Table 1: Geometrical (B3LYP) parameters of (E)-4-(benzylideneamino)-N-carbamimidoyl benzenesulfonamide, atom labeling according to Figure 3.

Bond lengths (Å)Bond angles (°)Dihedral angles (°)

C1–C21.3901A(2,1,6)120.2D(6,1,2,3)−0.0
C1–C61.4001A(2,1,7)119.8D(6,1,2,8)−180.0
C1–H71.0866A(6,1,7)119.9D(7,1,2,3)180.0
C2–C31.4062A(1,2,3)120.1D(7,1,2,8)0.0
C2–H81.0852A(1,2,8)121.3D(2,1,6,5)0.1
C3–C41.4035A(3,2,8)118.6D(2,1,6,11)−180.0
C3–C121.4666A(2,3,4)119.2D(7,1,6,5)−180.0
C4–C51.3941A(2,3,12)121.5D(7,1,6,11)0.0
C4–H91.0878A(4,3,12)119.3D(1,2,3,4)−0.0
C5–C61.3958A(3,4,5)120.5D(1,2,3,12)180.0
C5–H101.0864A(3,4,9)119.4D(8,2,3,4)179.9
C6–H111.0867A(5,4,9)120.0D(8,2,3,12)−0.2
C12–H131.1006A(4,5,6)119.8D(2,3,4,5)0.1
C12–N141.2816A(4,5,10)120.0D(2,3,4,9)−179.9
C15–N141.4020A(6,5,10)120.2D(12,3,4,5)−179.8
C15–C161.4061A(1,6,5)120.0D(12,3,4,9)0.2
C15–C171.4078A(1,6,11)120.0D(2,3,12,13)−179.7
C16–C181.3893A(5,6,11)120.0D(2,3,12,14)1.1
C16–H191.0854A(3,12,13)115.6D(4,3,12,13)0.2
C17–C201.3912A(3,12,14)122.8D(4,3,12,14)−179.0
C17–H211.0859A(13,12,14)121.6D(3,4,5,6)−0.1
C18–C221.3991A(12,14,15)120.1D(3,4,5,10)180.0
C18–H231.0845A(14,15,16)117.8D(9,4,5,6)180.0
C20–C221.3968A(14,15,17)123.0D(9,4,5,10)−0.0
C20–H241.0827A(16,15,17)119.2D(4,5,6,1)−0.0
C22–S251.7883A(15,16,18)120.5D(4,5,6,11)−180.0
S25–O261.4658A(15,16,19)118.6D(10,5,6,1)180.0
S25–O271.4570A(18,16,19)120.8D(10,5,6,11)−0.0
S25–N281.7054A(15,17,20)120.7D(3,12,14,15)−177.0
N28–H291.0140A(15,17,21)119.6D(13,12,14,15)3.8
C30–N281.4033A(20,17,21)119.7D(12,14,15,16)−140.4
C30–N311.2764A(16,18,22)119.3D(12,14,15,17)42.1
C30–N321.3990A(16,18,23)120.9D(14,15,16,18)−179.6
N31–H351.0208A(22,18,23)119.8D(14,15,16,19)1.7
N32–H331.0149A(17,20,22)119.1D(17,15,16,18)−2.1
N32–H341.0130A(17,20,24)121.2D(17,15,16,19)179.2
A(22,20,24)119.7D(14,15,17,20)178.6
A(18,22,20)121.2D(14,15,17,21)0.6
A(18,22,25)118.7D(16,15,17,20)1.2
A(20,22,25)120.1D(16,15,17,21)−176.8
A(22,25,26)107.7D(15,16,18,22)1.6
A(22,25,27)108.9D(15,16,18,23)−177.7
A(22,25,28)107.7D(19,16,18,22)−179.6
A(26,25,27)122.2D(19,16,18,23)1.0
A(26,25,28)101.5D(15,17,20,22)−0.0
A(27,25,28)108.0D(15,17,20,24)−178.6
A(25,28,29)112.2D(21,17,20,22)178.0
A(25,28,30)126.8D(21,17,20,24)−0.5
A(25,28,30)117.8D(16,18,22,20)−0.4
A(28,30,31)121.2D(16,18,22,25)−179.4
A(28,30,32)110.2D(23,18,22,20)178.9
A(31,30,32)128.6D(23,18,22,25)0.0
A(30,31,35)111.1D(17,20,22,18)−0.4
A(30,32,33)114.6D(17,20,22,25)178.5
A(30,32,34)113.9D(24,20,22,18)178.2
A(33,32,34)111.9D(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