A1IVB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N3	C6	sing	1.39Å	1.34Å
N2	C6	doub	1.33Å	1.35Å	Aromatic
N2	C5	sing	1.32Å	1.34Å	Aromatic
C6	C7	sing	1.40Å	1.41Å	Aromatic
C5	N1	doub	1.32Å	1.34Å	Aromatic
C7	N4	sing	1.36Å	1.38Å	Aromatic
C7	C4	doub	1.40Å	1.38Å	Aromatic
N4	C8	doub	1.31Å	1.30Å	Aromatic
N1	C4	sing	1.33Å	1.34Å	Aromatic
C4	N	sing	1.38Å	1.38Å	Aromatic
C8	N	sing	1.37Å	1.37Å	Aromatic
C8	S	sing	1.76Å	1.74Å
C9	C10	sing	1.53Å	1.52Å
C9	S	sing	1.81Å	1.81Å
C11	C10	sing	1.53Å	1.52Å
C11	C12	sing	1.53Å	1.50Å
N	C3	sing	1.46Å	1.46Å
C3	O5	sing	1.44Å	1.42Å
C3	C13	sing	1.55Å	1.54Å
O5	C1	sing	1.44Å	1.44Å
O1	C2	sing	1.43Å	1.44Å
O1	P	sing	1.61Å	1.62Å
O4	P	doub	1.48Å	1.51Å
C13	O6	sing	1.43Å	1.42Å
C13	C	sing	1.55Å	1.53Å
C1	C2	sing	1.53Å	1.51Å
C1	C	sing	1.54Å	1.52Å
O2	P	sing	1.61Å	1.51Å
P	O3	sing	1.61Å	1.51Å
C	O	sing	1.43Å	1.42Å
N3	H8	sing	0.97Å	1.00Å
N3	H9	sing	0.97Å	1.00Å
C5	H7	sing	1.08Å	1.08Å
C10	H13	sing	1.09Å	1.10Å
C10	H12	sing	1.09Å	1.10Å
C13	H3	sing	1.09Å	1.10Å
C	H	sing	1.09Å	1.10Å
O	H4	sing	0.97Å	0.95Å
C1	H1	sing	1.09Å	1.10Å
C11	H14	sing	1.09Å	1.10Å
C11	H15	sing	1.09Å	1.10Å
C12	H16	sing	1.09Å	1.10Å
C12	H17	sing	1.09Å	1.10Å
C12	H18	sing	1.09Å	1.10Å
C2	H5	sing	1.09Å	1.10Å
C2	H6	sing	1.09Å	1.10Å
C3	H2	sing	1.09Å	1.10Å
C9	H10	sing	1.09Å	1.10Å
C9	H11	sing	1.09Å	1.10Å
O2	H20	sing	0.97Å	0.95Å
O3	H21	sing	0.97Å	0.95Å
O6	H19	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N3	C6	N2	118.7°	120.7°
N3	C6	C7	123.7°	120.7°
C6	N3	H8	109.5°	120.0°
C6	N3	H9	109.5°	120.0°
C6	N2	C5	118.9°	121.2°
N2	C6	C7	117.5°	118.5°
N2	C5	N1	128.7°	122.4°
N2	C5	H7	115.7°	118.7°
C6	C7	N4	131.9°	134.5°
C6	C7	C4	117.1°	118.1°
C5	N1	C4	111.1°	120.6°
N1	C5	H7	115.6°	118.8°
N4	C7	C4	111.1°	107.3°
C7	N4	C8	103.8°	109.4°
C7	C4	N1	126.7°	119.1°
C7	C4	N	105.6°	106.2°
N4	C8	N	114.5°	109.7°
N4	C8	S	123.7°	125.2°
N1	C4	N	127.6°	134.7°
C4	N	C8	105.1°	107.4°
C4	N	C3	124.3°	126.3°
N	C8	S	121.8°	125.1°
C8	N	C3	130.5°	126.3°
C8	S	C9	100.7°	100.0°
C10	C9	S	113.0°	109.5°
C9	C10	C11	111.9°	109.5°
C9	C10	H13	108.9°	109.5°
C9	C10	H12	108.9°	109.5°
C10	C9	H10	108.6°	109.5°
C10	C9	H11	108.6°	109.5°
S	C9	H10	108.6°	109.5°
S	C9	H11	108.6°	109.4°
C10	C11	C12	113.5°	109.5°
C11	C10	H13	108.9°	109.5°
C11	C10	H12	108.9°	109.5°
C10	C11	H14	108.4°	109.5°
C10	C11	H15	108.5°	109.5°
C12	C11	H14	108.5°	109.5°
C12	C11	H15	108.5°	109.5°
C11	C12	H16	109.5°	109.4°
C11	C12	H17	109.5°	109.5°
C11	C12	H18	109.5°	109.5°
N	C3	O5	110.3°	110.6°
N	C3	C13	114.6°	110.6°
N	C3	H2	108.2°	110.6°
O5	C3	C13	107.5°	103.4°
C3	O5	C1	108.6°	107.0°
O5	C3	H2	108.7°	110.6°
C3	C13	O6	108.2°	110.8°
C3	C13	C	102.6°	102.1°
C3	C13	H3	110.7°	111.0°
C13	C3	H2	107.2°	110.7°
O5	C1	C2	110.8°	109.9°
O5	C1	C	103.4°	107.3°
O5	C1	H1	109.7°	110.0°
C2	O1	P	119.1°	123.0°
O1	C2	C1	107.8°	109.5°
O1	C2	H5	109.9°	109.5°
O1	C2	H6	109.9°	109.5°
O1	P	O4	101.7°	109.5°
O1	P	O2	107.5°	109.5°
O1	P	O3	109.2°	109.4°
O4	P	O2	114.5°	109.5°
O4	P	O3	112.2°	109.5°
O6	C13	C	111.6°	110.9°
O6	C13	H3	112.4°	110.8°
C13	O6	H19	109.5°	113.9°
C13	C	C1	102.0°	104.2°
C13	C	O	111.3°	110.5°
C	C13	H3	110.8°	110.9°
C13	C	H	110.5°	110.5°
C2	C1	C	115.2°	109.9°
C2	C1	H1	108.8°	109.9°
C1	C2	H5	109.9°	109.4°
C1	C2	H6	109.9°	109.5°
C1	C	O	109.9°	110.5°
C1	C	H	110.7°	110.6°
C	C1	H1	108.7°	109.8°
O2	P	O3	111.1°	109.5°
P	O2	H20	109.5°	114.0°
P	O3	H21	109.5°	114.0°
O	C	H	112.1°	110.5°
C	O	H4	109.5°	114.1°
H8	N3	H9	109.5°	120.0°
H13	C10	H12	109.5°	109.5°
H14	C11	H15	109.5°	109.5°
H16	C12	H17	109.5°	109.5°
H16	C12	H18	109.5°	109.4°
H17	C12	H18	109.5°	109.5°
H5	C2	H6	109.4°	109.5°
H10	C9	H11	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N3	C6	N2	C7	177.3°	180.0°
N3	C6	N2	C5	176.3°	179.9°
N3	C6	C7	N4	2.0°	0.0°
N3	C6	C7	C4	176.8°	179.9°
C6	N3	H8	H9	120.0°	180.0°
C6	N2	C5	N1	1.3°	0.1°
N2	C6	C7	N4	179.1°	180.0°
N2	C6	C7	C4	0.3°	0.1°
N2	C6	N3	H8	0.0°	180.0°
N2	C6	N3	H9	120.0°	0.0°
C6	N2	C5	H7	178.7°	180.0°
C5	N2	C6	C7	1.0°	0.1°
N2	C5	N1	H7	180.0°	180.0°
N2	C5	N1	C4	0.7°	0.1°
C6	C7	N4	C4	178.9°	179.9°
C6	C7	N4	C8	179.9°	180.0°
C6	C7	C4	N1	0.3°	0.0°
C6	C7	C4	N	179.9°	180.0°
C7	C6	N3	H8	177.1°	0.0°
C7	C6	N3	H9	62.9°	180.0°
C5	N1	C4	C7	0.1°	0.0°
C5	N1	C4	N	179.9°	180.0°
N4	C7	C4	N1	178.8°	180.0°
N4	C7	C4	N	1.1°	0.1°
C7	N4	C8	N	0.7°	0.0°
C7	N4	C8	S	178.8°	179.9°
C4	C7	N4	C8	1.1°	0.0°
C7	C4	N1	N	179.8°	179.9°
C7	C4	N	C8	0.6°	0.1°
C7	C4	N	C3	178.1°	180.0°
N4	C8	N	C4	0.0°	0.1°
N4	C8	N	S	179.5°	179.9°
N4	C8	S	C9	8.7°	0.1°
N4	C8	N	C3	177.2°	180.0°
N1	C4	N	C8	179.2°	180.0°
N1	C4	N	C3	1.8°	0.0°
C4	N1	C5	H7	179.3°	180.0°
C4	N	C8	C3	177.2°	180.0°
C4	N	C8	S	179.5°	180.0°
C4	N	C3	O5	145.7°	136.5°
C4	N	C3	C13	92.7°	109.5°
C4	N	C3	H2	26.9°	13.6°
N	C8	S	C9	171.8°	180.0°
C8	N	C3	O5	37.5°	43.5°
C8	N	C3	C13	84.0°	70.5°
C8	N	C3	H2	156.3°	166.5°
C8	S	C9	C10	87.5°	180.0°
S	C8	N	C3	3.3°	0.1°
C8	S	C9	H10	151.9°	60.0°
C8	S	C9	H11	33.0°	60.0°
C10	C9	S	H10	120.5°	120.0°
C10	C9	S	H11	120.5°	120.0°
C9	C10	C11	H13	120.4°	120.0°
C9	C10	C11	H12	120.4°	120.0°
C9	C10	C11	C12	134.1°	180.0°
C9	C10	H13	H12	118.9°	120.0°
C9	C10	C11	H14	105.2°	60.0°
C9	C10	C11	H15	13.5°	60.0°
C10	C9	H10	H11	118.4°	120.0°
S	C9	C10	C11	173.0°	180.0°
S	C9	C10	H13	66.7°	60.0°
S	C9	C10	H12	52.6°	60.0°
S	C9	H10	H11	118.4°	120.0°
C10	C11	C12	H14	120.6°	120.0°
C10	C11	C12	H15	120.6°	120.0°
C11	C10	H13	H12	118.9°	120.0°
C10	C11	H14	H15	118.2°	120.0°
C10	C11	C12	H16	180.0°	180.0°
C10	C11	C12	H17	60.0°	60.0°
C10	C11	C12	H18	60.0°	60.0°
C11	C10	C9	H10	66.5°	60.0°
C11	C10	C9	H11	52.4°	60.0°
C12	C11	C10	H13	13.7°	60.0°
C12	C11	C10	H12	105.5°	60.0°
C12	C11	H14	H15	118.2°	120.0°
C11	C12	H16	H17	120.0°	120.0°
C11	C12	H16	H18	120.0°	120.0°
C11	C12	H17	H18	120.0°	120.0°
N	C3	O5	C13	125.7°	118.5°
N	C3	O5	H2	118.5°	122.9°
N	C3	C13	H2	120.2°	123.0°
N	C3	O5	C1	139.0°	158.5°
N	C3	C13	O6	131.1°	86.3°
N	C3	C13	C	110.9°	155.5°
N	C3	C13	H3	7.4°	37.3°
O5	C3	C13	H2	116.8°	118.6°
O5	C3	C13	O6	105.9°	155.2°
O5	C3	C13	C	12.2°	37.0°
C3	O5	C1	C2	157.7°	146.0°
C3	O5	C1	C	33.7°	26.5°
O5	C3	C13	H3	130.5°	81.2°
C3	O5	C1	H1	82.1°	92.9°
C13	C3	O5	C1	13.4°	40.0°
C3	C13	O6	C	112.1°	112.7°
C3	C13	O6	H3	122.6°	123.7°
C3	C13	C	H3	118.2°	118.3°
C3	C13	C	C1	31.3°	20.9°
C3	C13	C	O	148.4°	97.8°
C3	C13	C	H	86.4°	139.7°
C3	C13	O6	H19	180.0°	174.2°
O5	C1	C2	O1	66.6°	67.2°
O5	C1	C	C13	40.0°	2.0°
O5	C1	C2	C	116.9°	117.9°
O5	C1	C2	H1	120.7°	121.1°
O5	C1	C	H1	116.6°	119.5°
O5	C1	C	O	158.1°	120.7°
O5	C1	C	H	77.5°	116.7°
O5	C1	C2	H5	53.1°	172.8°
O5	C1	C2	H6	173.6°	52.9°
C1	O5	C3	H2	102.5°	78.6°
C2	O1	P	O4	168.8°	54.9°
O1	C2	C1	H5	119.8°	120.0°
O1	C2	C1	H6	119.8°	120.1°
O1	C2	C1	C	176.5°	174.9°
C2	O1	P	O2	70.6°	175.0°
C2	O1	P	O3	50.1°	65.1°
O1	C2	C1	H1	54.1°	53.9°
O1	C2	H5	H6	120.7°	120.1°
O1	P	O4	O2	115.5°	120.0°
O1	P	O4	O3	116.5°	120.0°
P	O1	C2	C1	139.8°	180.0°
O1	P	O2	O3	119.4°	119.9°
P	O1	C2	H5	100.4°	60.1°
P	O1	C2	H6	20.0°	59.9°
O1	P	O2	H20	112.2°	180.0°
O1	P	O3	H21	112.0°	60.0°
O4	P	O2	O3	128.5°	120.0°
O4	P	O2	H20	0.0°	60.0°
O4	P	O3	H21	0.0°	180.0°
O6	C13	C	H3	126.2°	123.6°
O6	C13	C	C1	84.3°	139.0°
O6	C13	C	O	32.8°	20.3°
O6	C13	C	H	158.0°	102.2°
O6	C13	C3	H2	10.9°	36.7°
C13	C	C1	C2	161.0°	121.4°
C13	C	C1	O	118.1°	118.7°
C13	C	C1	H	117.5°	118.7°
C13	C	O	H	124.3°	122.5°
C13	C	O	H4	180.0°	61.4°
C13	C	C1	H1	76.5°	117.5°
C	C13	C3	H2	129.0°	81.5°
C	C13	O6	H19	67.9°	61.5°
C2	C1	C	H1	122.4°	121.0°
C2	C1	C	O	80.9°	119.9°
C2	C1	C	H	43.5°	2.8°
C1	C2	H5	H6	120.8°	120.0°
C1	C	O	H	123.5°	122.7°
C1	C	C13	H3	149.5°	97.3°
C1	C	O	H4	67.8°	176.2°
C	C1	C2	H5	63.8°	55.0°
C	C1	C2	H6	56.7°	65.0°
O2	P	O3	H21	129.7°	60.0°
O3	P	O2	H20	128.5°	60.0°
O	C	C13	H3	93.4°	144.0°
O	C	C1	H1	41.6°	1.2°
H13	C10	C11	H14	134.4°	60.0°
H13	C10	C11	H15	106.8°	180.0°
H13	C10	C9	H10	53.8°	180.0°
H13	C10	C9	H11	172.8°	60.0°
H12	C10	C11	H14	15.1°	180.0°
H12	C10	C11	H15	133.9°	60.0°
H12	C10	C9	H10	173.1°	60.0°
H12	C10	C9	H11	68.0°	180.0°
H3	C13	C	H	31.8°	21.4°
H3	C13	C3	H2	112.7°	160.2°
H3	C13	O6	H19	57.4°	62.1°
H	C	O	H4	55.7°	61.1°
H	C	C1	H1	165.9°	123.8°
H1	C1	C2	H5	173.8°	66.0°
H1	C1	C2	H6	65.7°	174.0°
H14	C11	C12	H16	59.4°	60.0°
H14	C11	C12	H17	179.4°	180.0°
H14	C11	C12	H18	60.6°	60.0°
H15	C11	C12	H16	59.4°	60.1°
H15	C11	C12	H17	60.6°	60.0°
H15	C11	C12	H18	179.4°	180.0°
H16	C12	H17	H18	120.0°	120.0°

Release date:	2025-05-28
Definition date:	2024-11-28
Last modified:	2025-05-23
Release status:	REL
Processing site:	PDBE
Derived from:	9HJ4