KLT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	S1	doub	1.42Å	1.60Å
S1	O2	doub	1.42Å	1.49Å
S1	N1	sing	1.66Å	1.52Å
S1	C1	sing	1.76Å	1.79Å
C1	C2	doub	1.38Å	1.40Å	Aromatic
C1	C3	sing	1.38Å	1.40Å	Aromatic
C2	C6	sing	1.38Å	1.41Å	Aromatic
C3	CL1	sing	1.74Å	1.73Å
C3	C4	doub	1.38Å	1.40Å	Aromatic
C4	C5	sing	1.38Å	1.38Å	Aromatic
C5	C6	doub	1.38Å	1.40Å	Aromatic
C6	C7	sing	1.51Å	1.54Å
C7	O8	sing	1.43Å	1.43Å
C7	C9	sing	1.51Å	1.54Å
C7	N2	sing	1.47Å	1.48Å
C9	C10	doub	1.38Å	1.40Å	Aromatic
C9	C14	sing	1.40Å	1.40Å	Aromatic
C10	C11	sing	1.38Å	1.40Å	Aromatic
C11	C12	doub	1.38Å	1.40Å	Aromatic
C12	C13	sing	1.38Å	1.39Å	Aromatic
C13	C14	doub	1.40Å	1.40Å	Aromatic
C14	C15	sing	1.48Å	1.39Å
C15	O3	doub	1.22Å	1.22Å
C15	N2	sing	1.35Å	1.33Å
N1	HN1	sing	0.97Å	1.00Å
N1	HN1A	sing	0.97Å	1.00Å
C2	H2	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
O8	HO8	sing	0.97Å	0.95Å
C10	H10	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
N2	HN2	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	S1	O2	108.3°	123.1°
O1	S1	N1	109.6°	106.4°
O1	S1	C1	109.4°	106.4°
O2	S1	N1	110.1°	106.4°
O2	S1	C1	107.6°	106.4°
N1	S1	C1	111.8°	107.2°
S1	N1	HN1	109.5°	120.0°
S1	N1	HN1A	109.5°	120.0°
S1	C1	C2	121.9°	120.0°
S1	C1	C3	119.2°	120.0°
C2	C1	C3	118.8°	120.0°
C1	C2	C6	120.1°	120.0°
C1	C2	H2	120.0°	120.0°
C1	C3	CL1	120.6°	120.0°
C1	C3	C4	121.1°	120.0°
C2	C6	C5	120.0°	120.0°
C2	C6	C7	121.4°	120.0°
C6	C2	H2	120.0°	120.0°
CL1	C3	C4	118.3°	120.0°
C3	C4	C5	119.9°	120.0°
C3	C4	H4	120.0°	120.0°
C4	C5	C6	120.1°	120.0°
C5	C4	H4	120.1°	120.0°
C4	C5	H5	120.0°	120.0°
C5	C6	C7	118.6°	120.0°
C6	C5	H5	119.9°	120.0°
C6	C7	O8	110.6°	110.1°
C6	C7	C9	110.1°	110.1°
C6	C7	N2	113.6°	110.1°
O8	C7	C9	109.6°	110.1°
O8	C7	N2	109.6°	110.1°
C7	O8	HO8	109.5°	114.0°
C9	C7	N2	103.0°	106.3°
C7	C9	C10	132.9°	133.2°
C7	C9	C14	107.0°	106.4°
C7	N2	C15	108.4°	108.7°
C7	N2	HN2	125.8°	125.6°
C10	C9	C14	120.1°	120.3°
C9	C10	C11	119.5°	120.0°
C9	C10	H10	120.2°	120.1°
C9	C14	C13	120.1°	119.4°
C9	C14	C15	108.2°	108.3°
C10	C11	C12	120.3°	120.2°
C11	C10	H10	120.3°	120.0°
C10	C11	H11	119.8°	119.9°
C11	C12	C13	120.1°	120.3°
C12	C11	H11	119.9°	119.9°
C11	C12	H12	120.0°	119.9°
C12	C13	C14	119.9°	119.8°
C13	C12	H12	120.0°	119.8°
C12	C13	H13	120.1°	120.1°
C13	C14	C15	131.7°	132.3°
C14	C13	H13	120.1°	120.1°
C14	C15	O3	122.8°	124.9°
C14	C15	N2	113.5°	110.3°
O3	C15	N2	123.6°	124.8°
C15	N2	HN2	125.8°	125.7°
HN1	N1	HN1A	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	S1	O2	N1	119.8°	123.0°
O1	S1	O2	C1	118.2°	122.9°
O1	S1	N1	C1	121.5°	113.5°
O1	S1	C1	C2	123.5°	1.5°
O1	S1	C1	C3	56.9°	178.9°
O1	S1	N1	HN1	149.3°	113.5°
O1	S1	N1	HN1A	29.2°	66.4°
O2	S1	N1	C1	119.5°	113.6°
O2	S1	C1	C2	119.1°	131.4°
O2	S1	C1	C3	60.6°	48.2°
O2	S1	N1	HN1	91.7°	113.6°
O2	S1	N1	HN1A	148.3°	66.4°
N1	S1	C1	C2	1.9°	115.0°
N1	S1	C1	C3	178.5°	65.3°
S1	N1	HN1	HN1A	120.0°	180.0°
S1	C1	C2	C3	179.6°	179.7°
S1	C1	C2	C6	179.7°	180.0°
S1	C1	C3	CL1	0.6°	0.1°
S1	C1	C3	C4	179.7°	180.0°
C1	S1	N1	HN1	27.7°	0.0°
C1	S1	N1	HN1A	92.3°	180.0°
S1	C1	C2	H2	0.4°	0.0°
C1	C2	C6	H2	180.0°	180.0°
C2	C1	C3	CL1	179.7°	179.7°
C2	C1	C3	C4	0.0°	0.4°
C1	C2	C6	C5	0.2°	0.0°
C1	C2	C6	C7	179.3°	180.0°
C3	C1	C2	C6	0.0°	0.3°
C1	C3	CL1	C4	179.7°	179.9°
C1	C3	C4	C5	0.2°	0.1°
C3	C1	C2	H2	180.0°	179.7°
C1	C3	C4	H4	179.8°	180.0°
C2	C6	C5	C4	0.5°	0.2°
C2	C6	C5	C7	179.1°	180.0°
C2	C6	C7	O8	23.2°	144.3°
C2	C6	C7	C9	144.5°	94.1°
C2	C6	C7	N2	100.6°	22.7°
C2	C6	C5	H5	179.5°	180.0°
CL1	C3	C4	C5	179.5°	180.0°
CL1	C3	C4	H4	0.5°	0.1°
C3	C4	C5	H4	180.0°	179.9°
C3	C4	C5	C6	0.5°	0.2°
C3	C4	C5	H5	179.5°	180.0°
C4	C5	C6	H5	180.0°	179.7°
C4	C5	C6	C7	179.5°	179.8°
C5	C6	C7	O8	155.8°	35.7°
C5	C6	C7	C9	34.5°	85.9°
C5	C6	C7	N2	80.4°	157.3°
C5	C6	C2	H2	179.7°	180.0°
C6	C5	C4	H4	179.5°	179.7°
C6	C7	O8	C9	121.6°	121.6°
C6	C7	O8	N2	126.1°	121.5°
C6	C7	C9	N2	121.5°	119.2°
C6	C7	C9	C10	57.7°	60.8°
C6	C7	C9	C14	121.9°	119.2°
C6	C7	N2	C15	119.8°	119.2°
C7	C6	C2	H2	0.7°	0.0°
C7	C6	C5	H5	0.4°	0.0°
C6	C7	O8	HO8	151.3°	59.3°
C6	C7	N2	HN2	60.2°	60.8°
O8	C7	C9	N2	116.6°	119.2°
O8	C7	C9	C10	64.2°	60.7°
O8	C7	C9	C14	116.2°	119.2°
O8	C7	N2	C15	115.8°	119.3°
O8	C7	N2	HN2	64.2°	60.8°
C7	C9	C10	C14	179.6°	180.0°
C7	C9	C10	C11	179.7°	179.9°
C7	C9	C14	C13	179.6°	180.0°
C7	C9	C14	C15	0.1°	0.0°
C9	C7	N2	C15	0.8°	0.1°
C9	C7	O8	HO8	87.1°	179.1°
C7	C9	C10	H10	0.3°	0.0°
C9	C7	N2	HN2	179.2°	180.0°
N2	C7	C9	C10	179.2°	180.0°
N2	C7	C9	C14	0.4°	0.0°
C7	N2	C15	C14	0.9°	0.1°
C7	N2	C15	O3	179.9°	180.0°
C7	N2	C15	HN2	180.0°	179.9°
N2	C7	O8	HO8	25.2°	62.3°
C9	C10	C11	H10	180.0°	180.0°
C9	C10	C11	C12	0.0°	0.1°
C10	C9	C14	C13	0.1°	0.0°
C10	C9	C14	C15	179.8°	180.0°
C9	C10	C11	H11	180.0°	180.0°
C14	C9	C10	C11	0.1°	0.0°
C9	C14	C13	C12	0.3°	0.1°
C9	C14	C13	C15	179.6°	180.0°
C9	C14	C15	O3	179.8°	180.0°
C9	C14	C15	N2	0.6°	0.0°
C14	C9	C10	H10	179.9°	180.0°
C9	C14	C13	H13	179.7°	180.0°
C10	C11	C12	H11	180.0°	179.9°
C10	C11	C12	C13	0.2°	0.0°
C10	C11	C12	H12	179.8°	180.0°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	C14	0.4°	0.1°
C12	C11	C10	H10	180.0°	180.0°
C11	C12	C13	H13	179.6°	180.0°
C12	C13	C14	H13	180.0°	179.9°
C12	C13	C14	C15	179.9°	180.0°
C13	C12	C11	H11	179.7°	180.0°
C13	C14	C15	O3	0.2°	0.1°
C13	C14	C15	N2	179.0°	180.0°
C14	C13	C12	H12	179.6°	180.0°
C14	C15	O3	N2	179.2°	179.9°
C15	C14	C13	H13	0.1°	0.0°
C14	C15	N2	HN2	179.1°	180.0°
O3	C15	N2	HN2	0.1°	0.1°
H4	C4	C5	H5	0.5°	0.1°
H10	C10	C11	H11	0.0°	0.0°
H11	C11	C12	H12	0.3°	0.0°
H12	C12	C13	H13	0.4°	0.0°

Definition date:	2008-11-11
Last modified:	2020-06-17
Release status:	REL
Processing site:	PDBJ
Derived from:	3F4X