I91

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C	doub	1.22Å	1.23Å
C	C1	sing	1.48Å	1.48Å
C1	C2	sing	1.39Å	1.40Å	Aromatic
C2	C3	doub	1.38Å	1.38Å	Aromatic
C3	C4	sing	1.38Å	1.38Å	Aromatic
C4	C5	doub	1.38Å	1.38Å	Aromatic
C1	C6	doub	1.41Å	1.41Å	Aromatic
C5	C6	sing	1.39Å	1.40Å	Aromatic
C6	C7	sing	1.48Å	1.49Å
O1	C7	doub	1.22Å	1.23Å
C	C8	sing	1.48Å	1.48Å
C8	C9	doub	1.41Å	1.41Å	Aromatic
C7	C9	sing	1.48Å	1.48Å
C9	C10	sing	1.39Å	1.39Å	Aromatic
C10	C11	doub	1.38Å	1.39Å	Aromatic
C11	S	sing	1.76Å	1.77Å
N	S	sing	1.66Å	1.61Å
C12	N	sing	1.46Å	1.47Å
C13	C12	sing	1.51Å	1.51Å
O2	C13	sing	1.34Å	1.31Å
O3	C13	doub	1.21Å	1.21Å
O4	S	doub	1.42Å	1.43Å
S	O5	doub	1.42Å	1.43Å
C14	C11	sing	1.39Å	1.40Å	Aromatic
O6	C14	sing	1.36Å	1.36Å
C15	C14	doub	1.39Å	1.39Å	Aromatic
C8	C15	sing	1.39Å	1.40Å	Aromatic
C5	H3	sing	1.08Å	1.08Å
C4	H2	sing	1.08Å	1.08Å
C3	H1	sing	1.08Å	1.08Å
C2	H	sing	1.08Å	1.08Å
C10	H4	sing	1.08Å	1.08Å
N	H5	sing	0.97Å	1.00Å
C12	H7	sing	1.09Å	1.10Å
C12	H6	sing	1.09Å	1.10Å
O2	H8	sing	0.97Å	0.95Å
O6	H9	sing	0.97Å	0.95Å
C15	H10	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	C1	121.2°	120.1°
O	C	C8	120.8°	120.1°
C	C1	C2	119.4°	120.3°
C	C1	C6	121.0°	120.0°
C1	C	C8	118.1°	119.9°
C1	C2	C3	120.0°	119.9°
C2	C1	C6	119.6°	119.7°
C1	C2	H	120.0°	120.1°
C2	C3	C4	120.5°	120.4°
C2	C3	H1	119.8°	119.8°
C3	C2	H	120.0°	120.0°
C3	C4	C5	120.6°	120.5°
C3	C4	H2	119.7°	119.8°
C4	C3	H1	119.8°	119.8°
C4	C5	C6	120.1°	119.9°
C4	C5	H3	120.0°	120.1°
C5	C4	H2	119.7°	119.8°
C1	C6	C5	119.3°	119.6°
C1	C6	C7	121.0°	120.0°
C5	C6	C7	119.6°	120.3°
C6	C5	H3	120.0°	120.0°
C6	C7	O1	121.2°	120.0°
C6	C7	C9	117.7°	120.0°
O1	C7	C9	121.0°	119.9°
C	C8	C9	121.1°	120.1°
C	C8	C15	119.1°	120.2°
C8	C9	C7	121.2°	120.0°
C8	C9	C10	119.1°	119.8°
C9	C8	C15	119.9°	119.7°
C7	C9	C10	119.8°	120.3°
C9	C10	C11	120.8°	120.0°
C9	C10	H4	119.6°	120.0°
C10	C11	S	119.3°	119.8°
C10	C11	C14	120.2°	120.4°
C11	C10	H4	119.6°	120.0°
C11	S	N	106.9°	107.2°
C11	S	O4	108.5°	106.4°
C11	S	O5	106.5°	106.4°
S	C11	C14	120.5°	119.8°
S	N	C12	142.0°	120.0°
N	S	O4	107.4°	106.5°
N	S	O5	107.5°	106.4°
S	N	H5	100.9°	120.0°
N	C12	C13	119.2°	109.5°
C12	N	H5	100.8°	120.0°
N	C12	H7	107.0°	109.5°
N	C12	H6	107.0°	109.5°
C12	C13	O2	114.5°	120.0°
C12	C13	O3	122.5°	120.0°
C13	C12	H7	107.0°	109.5°
C13	C12	H6	107.0°	109.5°
O2	C13	O3	123.0°	120.0°
C13	O2	H8	109.5°	117.0°
O4	S	O5	119.6°	123.2°
C11	C14	O6	121.1°	119.9°
C11	C14	C15	119.6°	120.2°
O6	C14	C15	119.3°	119.9°
C14	O6	H9	109.5°	114.0°
C14	C15	C8	120.5°	119.9°
C14	C15	H10	119.7°	120.0°
C8	C15	H10	119.8°	120.1°
H7	C12	H6	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	C1	C8	179.1°	180.0°
O	C	C1	C2	4.8°	0.0°
O	C	C1	C6	178.1°	179.3°
O	C	C8	C9	178.4°	178.7°
O	C	C8	C15	0.9°	1.3°
C	C1	C2	C6	177.2°	179.4°
C	C1	C2	C3	176.6°	180.0°
C	C1	C6	C5	177.9°	180.0°
C	C1	C6	C7	0.9°	0.1°
C1	C	C8	C9	0.7°	1.3°
C1	C	C8	C15	180.0°	178.7°
C	C1	C2	H	3.4°	0.3°
C1	C2	C3	H	180.0°	179.7°
C1	C2	C3	C4	1.1°	0.4°
C2	C1	C6	C5	0.8°	0.6°
C2	C1	C6	C7	176.3°	179.4°
C2	C1	C	C8	176.1°	180.0°
C1	C2	C3	H1	178.9°	179.7°
C2	C3	C4	H1	180.0°	180.0°
C2	C3	C4	C5	0.4°	0.0°
C3	C2	C1	C6	0.5°	0.7°
C2	C3	C4	H2	179.6°	180.0°
C3	C4	C5	H2	180.0°	180.0°
C3	C4	C5	C6	1.0°	0.0°
C3	C4	C5	H3	179.0°	179.7°
C4	C3	C2	H	178.9°	180.0°
C4	C5	C6	C1	1.6°	0.3°
C4	C5	C6	H3	180.0°	179.7°
C4	C5	C6	C7	175.6°	179.7°
C5	C4	C3	H1	179.6°	180.0°
C1	C6	C5	C7	177.1°	179.9°
C1	C6	C7	O1	176.7°	180.0°
C6	C1	C	C8	1.0°	0.7°
C1	C6	C7	C9	0.4°	0.0°
C1	C6	C5	H3	178.4°	180.0°
C6	C1	C2	H	179.5°	179.7°
C5	C6	C7	O1	0.4°	0.0°
C5	C6	C7	C9	177.5°	180.0°
C6	C5	C4	H2	179.0°	180.0°
C6	C7	O1	C9	177.0°	180.0°
C6	C7	C9	C8	0.1°	0.6°
C6	C7	C9	C10	179.3°	179.4°
C7	C6	C5	H3	4.4°	0.0°
O1	C7	C9	C8	177.0°	179.4°
O1	C7	C9	C10	3.6°	0.6°
C	C8	C9	C15	179.3°	180.0°
C	C8	C9	C7	0.3°	1.3°
C	C8	C9	C10	179.2°	180.0°
C	C8	C15	C14	179.4°	180.0°
C	C8	C15	H10	0.6°	0.0°
C8	C9	C7	C10	179.4°	178.7°
C8	C9	C10	C11	0.6°	0.0°
C9	C8	C15	C14	0.1°	0.0°
C8	C9	C10	H4	179.4°	180.0°
C9	C8	C15	H10	179.9°	180.0°
C7	C9	C10	C11	179.9°	178.7°
C7	C9	C8	C15	179.6°	178.8°
C7	C9	C10	H4	0.1°	1.2°
C9	C10	C11	H4	180.0°	180.0°
C9	C10	C11	S	176.6°	180.0°
C9	C10	C11	C14	0.8°	0.0°
C10	C9	C8	C15	0.1°	0.0°
C10	C11	S	C14	177.5°	180.0°
C10	C11	S	N	133.0°	115.6°
C10	C11	S	O4	17.5°	130.8°
C10	C11	S	O5	112.4°	2.1°
C10	C11	C14	O6	179.2°	180.0°
C10	C11	C14	C15	0.6°	0.0°
C11	S	N	O4	116.2°	113.5°
C11	S	N	O5	113.9°	113.5°
C11	S	N	C12	50.6°	64.3°
C11	S	O4	O5	122.2°	122.9°
S	C11	C14	O6	3.3°	0.0°
S	C11	C14	C15	176.9°	180.0°
S	C11	C10	H4	3.4°	0.0°
C11	S	N	H5	174.4°	115.7°
S	N	C12	H5	123.8°	180.0°
S	N	C12	C13	63.0°	164.2°
N	S	O4	O5	122.6°	123.0°
N	S	C11	C14	44.5°	64.4°
S	N	C12	H7	175.6°	44.2°
S	N	C12	H6	58.4°	75.8°
N	C12	C13	H7	121.4°	120.0°
N	C12	C13	H6	121.4°	120.0°
N	C12	C13	O2	34.2°	180.0°
N	C12	C13	O3	147.8°	0.0°
C12	N	S	O4	65.6°	177.8°
C12	N	S	O5	164.5°	49.2°
N	C12	H7	H6	115.6°	120.0°
C12	C13	O2	O3	177.9°	180.0°
C13	C12	N	H5	60.8°	15.8°
C13	C12	H7	H6	115.6°	120.0°
C12	C13	O2	H8	177.9°	180.0°
O2	C13	C12	H7	87.1°	60.0°
O2	C13	C12	H6	155.6°	60.0°
O3	C13	C12	H7	90.8°	120.0°
O3	C13	C12	H6	26.5°	120.0°
O3	C13	O2	H8	0.0°	0.0°
O4	S	C11	C14	159.9°	49.2°
O4	S	N	H5	58.1°	2.2°
O5	S	C11	C14	70.2°	177.9°
O5	S	N	H5	71.7°	130.8°
C11	C14	O6	C15	179.8°	180.0°
C11	C14	C15	C8	0.1°	0.0°
C14	C11	C10	H4	179.1°	180.0°
C11	C14	O6	H9	180.0°	85.5°
C11	C14	C15	H10	179.9°	180.0°
O6	C14	C15	C8	179.7°	180.0°
O6	C14	C15	H10	0.3°	0.0°
C14	C15	C8	H10	180.0°	180.0°
C15	C14	O6	H9	0.2°	94.5°
H3	C5	C4	H2	1.0°	0.3°
H2	C4	C3	H1	0.4°	0.0°
H1	C3	C2	H	1.1°	0.0°
H5	N	C12	H7	60.6°	135.8°
H5	N	C12	H6	177.9°	104.2°

Release date:	2022-03-16
Definition date:	2022-01-24
Last modified:	2022-03-11
Release status:	REL
Processing site:	RCSB
Derived from:	5SCF