WG0

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C28	C11	sing	1.51Å	1.48Å
S1	C2	sing	1.75Å	1.73Å	Aromatic
S1	C3	sing	1.71Å	1.71Å	Aromatic
C11	N27	doub	1.31Å	1.31Å	Aromatic
C11	N9	sing	1.35Å	1.40Å	Aromatic
N27	N21	sing	1.29Å	1.40Å	Aromatic
C6	C2	sing	1.51Å	1.50Å
C2	C4	doub	1.32Å	1.37Å	Aromatic
N9	C3	sing	1.40Å	1.38Å
N9	C19	sing	1.36Å	1.37Å	Aromatic
C3	C5	doub	1.38Å	1.42Å	Aromatic
N21	C19	doub	1.30Å	1.31Å	Aromatic
C19	C20	sing	1.51Å	1.49Å
C4	C5	sing	1.45Å	1.44Å	Aromatic
C4	C7	sing	1.51Å	1.51Å
C5	C8	sing	1.48Å	1.46Å
O24	C23	doub	1.21Å	1.23Å
C20	C22	sing	1.53Å	1.52Å
C20	N10	sing	1.46Å	1.47Å
C23	C22	sing	1.51Å	1.52Å
C8	N10	doub	1.29Å	1.29Å
C8	C12	sing	1.48Å	1.49Å
C17	C12	doub	1.39Å	1.39Å	Aromatic
C17	C16	sing	1.38Å	1.38Å	Aromatic
C12	C14	sing	1.39Å	1.39Å	Aromatic
C16	C15	doub	1.38Å	1.38Å	Aromatic
C14	C13	doub	1.38Å	1.39Å	Aromatic
C15	C13	sing	1.38Å	1.38Å	Aromatic
C15	CL1	sing	1.74Å	1.74Å
C16	H1	sing	1.08Å	1.08Å
C17	H2	sing	1.08Å	1.08Å
C13	H3	sing	1.08Å	1.08Å
C14	H4	sing	1.08Å	1.08Å
C7	H5	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C6	H8	sing	1.09Å	1.10Å
C6	H9	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C28	H11	sing	1.09Å	1.10Å
C28	H12	sing	1.09Å	1.10Å
C28	H13	sing	1.09Å	1.10Å
C20	H14	sing	1.09Å	1.10Å
C22	H15	sing	1.09Å	1.10Å
C22	H16	sing	1.09Å	1.10Å
C23	O1	sing	1.34Å	1.34Å
O1	H17	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C28	C11	N27	126.2°	126.6°
C28	C11	N9	123.3°	126.6°
C11	C28	H11	109.5°	109.5°
C11	C28	H12	109.5°	109.5°
C11	C28	H13	109.5°	109.5°
C2	S1	C3	91.6°	92.7°
S1	C2	C6	118.3°	124.7°
S1	C2	C4	112.6°	110.7°
S1	C3	N9	120.8°	124.9°
S1	C3	C5	112.4°	111.0°
N27	C11	N9	110.5°	106.8°
C11	N27	N21	107.6°	109.9°
C11	N9	C3	137.4°	129.0°
C11	N9	C19	103.1°	106.5°
N27	N21	C19	106.5°	109.7°
C6	C2	C4	129.1°	124.7°
C2	C6	H8	109.5°	109.5°
C2	C6	H9	109.5°	109.5°
C2	C6	H10	109.5°	109.5°
C2	C4	C5	113.0°	113.9°
C2	C4	C7	121.9°	123.1°
C3	N9	C19	119.4°	124.5°
N9	C3	C5	126.7°	124.1°
N9	C19	N21	112.3°	107.1°
N9	C19	C20	122.4°	125.1°
C3	C5	C4	110.2°	111.8°
C3	C5	C8	122.2°	124.8°
N21	C19	C20	125.3°	127.8°
C19	C20	C22	106.0°	109.5°
C19	C20	N10	109.4°	109.1°
C19	C20	H14	109.8°	109.5°
C5	C4	C7	125.1°	123.0°
C4	C5	C8	127.6°	123.5°
C4	C7	H5	109.5°	109.4°
C4	C7	H6	109.5°	109.4°
C4	C7	H7	109.5°	109.4°
C5	C8	N10	122.4°	126.0°
C5	C8	C12	118.6°	117.0°
O24	C23	C22	122.8°	120.0°
O24	C23	O1	122.4°	120.0°
C22	C20	N10	112.4°	109.5°
C20	C22	C23	123.2°	109.5°
C22	C20	H14	109.3°	109.5°
C20	C22	H15	105.9°	109.5°
C20	C22	H16	105.9°	109.5°
C20	N10	C8	121.1°	122.4°
N10	C20	H14	110.0°	109.5°
C23	C22	H15	105.9°	109.5°
C23	C22	H16	105.9°	109.5°
C22	C23	O1	114.8°	120.0°
N10	C8	C12	119.0°	117.0°
C8	C12	C17	121.1°	120.1°
C8	C12	C14	120.4°	120.2°
C12	C17	C16	120.8°	119.9°
C17	C12	C14	118.5°	119.8°
C12	C17	H2	119.6°	120.1°
C17	C16	C15	119.4°	120.1°
C17	C16	H1	120.3°	119.9°
C16	C17	H2	119.6°	120.0°
C12	C14	C13	121.0°	119.9°
C12	C14	H4	119.5°	120.0°
C16	C15	C13	121.1°	120.3°
C16	C15	CL1	119.6°	119.9°
C15	C16	H1	120.3°	120.0°
C14	C13	C15	119.2°	120.1°
C14	C13	H3	120.4°	119.9°
C13	C14	H4	119.5°	120.0°
C13	C15	CL1	119.3°	119.8°
C15	C13	H3	120.4°	120.0°
H5	C7	H6	109.4°	109.5°
H5	C7	H7	109.5°	109.5°
H6	C7	H7	109.5°	109.5°
H8	C6	H9	109.4°	109.4°
H8	C6	H10	109.5°	109.4°
H9	C6	H10	109.5°	109.5°
H11	C28	H12	109.4°	109.4°
H11	C28	H13	109.5°	109.5°
H12	C28	H13	109.5°	109.5°
H15	C22	H16	109.5°	109.5°
C23	O1	H17	109.5°	117.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C28	C11	N27	N9	178.4°	180.0°
C28	C11	N27	N21	179.4°	179.8°
C28	C11	N9	C3	3.0°	0.8°
C28	C11	N9	C19	179.5°	179.5°
C11	C28	H11	H12	120.0°	120.0°
C11	C28	H11	H13	120.0°	120.0°
C11	C28	H12	H13	120.0°	120.0°
S1	C2	C6	C4	178.9°	180.0°
C2	S1	C3	N9	177.7°	176.8°
C2	S1	C3	C5	4.4°	1.5°
S1	C2	C4	C5	3.1°	0.3°
S1	C2	C4	C7	175.6°	179.8°
S1	C2	C6	H8	0.0°	90.0°
S1	C2	C6	H9	120.0°	30.0°
S1	C2	C6	H10	120.0°	150.0°
S1	C3	N9	C11	41.3°	35.3°
C3	S1	C2	C6	176.6°	179.3°
C3	S1	C2	C4	4.3°	0.7°
S1	C3	N9	C5	177.5°	178.1°
S1	C3	N9	C19	134.8°	144.3°
S1	C3	C5	C4	3.5°	1.9°
S1	C3	C5	C8	176.8°	177.8°
N27	C11	N9	C3	178.5°	179.3°
N27	C11	N9	C19	2.0°	0.4°
C11	N27	N21	C19	0.5°	0.2°
N27	C11	C28	H11	0.0°	90.1°
N27	C11	C28	H12	120.0°	150.0°
N27	C11	C28	H13	120.0°	30.0°
N9	C11	N27	N21	1.0°	0.2°
C11	N9	C3	C19	176.1°	179.7°
C11	N9	C3	C5	141.2°	146.6°
C11	N9	C19	N21	2.4°	0.6°
C11	N9	C19	C20	179.7°	179.0°
N9	C11	C28	H11	178.2°	90.0°
N9	C11	C28	H12	58.2°	30.0°
N9	C11	C28	H13	61.8°	150.0°
N27	N21	C19	N9	1.9°	0.5°
N27	N21	C19	C20	179.1°	179.1°
C6	C2	C4	C5	178.0°	179.8°
C6	C2	C4	C7	3.3°	0.2°
C2	C6	H8	H9	120.0°	120.1°
C2	C6	H8	H10	120.0°	120.0°
C2	C6	H9	H10	120.0°	120.1°
C2	C4	C5	C3	0.2°	1.4°
C2	C4	C5	C7	178.6°	180.0°
C2	C4	C5	C8	180.0°	178.3°
C2	C4	C7	H5	90.7°	84.8°
C2	C4	C7	H6	149.3°	35.2°
C2	C4	C7	H7	29.3°	155.2°
C4	C2	C6	H8	178.9°	90.0°
C4	C2	C6	H9	61.1°	150.0°
C4	C2	C6	H10	58.9°	29.9°
C3	N9	C19	N21	179.7°	179.2°
C3	N9	C19	C20	3.0°	1.3°
N9	C3	C5	C4	178.8°	176.5°
N9	C3	C5	C8	0.9°	3.9°
C19	N9	C3	C5	42.7°	33.8°
N9	C19	N21	C20	177.2°	179.5°
N9	C19	C20	C22	173.1°	60.3°
N9	C19	C20	N10	65.6°	59.6°
N9	C19	C20	H14	55.2°	179.5°
C3	C5	C4	C8	179.7°	179.7°
C3	C5	C4	C7	178.9°	178.6°
C3	C5	C8	N10	42.9°	37.7°
C3	C5	C8	C12	137.4°	142.0°
N21	C19	C20	C22	10.0°	120.2°
N21	C19	C20	N10	111.4°	119.9°
N21	C19	C20	H14	127.9°	0.0°
C19	C20	C22	N10	119.4°	119.7°
C19	C20	C22	H14	118.2°	120.2°
C19	C20	N10	H14	120.6°	119.9°
C19	C20	C22	C23	85.1°	175.0°
C19	C20	N10	C8	66.0°	62.4°
C19	C20	C22	H15	153.0°	65.0°
C19	C20	C22	H16	36.8°	55.0°
C4	C5	C8	N10	137.4°	142.6°
C4	C5	C8	C12	42.3°	37.7°
C5	C4	C7	H5	90.8°	95.2°
C5	C4	C7	H6	29.2°	144.8°
C5	C4	C7	H7	149.2°	24.8°
C7	C4	C5	C8	1.4°	1.7°
C4	C7	H5	H6	120.0°	119.9°
C4	C7	H5	H7	120.0°	120.0°
C4	C7	H6	H7	120.0°	120.0°
C5	C8	N10	C20	1.7°	4.7°
C5	C8	N10	C12	179.7°	179.7°
C5	C8	C12	C17	40.3°	148.0°
C5	C8	C12	C14	137.8°	32.3°
O24	C23	C22	C20	16.4°	0.0°
O24	C23	C22	O1	178.7°	180.0°
O24	C23	C22	H15	105.5°	120.0°
O24	C23	C22	H16	138.3°	120.0°
O24	C23	O1	H17	0.0°	0.0°
C22	C20	N10	H14	122.0°	120.2°
C20	C22	C23	H15	121.9°	120.0°
C20	C22	C23	H16	121.9°	120.0°
C22	C20	N10	C8	176.6°	57.5°
C20	C22	H15	H16	113.8°	120.0°
C20	C22	C23	O1	165.0°	180.0°
N10	C20	C22	C23	155.4°	65.3°
C20	N10	C8	C12	178.6°	175.6°
N10	C20	C22	H15	33.6°	54.7°
N10	C20	C22	H16	82.7°	174.6°
C23	C22	C20	H14	33.1°	54.9°
C23	C22	H15	H16	113.8°	120.0°
C22	C23	O1	H17	178.7°	180.0°
N10	C8	C12	C17	139.9°	32.3°
N10	C8	C12	C14	42.0°	147.4°
C8	N10	C20	H14	54.6°	177.7°
C8	C12	C17	C14	178.1°	179.7°
C8	C12	C17	C16	179.6°	180.0°
C8	C12	C14	C13	179.6°	179.8°
C8	C12	C17	H2	0.4°	0.1°
C8	C12	C14	H4	0.4°	0.3°
C12	C17	C16	H2	180.0°	179.9°
C12	C17	C16	C15	0.7°	0.1°
C17	C12	C14	C13	1.4°	0.5°
C12	C17	C16	H1	179.3°	180.0°
C17	C12	C14	H4	178.6°	180.0°
C16	C17	C12	C14	1.5°	0.3°
C17	C16	C15	H1	180.0°	179.9°
C17	C16	C15	C13	0.3°	0.1°
C17	C16	C15	CL1	179.9°	179.8°
C12	C14	C13	H4	180.0°	179.5°
C12	C14	C13	C15	0.5°	0.5°
C14	C12	C17	H2	178.5°	179.8°
C12	C14	C13	H3	179.5°	179.5°
C16	C15	C13	C14	0.3°	0.3°
C16	C15	C13	CL1	179.8°	179.7°
C15	C16	C17	H2	179.4°	180.0°
C16	C15	C13	H3	179.7°	179.7°
C14	C13	C15	H3	180.0°	180.0°
C14	C13	C15	CL1	179.8°	180.0°
C13	C15	C16	H1	179.7°	180.0°
C15	C13	C14	H4	179.5°	179.9°
CL1	C15	C16	H1	0.1°	0.3°
CL1	C15	C13	H3	0.1°	0.0°
H1	C16	C17	H2	0.6°	0.1°
H3	C13	C14	H4	0.5°	0.1°
H5	C7	H6	H7	120.0°	120.1°
H8	C6	H9	H10	120.0°	119.9°
H11	C28	H12	H13	120.0°	120.0°
H14	C20	C22	H15	88.8°	174.8°
H14	C20	C22	H16	155.0°	65.2°
H15	C22	C23	O1	73.2°	60.0°
H16	C22	C23	O1	43.1°	60.0°

Release date:	2023-10-04
Definition date:	2022-09-07
Last modified:	2023-11-03
Release status:	REL
Processing site:	RCSB
Derived from:	8EBK