325

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O30	C16	doub	1.22Å	1.23Å
C16	C17	sing	1.48Å	1.49Å
C16	C13	sing	1.47Å	1.50Å
C17	C22	doub	1.40Å	1.47Å	Aromatic
C17	C18	sing	1.40Å	1.46Å	Aromatic
C22	F28	sing	1.35Å	1.33Å
C22	C21	sing	1.39Å	1.48Å	Aromatic
C21	N23	sing	1.40Å	1.35Å
C21	C20	doub	1.39Å	1.40Å	Aromatic
N23	S24	sing	1.66Å	1.61Å
N23	HN23	sing	0.97Å	1.00Å
S24	C26	sing	1.81Å	1.67Å
S24	O27	doub	1.42Å	1.44Å
S24	O25	doub	1.42Å	1.44Å
C26	C31	sing	1.53Å	1.51Å
C26	H26	sing	1.09Å	1.10Å
C26	H26A	sing	1.09Å	1.10Å
C31	H31	sing	1.09Å	1.10Å
C31	H31A	sing	1.09Å	1.10Å
C31	H31B	sing	1.09Å	1.10Å
C20	C19	sing	1.38Å	1.39Å	Aromatic
C20	H20	sing	1.08Å	1.08Å
C19	C18	doub	1.38Å	1.41Å	Aromatic
C19	H19	sing	1.08Å	1.08Å
C18	F29	sing	1.35Å	1.33Å
C13	C11	sing	1.47Å	1.48Å	Aromatic
C13	C14	doub	1.37Å	1.40Å	Aromatic
C11	C12	doub	1.39Å	1.44Å	Aromatic
C11	C10	sing	1.41Å	1.44Å	Aromatic
C12	C7	sing	1.39Å	1.42Å	Aromatic
C12	H12	sing	1.08Å	1.08Å
C10	N15	sing	1.38Å	1.32Å	Aromatic
C10	N9	doub	1.33Å	1.44Å	Aromatic
N15	C14	sing	1.36Å	1.37Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
N9	C8	sing	1.31Å	1.33Å	Aromatic
C8	C7	doub	1.40Å	1.39Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C7	C6	sing	1.48Å	1.50Å
C6	C5	doub	1.39Å	1.39Å	Aromatic
C6	C1	sing	1.40Å	1.39Å	Aromatic
C5	N4	sing	1.32Å	1.37Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
N4	C3	doub	1.32Å	1.34Å	Aromatic
C3	C2	sing	1.38Å	1.40Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C2	C1	doub	1.38Å	1.39Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C1	H1	sing	1.08Å	1.08Å
N15	H16	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O30	C16	C17	116.4°	120.0°
O30	C16	C13	123.4°	120.0°
C17	C16	C13	120.2°	120.0°
C16	C17	C22	124.3°	120.2°
C16	C17	C18	120.0°	120.1°
C16	C13	C11	129.7°	126.8°
C16	C13	C14	126.7°	126.8°
C22	C17	C18	115.7°	119.7°
C17	C22	F28	122.2°	120.1°
C17	C22	C21	120.6°	119.8°
C17	C18	C19	121.3°	120.0°
C17	C18	F29	117.9°	120.0°
F28	C22	C21	117.2°	120.1°
C22	C21	N23	114.5°	120.0°
C22	C21	C20	119.5°	120.0°
N23	C21	C20	126.0°	120.0°
C21	N23	S24	127.7°	120.0°
C21	N23	HN23	104.8°	120.0°
C21	C20	C19	120.4°	120.3°
C21	C20	H20	119.8°	119.8°
S24	N23	HN23	104.7°	120.0°
N23	S24	C26	113.1°	104.5°
N23	S24	O27	108.7°	104.3°
N23	S24	O25	109.7°	104.3°
C26	S24	O27	102.9°	110.5°
C26	S24	O25	110.6°	110.5°
S24	C26	C31	113.6°	109.5°
S24	C26	H26	108.4°	109.5°
S24	C26	H26A	108.4°	109.4°
O27	S24	O25	111.6°	121.1°
C31	C26	H26	108.4°	109.5°
C31	C26	H26A	108.4°	109.4°
C26	C31	H31	109.5°	109.5°
C26	C31	H31A	109.4°	109.5°
C26	C31	H31B	109.5°	109.5°
H26	C26	H26A	109.5°	109.5°
H31	C31	H31A	109.5°	109.4°
H31	C31	H31B	109.5°	109.4°
H31A	C31	H31B	109.5°	109.5°
C19	C20	H20	119.8°	119.8°
C20	C19	C18	122.4°	120.2°
C20	C19	H19	118.8°	119.9°
C18	C19	H19	118.8°	119.9°
C19	C18	F29	120.8°	120.0°
C11	C13	C14	103.6°	106.4°
C13	C11	C12	137.2°	134.2°
C13	C11	C10	104.7°	106.0°
C13	C14	N15	112.5°	109.7°
C13	C14	H14	123.7°	125.2°
C12	C11	C10	118.1°	119.7°
C11	C12	C7	117.5°	118.0°
C11	C12	H12	121.3°	121.0°
C11	C10	N15	111.4°	107.3°
C11	C10	N9	121.1°	119.9°
C7	C12	H12	121.2°	121.0°
C12	C7	C8	121.7°	119.1°
C12	C7	C6	123.3°	120.5°
N15	C10	N9	127.5°	132.8°
C10	N15	C14	107.9°	110.6°
C10	N15	H16	126.0°	124.7°
C10	N9	C8	119.0°	121.9°
N15	C14	H14	123.7°	125.1°
C14	N15	H16	126.1°	124.7°
N9	C8	C7	122.6°	121.3°
N9	C8	H8	118.7°	119.3°
C7	C8	H8	118.7°	119.3°
C8	C7	C6	114.9°	120.5°
C7	C6	C5	123.3°	120.5°
C7	C6	C1	118.7°	120.5°
C5	C6	C1	117.8°	119.0°
C6	C5	N4	121.0°	120.6°
C6	C5	H5	119.5°	119.7°
C6	C1	C2	119.8°	118.3°
C6	C1	H1	120.1°	120.9°
N4	C5	H5	119.5°	119.7°
C5	N4	C3	122.3°	121.9°
N4	C3	C2	118.1°	121.0°
N4	C3	H3	121.0°	119.5°
C2	C3	H3	120.9°	119.5°
C3	C2	C1	120.9°	119.3°
C3	C2	H2	119.6°	120.4°
C1	C2	H2	119.5°	120.4°
C2	C1	H1	120.1°	120.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O30	C16	C17	C13	179.6°	179.7°
O30	C16	C17	C22	76.4°	95.0°
O30	C16	C17	C18	102.6°	84.8°
O30	C16	C13	C11	0.2°	5.0°
O30	C16	C13	C14	177.2°	175.3°
C16	C17	C22	C18	179.0°	179.8°
C16	C17	C22	F28	1.4°	0.1°
C16	C17	C22	C21	179.2°	180.0°
C16	C17	C18	C19	178.9°	179.7°
C16	C17	C18	F29	1.2°	0.0°
C17	C16	C13	C11	179.3°	175.2°
C17	C16	C13	C14	2.4°	4.5°
C13	C16	C17	C22	103.2°	85.3°
C13	C16	C17	C18	77.9°	94.9°
C16	C13	C11	C14	177.5°	179.7°
C16	C13	C11	C12	2.6°	0.0°
C16	C13	C11	C10	177.9°	180.0°
C16	C13	C14	N15	178.5°	179.9°
C16	C13	C14	H14	1.5°	0.1°
C17	C22	F28	C21	179.5°	179.9°
C17	C22	C21	N23	179.0°	179.9°
C17	C22	C21	C20	0.4°	0.0°
C22	C17	C18	C19	0.1°	0.5°
C22	C17	C18	F29	179.7°	179.8°
C18	C17	C22	F28	179.7°	179.7°
C18	C17	C22	C21	0.2°	0.2°
C17	C18	C19	C20	0.3°	0.5°
C17	C18	C19	F29	179.9°	179.8°
C17	C18	C19	H19	179.7°	179.8°
F28	C22	C21	N23	0.5°	0.0°
F28	C22	C21	C20	179.9°	179.9°
C22	C21	N23	C20	179.4°	179.9°
C22	C21	N23	S24	173.3°	144.5°
C22	C21	N23	HN23	64.3°	35.4°
C22	C21	C20	C19	0.2°	0.1°
C22	C21	C20	H20	179.8°	180.0°
C21	N23	S24	HN23	122.4°	179.9°
C21	N23	S24	C26	50.4°	59.9°
C21	N23	S24	O27	164.0°	176.0°
C21	N23	S24	O25	73.7°	56.1°
N23	C21	C20	C19	179.2°	180.0°
N23	C21	C20	H20	0.8°	0.1°
C20	C21	N23	S24	6.0°	35.6°
C20	C21	N23	HN23	116.4°	144.5°
C21	C20	C19	H20	180.0°	179.9°
C21	C20	C19	C18	0.2°	0.3°
C21	C20	C19	H19	179.8°	180.0°
N23	S24	C26	O27	117.2°	111.7°
N23	S24	C26	O25	123.6°	111.6°
N23	S24	O27	O25	121.1°	116.8°
N23	S24	C26	C31	75.0°	180.0°
N23	S24	C26	H26	45.6°	60.0°
N23	S24	C26	H26A	164.4°	60.0°
HN23	N23	S24	C26	172.8°	120.0°
HN23	N23	S24	O27	73.5°	4.0°
HN23	N23	S24	O25	48.7°	123.9°
C26	S24	O27	O25	118.6°	131.5°
S24	C26	C31	H26	120.6°	120.0°
S24	C26	C31	H26A	120.6°	120.0°
S24	C26	H26	H26A	118.1°	120.0°
S24	C26	C31	H31	180.0°	60.0°
S24	C26	C31	H31A	60.0°	180.0°
S24	C26	C31	H31B	60.0°	59.9°
O27	S24	C26	C31	42.2°	68.3°
O27	S24	C26	H26	162.8°	171.6°
O27	S24	C26	H26A	78.4°	51.6°
O25	S24	C26	C31	161.5°	68.4°
O25	S24	C26	H26	77.9°	51.6°
O25	S24	C26	H26A	40.9°	171.7°
C31	C26	H26	H26A	118.1°	120.0°
C26	C31	H31	H31A	120.0°	120.0°
C26	C31	H31	H31B	120.0°	120.0°
C26	C31	H31A	H31B	120.0°	120.1°
H26	C26	C31	H31	59.4°	60.0°
H26	C26	C31	H31A	179.4°	59.9°
H26	C26	C31	H31B	60.6°	180.0°
H26A	C26	C31	H31	59.4°	180.0°
H26A	C26	C31	H31A	60.6°	60.1°
H26A	C26	C31	H31B	179.4°	60.0°
H31	C31	H31A	H31B	120.0°	119.9°
C20	C19	C18	H19	180.0°	179.7°
C20	C19	C18	F29	179.5°	179.7°
H20	C20	C19	C18	179.8°	179.8°
H20	C20	C19	H19	0.2°	0.1°
H19	C19	C18	F29	0.4°	0.0°
C13	C11	C12	C10	179.5°	180.0°
C13	C11	C12	C7	178.5°	179.9°
C13	C11	C12	H12	1.5°	0.0°
C13	C11	C10	N15	0.3°	0.0°
C13	C11	C10	N9	179.3°	180.0°
C11	C13	C14	N15	0.9°	0.4°
C11	C13	C14	H14	179.1°	179.8°
C14	C13	C11	C12	179.9°	179.7°
C14	C13	C11	C10	0.4°	0.2°
C13	C14	N15	C10	1.1°	0.4°
C13	C14	N15	H14	180.0°	179.8°
C13	C14	N15	H16	178.9°	179.9°
C11	C12	C7	H12	180.0°	180.0°
C12	C11	C10	N15	179.3°	180.0°
C12	C11	C10	N9	0.3°	0.0°
C11	C12	C7	C8	1.7°	0.1°
C11	C12	C7	C6	177.6°	180.0°
C10	C11	C12	C7	1.0°	0.0°
C10	C11	C12	H12	179.0°	180.0°
C11	C10	N15	N9	178.9°	180.0°
C11	C10	N15	C14	0.9°	0.3°
C11	C10	N9	C8	0.3°	0.0°
C11	C10	N15	H16	179.1°	180.0°
C12	C7	C8	N9	1.7°	0.1°
C12	C7	C8	C6	176.2°	179.9°
C12	C7	C8	H8	178.3°	179.9°
C12	C7	C6	C5	135.0°	0.0°
C12	C7	C6	C1	49.5°	179.8°
H12	C12	C7	C8	178.3°	180.0°
H12	C12	C7	C6	2.4°	0.0°
C10	N15	C14	H16	180.0°	179.7°
C10	N15	C14	H14	178.9°	179.8°
N15	C10	N9	C8	179.1°	180.0°
N9	C10	N15	C14	179.8°	179.7°
C10	N9	C8	C7	1.0°	0.0°
C10	N9	C8	H8	179.0°	180.0°
N9	C10	N15	H16	0.2°	0.0°
H14	C14	N15	H16	1.1°	0.1°
N9	C8	C7	H8	180.0°	180.0°
N9	C8	C7	C6	177.9°	180.0°
C8	C7	C6	C5	48.8°	179.9°
C8	C7	C6	C1	126.6°	0.3°
H8	C8	C7	C6	2.1°	0.0°
C7	C6	C5	C1	175.5°	179.8°
C7	C6	C5	N4	178.7°	180.0°
C7	C6	C5	H5	1.3°	0.0°
C7	C6	C1	C2	178.5°	179.7°
C7	C6	C1	H1	1.5°	0.1°
C6	C5	N4	H5	180.0°	180.0°
C6	C5	N4	C3	2.2°	0.0°
C5	C6	C1	C2	2.9°	0.5°
C5	C6	C1	H1	177.2°	179.7°
C1	C6	C5	N4	3.2°	0.2°
C1	C6	C5	H5	176.8°	179.8°
C6	C1	C2	C3	1.5°	0.5°
C6	C1	C2	H1	180.0°	179.8°
C6	C1	C2	H2	178.5°	179.7°
C5	N4	C3	C2	0.7°	0.0°
C5	N4	C3	H3	179.3°	180.0°
H5	C5	N4	C3	177.8°	180.0°
N4	C3	C2	H3	180.0°	180.0°
N4	C3	C2	C1	0.4°	0.3°
N4	C3	C2	H2	179.6°	180.0°
C3	C2	C1	H2	180.0°	179.7°
C3	C2	C1	H1	178.5°	179.7°
H3	C3	C2	C1	179.6°	179.8°
H3	C3	C2	H2	0.4°	0.0°
H2	C2	C1	H1	1.5°	0.1°

Definition date:	2008-02-07
Last modified:	2021-03-01
Release status:	REL
Processing site:	RCSB
Derived from:	3C4D