4H4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O22	S19	doub	1.42Å	1.45Å
C15	C14	doub	1.38Å	1.38Å	Aromatic
C15	C16	sing	1.38Å	1.37Å	Aromatic
S19	C16	sing	1.76Å	1.79Å
S19	N20	sing	1.66Å	1.71Å
S19	O21	doub	1.42Å	1.45Å
C14	C13	sing	1.38Å	1.38Å	Aromatic
C16	C17	doub	1.38Å	1.38Å	Aromatic
C13	C12	sing	1.51Å	1.47Å
C13	C18	doub	1.38Å	1.38Å	Aromatic
C17	C18	sing	1.38Å	1.38Å	Aromatic
C12	C11	sing	1.53Å	1.50Å
C12	C10	sing	1.53Å	1.50Å
C11	C10	sing	1.53Å	1.50Å
C10	N9	sing	1.47Å	1.42Å
N9	C7	sing	1.35Å	1.37Å
N5	O4	sing	1.21Å	1.39Å	Aromatic
N5	C6	doub	1.32Å	1.33Å	Aromatic
C7	C6	sing	1.48Å	1.43Å
C7	O8	doub	1.22Å	1.22Å
O4	N3	sing	1.21Å	1.40Å	Aromatic
C6	C2	sing	1.48Å	1.42Å	Aromatic
N3	C2	doub	1.31Å	1.33Å	Aromatic
C2	N1	sing	1.39Å	1.35Å
C14	H1	sing	1.08Å	1.08Å
C18	H2	sing	1.08Å	1.08Å
C15	H3	sing	1.08Å	1.08Å
C17	H4	sing	1.08Å	1.08Å
C11	H5	sing	1.09Å	1.10Å
C11	H6	sing	1.09Å	1.10Å
C12	H7	sing	1.09Å	1.10Å
C10	H8	sing	1.09Å	1.10Å
N1	H9	sing	0.97Å	1.00Å
N1	H10	sing	0.97Å	1.00Å
N20	H11	sing	0.97Å	1.00Å
N20	H12	sing	0.97Å	1.00Å
N9	H13	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O22	S19	C16	106.6°	106.4°
O22	S19	N20	108.9°	106.4°
O22	S19	O21	121.5°	123.1°
C14	C15	C16	119.1°	120.0°
C15	C14	C13	122.0°	120.0°
C15	C14	H1	119.0°	119.9°
C14	C15	H3	120.4°	120.0°
C15	C16	S19	119.2°	120.0°
C15	C16	C17	120.4°	120.0°
C16	C15	H3	120.4°	120.0°
C16	S19	N20	100.8°	107.2°
C16	S19	O21	107.0°	106.4°
S19	C16	C17	120.4°	120.0°
N20	S19	O21	110.1°	106.4°
S19	N20	H11	109.5°	120.0°
S19	N20	H12	109.5°	120.0°
C14	C13	C12	120.3°	120.0°
C14	C13	C18	117.5°	120.0°
C13	C14	H1	119.0°	120.0°
C16	C17	C18	119.3°	120.0°
C16	C17	H4	120.4°	120.0°
C12	C13	C18	122.2°	120.1°
C13	C12	C11	123.4°	117.5°
C13	C12	C10	118.1°	117.5°
C13	C12	H7	115.1°	115.6°
C13	C18	C17	121.6°	120.0°
C13	C18	H2	119.2°	120.0°
C17	C18	H2	119.2°	120.0°
C18	C17	H4	120.4°	120.0°
C11	C12	C10	59.9°	60.0°
C12	C11	C10	60.0°	60.0°
C12	C11	H5	120.0°	117.5°
C12	C11	H6	120.0°	117.5°
C11	C12	H7	114.6°	117.4°
C12	C10	C11	60.1°	60.0°
C12	C10	N9	120.9°	117.5°
C10	C12	H7	114.5°	117.5°
C12	C10	H8	113.0°	117.5°
C11	C10	N9	124.5°	117.4°
C10	C11	H5	120.0°	117.6°
C10	C11	H6	120.0°	117.5°
C11	C10	H8	113.1°	117.5°
C10	N9	C7	121.0°	120.0°
N9	C10	H8	114.4°	115.6°
C10	N9	H13	119.5°	120.0°
N9	C7	C6	111.1°	120.0°
N9	C7	O8	126.6°	120.0°
C7	N9	H13	119.5°	120.0°
O4	N5	C6	103.6°	109.4°
N5	O4	N3	112.1°	116.1°
N5	C6	C7	119.3°	128.7°
N5	C6	C2	110.8°	102.5°
C6	C7	O8	122.3°	120.0°
C7	C6	C2	129.9°	128.8°
O4	N3	C2	105.0°	109.5°
C6	C2	N3	108.4°	102.6°
C6	C2	N1	124.8°	128.7°
N3	C2	N1	126.8°	128.7°
C2	N1	H9	109.5°	120.0°
C2	N1	H10	109.5°	120.0°
H5	C11	H6	109.5°	115.5°
H9	N1	H10	109.5°	120.0°
H11	N20	H12	109.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O22	S19	C16	C15	47.4°	23.5°
O22	S19	C16	N20	113.6°	113.6°
O22	S19	C16	O21	131.3°	132.9°
O22	S19	N20	O21	135.4°	132.9°
O22	S19	C16	C17	132.5°	156.4°
O22	S19	N20	H11	180.0°	113.5°
O22	S19	N20	H12	60.0°	66.4°
C14	C15	C16	H3	180.0°	179.9°
C14	C15	C16	S19	179.7°	180.0°
C15	C14	C13	H1	180.0°	179.8°
C14	C15	C16	C17	0.2°	0.1°
C15	C14	C13	C12	179.8°	179.8°
C15	C14	C13	C18	0.3°	0.3°
C15	C16	S19	C17	179.9°	179.9°
C15	C16	S19	N20	66.2°	90.1°
C15	C16	S19	O21	178.7°	156.4°
C16	C15	C14	C13	0.1°	0.1°
C15	C16	C17	C18	0.2°	0.3°
C16	C15	C14	H1	179.9°	179.7°
C15	C16	C17	H4	179.8°	179.7°
C16	S19	N20	O21	112.7°	113.6°
S19	C16	C17	C18	179.7°	179.7°
S19	C16	C15	H3	0.3°	0.1°
S19	C16	C17	H4	0.3°	0.4°
C16	S19	N20	H11	68.2°	0.1°
C16	S19	N20	H12	171.8°	180.0°
N20	S19	C16	C17	113.9°	90.0°
S19	N20	H11	H12	120.0°	179.9°
O21	S19	C16	C17	1.2°	23.5°
O21	S19	N20	H11	44.6°	113.6°
O21	S19	N20	H12	75.4°	66.4°
C14	C13	C12	C18	179.5°	180.0°
C14	C13	C18	C17	0.3°	0.6°
C14	C13	C12	C11	161.8°	171.4°
C14	C13	C12	C10	127.4°	120.0°
C14	C13	C18	H2	179.7°	179.9°
C13	C14	C15	H3	179.9°	180.0°
C14	C13	C12	H7	12.8°	25.8°
C16	C17	C18	C13	0.1°	0.6°
C16	C17	C18	H4	180.0°	180.0°
C16	C17	C18	H2	179.9°	179.9°
C17	C16	C15	H3	179.8°	180.0°
C12	C13	C18	C17	179.8°	179.4°
C13	C12	C11	C10	105.6°	107.5°
C13	C12	C11	H7	149.1°	145.0°
C13	C12	C10	H7	140.4°	145.1°
C13	C12	C10	N9	131.1°	145.1°
C12	C13	C14	H1	0.2°	0.0°
C12	C13	C18	H2	0.2°	0.1°
C13	C12	C11	H5	144.9°	145.0°
C13	C12	C11	H6	3.8°	0.0°
C13	C12	C10	H8	10.0°	0.0°
C13	C18	C17	H2	180.0°	179.4°
C18	C13	C12	C11	18.7°	8.6°
C18	C13	C12	C10	52.0°	60.0°
C18	C13	C14	H1	179.7°	180.0°
C13	C18	C17	H4	179.9°	179.4°
C18	C13	C12	H7	167.7°	154.2°
C11	C12	C10	H7	105.3°	107.4°
C12	C11	C10	H5	109.5°	107.5°
C12	C11	C10	H6	109.5°	107.5°
C11	C12	C10	N9	114.6°	107.4°
C12	C11	H5	H6	144.8°	145.7°
C11	C12	C10	H8	104.3°	107.5°
C12	C10	N9	H8	140.6°	145.7°
C12	C10	N9	C7	128.5°	154.9°
C12	C10	N9	H13	51.5°	25.0°
C11	C10	N9	H8	146.5°	145.7°
C11	C10	N9	C7	158.6°	136.4°
C10	C11	H5	H6	144.7°	145.7°
C11	C10	N9	H13	21.4°	43.6°
C10	N9	C7	H13	180.0°	179.9°
C10	N9	C7	C6	176.8°	180.0°
C10	N9	C7	O8	4.5°	0.1°
N9	C10	C11	H5	0.6°	0.0°
N9	C10	C11	H6	141.6°	145.0°
N9	C10	C12	H7	9.3°	0.0°
N9	C7	C6	N5	8.8°	0.4°
N9	C7	C6	O8	178.8°	180.0°
N9	C7	C6	C2	171.8°	179.9°
C7	N9	C10	H8	12.1°	9.2°
O4	N5	C6	C7	179.9°	179.8°
O4	N5	C6	C2	0.3°	0.1°
N5	O4	N3	C2	0.0°	0.4°
N5	C6	C7	C2	179.5°	179.6°
N5	C6	C7	O8	170.0°	179.6°
C6	N5	O4	N3	0.2°	0.2°
N5	C6	C2	N3	0.4°	0.3°
N5	C6	C2	N1	179.4°	179.7°
C7	C6	C2	N3	179.9°	180.0°
C7	C6	C2	N1	0.1°	0.1°
C6	C7	N9	H13	3.2°	0.0°
O8	C7	C6	C2	9.4°	0.0°
O8	C7	N9	H13	175.5°	180.0°
O4	N3	C2	C6	0.2°	0.4°
O4	N3	C2	N1	179.6°	179.6°
C6	C2	N3	N1	179.8°	179.9°
C6	C2	N1	H9	179.7°	0.1°
C6	C2	N1	H10	59.7°	180.0°
N3	C2	N1	H9	0.0°	180.0°
N3	C2	N1	H10	120.0°	0.0°
C2	N1	H9	H10	120.0°	179.9°
H1	C14	C15	H3	0.1°	0.2°
H2	C18	C17	H4	0.1°	0.0°
H5	C11	C12	H7	4.2°	0.0°
H5	C11	C10	H8	146.4°	145.0°
H6	C11	C12	H7	145.3°	145.0°
H6	C11	C10	H8	5.4°	0.0°
H7	C12	C10	H8	150.4°	145.1°
H8	C10	N9	H13	167.9°	170.7°

Release date:	2016-03-16
Definition date:	2015-03-18
Last modified:	2016-03-11
Release status:	REL
Processing site:	RCSB
Derived from:	4YQL