R4O

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C9	C8	sing	1.51Å	1.47Å
C8	N3	doub	1.32Å	1.35Å	Aromatic
C8	N2	sing	1.32Å	1.32Å	Aromatic
N3	C10	sing	1.33Å	1.35Å	Aromatic
N2	C7	doub	1.33Å	1.32Å	Aromatic
C10	O5	sing	1.35Å	1.37Å
C10	N4	doub	1.33Å	1.35Å	Aromatic
O5	C11	sing	1.43Å	1.42Å
C7	N4	sing	1.33Å	1.35Å	Aromatic
C7	N1	sing	1.39Å	1.33Å
N1	C6	sing	1.35Å	1.32Å
O4	C6	doub	1.22Å	1.22Å
C6	N	sing	1.35Å	1.30Å
C3	C4	doub	1.34Å	1.39Å	Aromatic
C3	S	sing	1.71Å	1.73Å	Aromatic
C4	C5	sing	1.37Å	1.39Å	Aromatic
N	S1	sing	1.66Å	1.55Å
O2	S1	doub	1.42Å	1.42Å
C5	S1	sing	1.76Å	1.66Å
C5	C2	doub	1.37Å	1.49Å	Aromatic
S1	O3	doub	1.42Å	1.42Å
S	C2	sing	1.76Å	1.73Å	Aromatic
C2	C1	sing	1.46Å	1.51Å
O	C1	sing	1.35Å	1.46Å
O	C	sing	1.45Å	1.44Å
C1	O1	doub	1.22Å	1.22Å
C	H1	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.08Å	1.08Å
N	H5	sing	0.97Å	1.00Å
C11	H6	sing	1.09Å	1.10Å
C11	H7	sing	1.09Å	1.10Å
C11	H8	sing	1.09Å	1.10Å
C4	H9	sing	1.08Å	1.08Å
C9	H10	sing	1.09Å	1.10Å
C9	H11	sing	1.09Å	1.10Å
C9	H12	sing	1.09Å	1.10Å
N1	H13	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C9	C8	N3	124.6°	119.9°
C9	C8	N2	113.3°	119.9°
C8	C9	H10	109.5°	109.5°
C8	C9	H11	109.5°	109.4°
C8	C9	H12	109.5°	109.5°
N3	C8	N2	122.1°	120.1°
C8	N3	C10	118.1°	120.1°
C8	N2	C7	119.7°	120.1°
N3	C10	O5	120.6°	120.0°
N3	C10	N4	120.3°	119.9°
N2	C7	N4	120.8°	119.9°
N2	C7	N1	115.4°	120.0°
O5	C10	N4	119.1°	120.0°
C10	O5	C11	117.6°	117.0°
C10	N4	C7	119.0°	119.8°
O5	C11	H6	109.5°	109.4°
O5	C11	H7	109.5°	109.5°
O5	C11	H8	109.4°	109.5°
N4	C7	N1	123.8°	120.0°
C7	N1	C6	116.1°	120.0°
C7	N1	H13	121.9°	120.0°
N1	C6	O4	125.2°	120.0°
N1	C6	N	110.5°	120.0°
C6	N1	H13	121.9°	120.0°
O4	C6	N	124.2°	120.0°
C6	N	S1	126.4°	120.0°
C6	N	H5	116.8°	120.0°
C4	C3	S	108.1°	110.9°
C3	C4	C5	114.5°	115.1°
C4	C3	H4	125.9°	124.5°
C3	C4	H9	122.7°	122.4°
C3	S	C2	98.3°	91.6°
S	C3	H4	126.0°	124.5°
C4	C5	S1	119.6°	123.3°
C4	C5	C2	115.6°	113.4°
C5	C4	H9	122.7°	122.5°
N	S1	O2	105.3°	106.4°
N	S1	C5	108.9°	107.2°
N	S1	O3	110.9°	106.4°
S1	N	H5	116.8°	120.0°
O2	S1	C5	112.1°	106.4°
O2	S1	O3	111.0°	123.2°
S1	C5	C2	124.8°	123.3°
C5	S1	O3	108.5°	106.4°
C5	C2	S	103.4°	109.0°
C5	C2	C1	129.9°	125.5°
S	C2	C1	126.3°	125.4°
C2	C1	O	115.8°	120.0°
C2	C1	O1	124.5°	120.0°
C1	O	C	138.9°	117.0°
O	C1	O1	119.2°	120.0°
O	C	H1	109.5°	109.5°
O	C	H2	109.5°	109.5°
O	C	H3	109.5°	109.5°
H1	C	H2	109.5°	109.4°
H1	C	H3	109.5°	109.5°
H2	C	H3	109.5°	109.5°
H6	C11	H7	109.4°	109.4°
H6	C11	H8	109.5°	109.5°
H7	C11	H8	109.5°	109.5°
H10	C9	H11	109.4°	109.4°
H10	C9	H12	109.5°	109.5°
H11	C9	H12	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C9	C8	N3	N2	179.9°	180.0°
C9	C8	N3	C10	179.5°	180.0°
C9	C8	N2	C7	179.3°	179.7°
C8	C9	H10	H11	120.0°	119.9°
C8	C9	H10	H12	120.0°	120.0°
C8	C9	H11	H12	120.0°	120.0°
N3	C8	N2	C7	0.6°	0.3°
C8	N3	C10	O5	179.9°	180.0°
C8	N3	C10	N4	0.3°	0.3°
N3	C8	C9	H10	0.0°	90.0°
N3	C8	C9	H11	120.0°	150.0°
N3	C8	C9	H12	120.0°	30.0°
N2	C8	N3	C10	0.4°	0.0°
C8	N2	C7	N4	0.7°	0.3°
C8	N2	C7	N1	179.8°	179.7°
N2	C8	C9	H10	179.9°	90.0°
N2	C8	C9	H11	60.1°	30.0°
N2	C8	C9	H12	59.9°	150.0°
N3	C10	O5	N4	179.8°	179.7°
N3	C10	O5	C11	156.0°	174.6°
N3	C10	N4	C7	0.4°	0.3°
N2	C7	N4	C10	0.6°	0.0°
N2	C7	N4	N1	179.4°	180.0°
N2	C7	N1	C6	75.6°	174.6°
N2	C7	N1	H13	104.4°	5.4°
O5	C10	N4	C7	179.8°	180.0°
C10	O5	C11	H6	180.0°	175.0°
C10	O5	C11	H7	60.0°	55.1°
C10	O5	C11	H8	60.0°	64.9°
N4	C10	O5	C11	24.1°	5.1°
C10	N4	C7	N1	180.0°	180.0°
O5	C11	H6	H7	120.0°	120.0°
O5	C11	H6	H8	120.0°	120.0°
O5	C11	H7	H8	120.0°	120.1°
N4	C7	N1	C6	103.9°	5.4°
N4	C7	N1	H13	76.1°	174.6°
C7	N1	C6	H13	180.0°	180.0°
C7	N1	C6	O4	61.0°	5.0°
C7	N1	C6	N	116.8°	175.0°
N1	C6	O4	N	177.5°	180.0°
N1	C6	N	S1	169.9°	175.0°
N1	C6	N	H5	10.1°	4.9°
O4	C6	N	S1	12.4°	5.0°
O4	C6	N	H5	167.7°	175.1°
O4	C6	N1	H13	119.0°	175.0°
C6	N	S1	H5	180.0°	179.9°
C6	N	S1	O2	37.8°	178.7°
C6	N	S1	C5	82.7°	65.2°
C6	N	S1	O3	157.9°	48.4°
N	C6	N1	H13	63.2°	5.0°
C4	C3	S	H4	180.0°	180.0°
C3	C4	C5	H9	180.0°	179.9°
C3	C4	C5	S1	179.5°	180.0°
C3	C4	C5	C2	2.9°	0.0°
C4	C3	S	C2	0.1°	0.0°
S	C3	C4	C5	1.6°	0.0°
C3	S	C2	C5	1.5°	0.0°
C3	S	C2	C1	174.7°	180.0°
S	C3	C4	H9	178.4°	180.0°
C4	C5	S1	N	4.1°	116.4°
C4	C5	S1	O2	112.0°	130.1°
C4	C5	S1	C2	176.3°	180.0°
C4	C5	S1	O3	124.9°	2.9°
C4	C5	C2	S	2.7°	0.0°
C4	C5	C2	C1	175.6°	180.0°
C5	C4	C3	H4	178.4°	180.0°
N	S1	O2	C5	118.3°	114.1°
N	S1	O2	O3	120.0°	123.0°
N	S1	C5	O3	120.8°	113.5°
N	S1	C5	C2	172.1°	63.6°
O2	S1	C5	O3	123.0°	132.9°
O2	S1	C5	C2	71.7°	49.9°
O2	S1	N	H5	142.2°	1.4°
S1	C5	C2	S	179.1°	180.0°
S1	C5	C2	C1	8.0°	0.0°
C5	S1	N	H5	97.4°	114.9°
S1	C5	C4	H9	0.5°	0.1°
C2	C5	S1	O3	51.4°	177.2°
C5	C2	S	C1	173.2°	180.0°
C5	C2	C1	O	22.2°	174.2°
C5	C2	C1	O1	166.1°	5.8°
C2	C5	C4	H9	177.1°	180.0°
O3	S1	N	H5	22.0°	131.6°
S	C2	C1	O	149.2°	5.8°
S	C2	C1	O1	22.5°	174.2°
C2	S	C3	H4	179.9°	180.0°
C2	C1	O	O1	172.2°	180.0°
C2	C1	O	C	122.7°	174.9°
C1	O	C	H1	180.0°	55.0°
C1	O	C	H2	60.0°	175.0°
C1	O	C	H3	60.0°	65.0°
C	O	C1	O1	65.1°	5.1°
O	C	H1	H2	120.0°	120.0°
O	C	H1	H3	120.0°	120.0°
O	C	H2	H3	120.0°	120.0°
H1	C	H2	H3	120.0°	120.0°
H4	C3	C4	H9	1.6°	0.0°
H6	C11	H7	H8	120.0°	120.0°
H10	C9	H11	H12	120.0°	120.0°

Release date:	2023-08-02
Definition date:	2023-03-31
Last modified:	2023-07-28
Release status:	REL
Processing site:	PDBJ
Derived from:	8IVH