Z8R

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C1	doub	1.39Å	1.39Å	Aromatic
C2	C3	sing	1.39Å	1.40Å	Aromatic
O2	S	doub	1.42Å	1.43Å
C4	C5	sing	1.38Å	1.38Å	Aromatic
C4	C3	doub	1.39Å	1.39Å	Aromatic
C5	C6	doub	1.38Å	1.38Å	Aromatic
C7	C8	doub	1.39Å	1.39Å	Aromatic
C7	C10	sing	1.39Å	1.39Å	Aromatic
C7	C3	sing	1.48Å	1.48Å
C6	C1	sing	1.40Å	1.39Å	Aromatic
C8	C9	sing	1.38Å	1.38Å	Aromatic
C	C1	sing	1.48Å	1.51Å
C	O	doub	1.21Å	1.25Å
C	O1	sing	1.35Å	1.25Å
C10	C11	doub	1.38Å	1.38Å	Aromatic
C11	C12	sing	1.38Å	1.38Å	Aromatic
C12	C13	sing	1.51Å	1.51Å
C12	C9	doub	1.38Å	1.39Å	Aromatic
C13	N	sing	1.46Å	1.47Å
C14	S	sing	1.81Å	1.75Å
N	S	sing	1.66Å	1.62Å
O3	S	doub	1.42Å	1.43Å
C2	H	sing	1.08Å	1.08Å
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C8	H4	sing	1.08Å	1.08Å
C10	H6	sing	1.08Å	1.08Å
C11	H7	sing	1.08Å	1.08Å
C13	H9	sing	1.09Å	1.10Å
C13	H8	sing	1.09Å	1.10Å
C14	H13	sing	1.09Å	1.10Å
C14	H11	sing	1.09Å	1.10Å
C14	H12	sing	1.09Å	1.10Å
C9	H5	sing	1.08Å	1.08Å
N	H10	sing	0.97Å	1.00Å
O1	H15	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	121.0°	119.7°
C2	C1	C6	119.4°	119.8°
C2	C1	C	119.9°	120.1°
C1	C2	H	119.5°	120.1°
C2	C3	C4	118.4°	119.9°
C2	C3	C7	120.4°	120.1°
C3	C2	H	119.5°	120.1°
O2	S	C14	108.1°	110.5°
O2	S	N	107.1°	104.2°
O2	S	O3	118.8°	121.1°
C5	C4	C3	120.8°	120.2°
C4	C5	C6	120.2°	120.3°
C5	C4	H1	119.6°	119.8°
C4	C5	H2	119.9°	119.9°
C4	C3	C7	121.1°	120.0°
C3	C4	H1	119.6°	120.0°
C5	C6	C1	120.2°	120.1°
C6	C5	H2	119.9°	119.9°
C5	C6	H3	119.9°	120.0°
C8	C7	C10	117.5°	119.8°
C8	C7	C3	121.3°	120.1°
C7	C8	C9	121.1°	119.8°
C7	C8	H4	119.4°	120.1°
C10	C7	C3	121.1°	120.1°
C7	C10	C11	121.2°	119.9°
C7	C10	H6	119.4°	120.1°
C6	C1	C	120.6°	120.1°
C1	C6	H3	119.9°	120.0°
C8	C9	C12	120.9°	120.1°
C9	C8	H4	119.5°	120.1°
C8	C9	H5	119.6°	119.9°
C1	C	O	117.8°	120.0°
C1	C	O1	117.7°	120.0°
O	C	O1	124.5°	120.0°
C	O1	H15	109.5°	117.0°
C10	C11	C12	121.0°	120.1°
C11	C10	H6	119.4°	120.0°
C10	C11	H7	119.5°	119.9°
C11	C12	C13	120.1°	119.9°
C11	C12	C9	118.3°	120.3°
C12	C11	H7	119.5°	120.0°
C13	C12	C9	121.6°	119.9°
C12	C13	N	112.5°	109.5°
C12	C13	H9	108.7°	109.5°
C12	C13	H8	108.7°	109.4°
C12	C9	H5	119.5°	120.0°
C13	N	S	121.2°	120.0°
N	C13	H9	108.7°	109.5°
N	C13	H8	108.7°	109.5°
C13	N	H10	106.5°	120.0°
C14	S	N	107.3°	104.4°
C14	S	O3	108.2°	110.5°
S	C14	H13	109.5°	109.5°
S	C14	H11	109.4°	109.5°
S	C14	H12	109.5°	109.5°
N	S	O3	106.9°	104.3°
S	N	H10	106.5°	120.0°
H9	C13	H8	109.5°	109.5°
H13	C14	H11	109.4°	109.5°
H13	C14	H12	109.4°	109.5°
H11	C14	H12	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	H	180.0°	179.7°
C1	C2	C3	C4	0.1°	0.0°
C2	C1	C6	C5	0.8°	0.1°
C1	C2	C3	C7	177.4°	180.0°
C2	C1	C6	C	177.7°	180.0°
C2	C1	C	O	0.6°	0.0°
C2	C1	C	O1	179.3°	180.0°
C2	C1	C6	H3	179.1°	180.0°
C2	C3	C4	C5	0.6°	0.0°
C2	C3	C4	C7	177.3°	180.0°
C2	C3	C7	C8	55.0°	180.0°
C2	C3	C7	C10	120.1°	0.3°
C3	C2	C1	C6	0.8°	0.0°
C3	C2	C1	C	176.9°	180.0°
C2	C3	C4	H1	179.4°	180.0°
O2	S	N	C13	10.6°	51.0°
O2	S	C14	N	115.1°	111.6°
O2	S	C14	O3	129.8°	136.8°
O2	S	N	O3	128.3°	127.9°
O2	S	C14	H13	180.0°	51.6°
O2	S	C14	H11	60.0°	171.6°
O2	S	C14	H12	60.0°	68.4°
O2	S	N	H10	132.2°	129.0°
C5	C4	C3	H1	180.0°	179.9°
C4	C5	C6	H2	180.0°	179.9°
C5	C4	C3	C7	176.6°	180.0°
C4	C5	C6	C1	0.2°	0.1°
C4	C5	C6	H3	179.8°	180.0°
C3	C4	C5	C6	0.6°	0.1°
C4	C3	C7	C8	122.2°	0.0°
C4	C3	C7	C10	62.7°	179.7°
C4	C3	C2	H	179.9°	179.7°
C3	C4	C5	H2	179.4°	180.0°
C5	C6	C1	H3	180.0°	179.9°
C5	C6	C1	C	176.8°	179.9°
C6	C5	C4	H1	179.4°	180.0°
C8	C7	C10	C3	175.3°	179.8°
C7	C8	C9	H4	180.0°	180.0°
C8	C7	C10	C11	0.3°	0.1°
C7	C8	C9	C12	0.3°	0.0°
C8	C7	C10	H6	179.7°	180.0°
C7	C8	C9	H5	179.7°	180.0°
C10	C7	C8	C9	0.1°	0.0°
C7	C10	C11	H6	180.0°	179.9°
C7	C10	C11	C12	0.1°	0.0°
C10	C7	C8	H4	179.9°	179.9°
C7	C10	C11	H7	179.9°	180.0°
C3	C7	C8	C9	175.2°	179.7°
C3	C7	C10	C11	175.0°	179.7°
C7	C3	C2	H	2.6°	0.2°
C7	C3	C4	H1	3.3°	0.1°
C3	C7	C8	H4	4.8°	0.3°
C3	C7	C10	H6	5.0°	0.2°
C6	C1	C	O	177.1°	180.0°
C6	C1	C	O1	3.0°	0.0°
C6	C1	C2	H	179.2°	179.7°
C1	C6	C5	H2	179.8°	180.0°
C8	C9	C12	C11	0.4°	0.1°
C8	C9	C12	C13	176.6°	180.0°
C8	C9	C12	H5	180.0°	179.9°
C1	C	O	O1	179.9°	180.0°
C	C1	C2	H	3.1°	0.3°
C	C1	C6	H3	3.2°	0.0°
C1	C	O1	H15	179.9°	180.0°
O	C	O1	H15	0.0°	0.0°
C10	C11	C12	H7	180.0°	180.0°
C10	C11	C12	C13	176.8°	179.9°
C10	C11	C12	C9	0.2°	0.0°
C11	C12	C13	C9	176.9°	179.9°
C11	C12	C13	N	118.4°	90.0°
C12	C11	C10	H6	179.9°	180.0°
C11	C12	C13	H9	121.1°	150.0°
C11	C12	C13	H8	2.1°	30.0°
C11	C12	C9	H5	179.6°	180.0°
C12	C13	N	H9	120.5°	120.0°
C12	C13	N	H8	120.5°	119.9°
C12	C13	N	S	147.5°	165.0°
C13	C12	C11	H7	3.2°	0.0°
C12	C13	H9	H8	118.6°	120.0°
C13	C12	C9	H5	3.4°	0.1°
C12	C13	N	H10	90.8°	15.0°
C9	C12	C13	N	58.5°	90.0°
C12	C9	C8	H4	179.7°	180.0°
C9	C12	C11	H7	179.8°	180.0°
C9	C12	C13	H9	61.9°	30.0°
C9	C12	C13	H8	179.0°	150.1°
C13	N	S	C14	105.2°	65.0°
C13	N	S	H10	121.6°	180.0°
C13	N	S	O3	138.9°	178.9°
N	C13	H9	H8	118.6°	120.0°
C14	S	N	O3	115.8°	116.0°
S	C14	H13	H11	120.0°	120.0°
S	C14	H13	H12	120.0°	120.0°
S	C14	H11	H12	120.0°	120.0°
C14	S	N	H10	16.4°	115.0°
S	N	C13	H9	27.0°	45.0°
S	N	C13	H8	92.0°	75.1°
N	S	C14	H13	64.9°	60.0°
N	S	C14	H11	175.2°	60.0°
N	S	C14	H12	55.1°	180.0°
O3	S	C14	H13	50.2°	171.6°
O3	S	C14	H11	69.8°	51.6°
O3	S	C14	H12	170.2°	68.4°
O3	S	N	H10	99.4°	1.0°
H1	C4	C5	H2	0.6°	0.0°
H2	C5	C6	H3	0.2°	0.0°
H4	C8	C9	H5	0.3°	0.1°
H6	C10	C11	H7	0.2°	0.1°
H9	C13	N	H10	148.7°	135.0°
H8	C13	N	H10	29.6°	105.0°
H13	C14	H11	H12	119.9°	120.0°

Release date:	2018-01-10
Definition date:	2017-07-27
Last modified:	2018-01-05
Release status:	REL
Processing site:	RCSB
Derived from:	5QAO