A(4,5,6) | 119.8 | D(2,3,4,5) | 0.1 | | C12–N14 | 1.2816 | A(4,5,10) | 120.0 | D(2,3,4,9) | −179.9 | | C15–N14 | 1.4020 | A(6,5,10) | 120.2 | D(12,3,4,5) | −179.8 | | C15–C16 | 1.4061 | A(1,6,5) | 120.0 | D(12,3,4,9) | 0.2 | | C15–C17 | 1.4078 | A(1,6,11) | 120.0 | D(2,3,12,13) | −179.7 | | C16–C18 | 1.3893 | A(5,6,11) | 120.0 | D(2,3,12,14) | 1.1 | | C16–H19 | 1.0854 | A(3,12,13) | 115.6 | D(4,3,12,13) | 0.2 | | C17–C20 | 1.3912 | A(3,12,14) | 122.8 | D(4,3,12,14) | −179.0 | | C17–H21 | 1.0859 | A(13,12,14) | 121.6 | D(3,4,5,6) | −0.1 | | C18–C22 | 1.3991 | A(12,14,15) | 120.1 | D(3,4,5,10) | 180.0 | | C18–H23 | 1.0845 | A(14,15,16) | 117.8 | D(9,4,5,6) | 180.0 | | C20–C22 | 1.3968 | A(14,15,17) | 123.0 | D(9,4,5,10) | −0.0 | | C20–H24 | 1.0827 | A(16,15,17) | 119.2 | D(4,5,6,1) | −0.0 | | C22–S25 | 1.7883 | A(15,16,18) | 120.5 | D(4,5,6,11) | −180.0 | | S25–O26 | 1.4658 | A(15,16,19) | 118.6 | D(10,5,6,1) | 180.0 | | S25–O27 | 1.4570 | A(18,16,19) | 120.8 | D(10,5,6,11) | −0.0 | | S25–N28 | 1.7054 | A(15,17,20) | 120.7 | D(3,12,14,15) | −177.0 | | N28–H29 | 1.0140 | A(15,17,21) | 119.6 | D(13,12,14,15) | 3.8 | | C30–N28 | 1.4033 | A(20,17,21) | 119.7 | D(12,14,15,16) | −140.4 | | C30–N31 | 1.2764 | A(16,18,22) | 119.3 | D(12,14,15,17) | 42.1 | | C30–N32 | 1.3990 | A(16,18,23) | 120.9 | D(14,15,16,18) | −179.6 | | N31–H35 | 1.0208 | A(22,18,23) | 119.8 | D(14,15,16,19) | 1.7 | | N32–H33 | 1.0149 | A(17,20,22) | 119.1 | D(17,15,16,18) | −2.1 | | N32–H34 | 1.0130 | A(17,20,24) | 121.2 | D(17,15,16,19) | 179.2 | | — | — | A(22,20,24) | 119.7 | D(14,15,17,20) | 178.6 | | — | — | A(18,22,20) | 121.2 | D(14,15,17,21) | 0.6 | | — | — | A(18,22,25) | 118.7 | D(16,15,17,20) | 1.2 | | — | — | A(20,22,25) | 120.1 | D(16,15,17,21) | −176.8 | | — | — | A(22,25,26) | 107.7 | D(15,16,18,22) | 1.6 | | — | — | A(22,25,27) | 108.9 | D(15,16,18,23) | −177.7 | | — | — | A(22,25,28) | 107.7 | D(19,16,18,22) | −179.6 | | — | — | A(26,25,27) | 122.2 | D(19,16,18,23) | 1.0 | | — | — | A(26,25,28) | 101.5 | D(15,17,20,22) | −0.0 | | — | — | A(27,25,28) | 108.0 | D(15,17,20,24) | −178.6 | | — | — | A(25,28,29) | 112.2 | D(21,17,20,22) | 178.0 | | — | — | A(25,28,30) | 126.8 | D(21,17,20,24) | −0.5 | | — | — | A(25,28,30) | 117.8 | D(16,18,22,20) | −0.4 | | — | — | A(28,30,31) | 121.2 | D(16,18,22,25) | −179.4 | | — | — | A(28,30,32) | 110.2 | D(23,18,22,20) | 178.9 | | — | — | A(31,30,32) | 128.6 | D(23,18,22,25) | 0.0 | | — | — | A(30,31,35) | 111.1 | D(17,20,22,18) | −0.4 | | — | — | A(30,32,33) | 114.6 | D(17,20,22,25) | 178.5 | | — | — | A(30,32,34) | 113.9 | D(24,20,22,18) | 178.2 | | — | — | A(33,32,34) | 111.9 | D(24,20,22,25) | −2.9 | | — | — | — | — | D(18,22,25,26) | 13.7 | | — | — | — | — | D(18,22,25,27) | 148.1 | | — | — | — | — | D(18,22,25,28) | −95.1 | | — | — | — | — | D(20,22,25,26) | −165.2 | | — | — | — | — | D(20,22,25,27) | −30.8 | | — | — | — | — | D(20,22,25,28) | 86.0 | | — | — | — | — | D(22,25,28,29) | 91.5 | | — | — | — | — | D(22,25,28,30) | −67.8 | | — | — | — | — | D(26,25,28,29) | −21.4 | | — | — | — | — | D(26,25,28,30) | 179.3 | | — | — | — | — | D(27,25,28,29) | −151.1 | | — | — | — | — | D(27,25,28,30) | 49.6 | | — | — | — | — | D(25,28,30,31) | 12.6 | | — | — | — | — | D(25,28,30,32) | −169.9 | | — | — | — | — | D(29,28,30,31) | −145.7 | | — | — | — | — | D(29,28,30,32) | 31.8 | | — | — | — | — | D(28,30,31,35) | −173.1 | | — | — | — | — | D(32,30,31,35) | 9.8 | | — | — | — | — | D(28,30,32,33) | 43.7 | | — | — | — | — | D(28,30,32,34) | 174.5 | | — | — | — | — | D(31,30,32,33) | −139.0 | | — | — | — | — | D(31,30,32,34) | −8.2 |
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