LXI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N5	C4	sing	1.37Å	1.30Å
N3	C4	sing	1.36Å	1.41Å
N3	C3	sing	1.35Å	1.41Å
C4	N4	doub	1.31Å	1.35Å
N4	C5	sing	1.34Å	1.34Å
C3	O1	doub	1.22Å	1.26Å
C3	C2	sing	1.41Å	1.34Å
C5	C2	doub	1.40Å	1.34Å	Aromatic
C5	N1	sing	1.37Å	1.32Å	Aromatic
C2	N2	sing	1.36Å	1.34Å	Aromatic
N8	C13	sing	1.39Å	1.33Å
N2	C1	doub	1.30Å	1.33Å	Aromatic
N1	C6	sing	1.47Å	1.47Å
N1	C1	sing	1.36Å	1.34Å	Aromatic
C6	O2	sing	1.44Å	1.47Å
C6	C7	sing	1.55Å	1.47Å
O2	C9	sing	1.44Å	1.47Å
O3	C7	sing	1.43Å	1.39Å
N7	C13	doub	1.31Å	1.34Å	Aromatic
N7	C12	sing	1.34Å	1.33Å	Aromatic
C13	N6	sing	1.36Å	1.35Å	Aromatic
C7	C8	sing	1.54Å	1.54Å
C9	C8	sing	1.54Å	1.58Å
C9	C10	sing	1.53Å	1.58Å
O4	C8	sing	1.43Å	1.43Å
C12	C11	doub	1.34Å	1.34Å	Aromatic
O5	C10	sing	1.43Å	1.47Å
O5	P1	sing	1.61Å	1.79Å
N6	C11	sing	1.38Å	1.35Å	Aromatic
N6	P1	sing	1.64Å	1.88Å
P1	S1	sing	2.12Å	1.99Å
P1	O6	doub	1.48Å	1.53Å
C1	H1	sing	1.08Å	1.08Å
N3	H2	sing	0.97Å	1.00Å
N5	H3	sing	0.97Å	1.00Å
N5	H4	sing	0.97Å	1.00Å
C6	H5	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
O3	H7	sing	0.97Å	0.95Å
C8	H8	sing	1.09Å	1.10Å
O4	H9	sing	0.97Å	0.95Å
C9	H10	sing	1.09Å	1.10Å
C10	H11	sing	1.09Å	1.10Å
C10	H12	sing	1.09Å	1.10Å
S1	H13	sing	1.34Å	1.30Å
C11	H14	sing	1.08Å	1.08Å
C12	H15	sing	1.08Å	1.08Å
N8	H16	sing	0.97Å	1.00Å
N8	H17	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N5	C4	N3	117.2°	119.0°
N5	C4	N4	121.1°	119.1°
C4	N5	H3	120.0°	120.0°
C4	N5	H4	120.0°	120.0°
C4	N3	C3	118.8°	120.3°
N3	C4	N4	121.7°	121.9°
C4	N3	H2	120.6°	119.9°
N3	C3	O1	122.2°	120.8°
N3	C3	C2	117.2°	118.3°
C3	N3	H2	120.6°	119.8°
C4	N4	C5	116.8°	121.2°
N4	C5	C2	124.1°	119.7°
N4	C5	N1	129.4°	134.2°
O1	C3	C2	120.5°	120.9°
C3	C2	C5	121.4°	118.6°
C3	C2	N2	129.4°	134.1°
C2	C5	N1	106.5°	106.1°
C5	C2	N2	109.2°	107.2°
C5	N1	C6	117.4°	126.2°
C5	N1	C1	109.1°	107.5°
C2	N2	C1	107.0°	109.4°
N8	C13	N7	122.6°	125.8°
N8	C13	N6	125.4°	125.8°
C13	N8	H16	109.5°	120.0°
C13	N8	H17	109.5°	120.0°
N2	C1	N1	108.2°	109.8°
N2	C1	H1	125.9°	125.1°
C6	N1	C1	133.5°	126.3°
N1	C6	O2	111.7°	110.4°
N1	C6	C7	111.8°	110.4°
N1	C6	H5	108.1°	110.3°
N1	C1	H1	125.9°	125.1°
O2	C6	C7	108.9°	104.8°
C6	O2	C9	111.6°	105.3°
O2	C6	H5	108.1°	110.4°
C6	C7	O3	102.6°	110.5°
C6	C7	C8	105.2°	104.0°
C7	C6	H5	108.1°	110.4°
C6	C7	H6	111.9°	110.5°
O2	C9	C8	101.4°	104.8°
O2	C9	C10	114.9°	110.3°
O2	C9	H10	108.7°	110.4°
O3	C7	C8	112.2°	110.5°
O3	C7	H6	113.3°	110.6°
C7	O3	H7	109.5°	114.0°
C13	N7	C12	106.1°	109.3°
N7	C13	N6	112.0°	108.4°
N7	C12	C11	108.0°	108.3°
N7	C12	H15	126.0°	125.8°
C13	N6	C11	103.1°	107.0°
C13	N6	P1	136.6°	126.5°
C7	C8	C9	107.5°	104.1°
C7	C8	O4	107.6°	110.5°
C8	C7	H6	111.0°	110.5°
C7	C8	H8	110.5°	110.6°
C8	C9	C10	116.8°	110.4°
C9	C8	O4	109.0°	110.6°
C9	C8	H8	110.0°	110.5°
C8	C9	H10	107.4°	110.4°
C9	C10	O5	113.2°	109.5°
C10	C9	H10	107.3°	110.4°
C9	C10	H11	108.5°	109.4°
C9	C10	H12	108.5°	109.5°
O4	C8	H8	112.1°	110.4°
C8	O4	H9	109.5°	114.0°
C12	C11	N6	110.8°	107.0°
C12	C11	H14	124.6°	126.5°
C11	C12	H15	126.0°	125.9°
C10	O5	P1	126.7°	123.0°
O5	C10	H11	108.5°	109.5°
O5	C10	H12	108.5°	109.5°
O5	P1	N6	122.4°	109.5°
O5	P1	S1	98.3°	109.5°
O5	P1	O6	91.0°	109.5°
C11	N6	P1	120.3°	126.5°
N6	C11	H14	124.6°	126.5°
N6	P1	S1	110.3°	109.5°
N6	P1	O6	129.9°	109.4°
S1	P1	O6	98.8°	109.5°
P1	S1	H13	102.0°	103.0°
H3	N5	H4	120.0°	120.0°
H11	C10	H12	109.5°	109.5°
H16	N8	H17	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N5	C4	N3	N4	179.0°	179.9°
N5	C4	N3	C3	179.6°	180.0°
N5	C4	N4	C5	179.3°	179.7°
N5	C4	N3	H2	0.4°	0.0°
C4	N5	H3	H4	180.0°	179.9°
C4	N3	C3	H2	180.0°	180.0°
N3	C4	N4	C5	1.7°	0.4°
C4	N3	C3	O1	179.8°	180.0°
C4	N3	C3	C2	0.6°	0.0°
N3	C4	N5	H3	179.0°	0.0°
N3	C4	N5	H4	0.9°	180.0°
C3	N3	C4	N4	0.6°	0.1°
N3	C3	O1	C2	179.2°	179.9°
N3	C3	C2	C5	0.7°	0.3°
N3	C3	C2	N2	179.7°	180.0°
C4	N4	C5	C2	1.7°	0.7°
C4	N4	C5	N1	178.3°	179.6°
N4	C4	N3	H2	179.4°	179.9°
N4	C4	N5	H3	0.0°	179.9°
N4	C4	N5	H4	180.0°	0.0°
N4	C5	C2	C3	0.5°	0.6°
N4	C5	C2	N1	180.0°	179.2°
N4	C5	C2	N2	179.2°	179.6°
N4	C5	N1	C6	2.0°	0.8°
N4	C5	N1	C1	179.4°	179.4°
O1	C3	C2	C5	179.9°	179.8°
O1	C3	C2	N2	0.5°	0.1°
O1	C3	N3	H2	0.1°	0.0°
C3	C2	C5	N2	179.7°	179.7°
C3	C2	C5	N1	179.5°	179.8°
C3	C2	N2	C1	179.7°	180.0°
C2	C3	N3	H2	179.3°	179.9°
C5	C2	N2	C1	0.7°	0.3°
C2	C5	N1	C6	178.0°	179.8°
C2	C5	N1	C1	0.6°	0.4°
N1	C5	C2	N2	0.8°	0.4°
C5	N1	C1	N2	0.2°	0.3°
C5	N1	C6	C1	176.6°	179.7°
C5	N1	C6	O2	167.1°	156.8°
C5	N1	C6	C7	70.6°	87.8°
C5	N1	C1	H1	179.8°	179.7°
C5	N1	C6	H5	48.3°	34.5°
C2	N2	C1	N1	0.3°	0.0°
C2	N2	C1	H1	179.7°	180.0°
N8	C13	N7	N6	179.6°	179.7°
N8	C13	N7	C12	179.8°	180.0°
N8	C13	N6	C11	179.9°	180.0°
N8	C13	N6	P1	2.4°	0.2°
C13	N8	H16	H17	120.0°	180.0°
N2	C1	N1	C6	177.1°	180.0°
N2	C1	N1	H1	180.0°	180.0°
N1	C6	O2	C7	124.0°	118.8°
N1	C6	O2	H5	118.8°	122.3°
N1	C6	C7	H5	118.9°	122.3°
N1	C6	O2	C9	111.3°	159.4°
N1	C6	C7	O3	115.6°	98.5°
N1	C6	C7	C8	126.8°	142.8°
C6	N1	C1	H1	2.9°	0.0°
N1	C6	C7	H6	6.2°	24.2°
C1	N1	C6	O2	9.5°	23.5°
C1	N1	C6	C7	112.8°	91.8°
C1	N1	C6	H5	128.4°	145.8°
O2	C6	C7	H5	117.2°	118.9°
O2	C6	C7	O3	120.4°	142.6°
O2	C6	C7	C8	2.9°	24.0°
C6	O2	C9	C8	21.6°	40.6°
C6	O2	C9	C10	105.3°	159.4°
O2	C6	C7	H6	117.7°	94.6°
C6	O2	C9	H10	134.5°	78.3°
C7	C6	O2	C9	12.7°	40.5°
C6	C7	O3	C8	112.5°	114.6°
C6	C7	O3	H6	120.9°	122.7°
C6	C7	C8	H6	121.2°	118.6°
C6	C7	C8	C9	16.2°	0.0°
C6	C7	C8	O4	101.1°	118.8°
C6	C7	O3	H7	180.0°	180.0°
C6	C7	C8	H8	136.2°	118.6°
O2	C9	C8	C7	22.8°	24.0°
O2	C9	C8	C10	125.6°	118.8°
O2	C9	C8	H10	113.9°	118.9°
O2	C9	C10	H10	121.0°	122.3°
O2	C9	C8	O4	93.6°	142.7°
O2	C9	C10	O5	2.2°	66.5°
C9	O2	C6	H5	129.9°	78.4°
O2	C9	C8	H8	143.1°	94.7°
O2	C9	C10	H11	122.8°	173.6°
O2	C9	C10	H12	118.4°	53.5°
O3	C7	C8	H6	127.9°	122.8°
O3	C7	C8	C9	127.0°	118.6°
O3	C7	C8	O4	9.7°	0.2°
O3	C7	C6	H5	3.2°	23.7°
O3	C7	C8	H8	113.0°	122.7°
C13	N7	C12	C11	0.1°	0.2°
N7	C13	N6	C11	0.3°	0.3°
N7	C13	N6	P1	177.9°	179.9°
C13	N7	C12	H15	179.9°	179.8°
N7	C13	N8	H16	0.0°	6.3°
N7	C13	N8	H17	120.0°	173.8°
C12	N7	C13	N6	0.2°	0.4°
N7	C12	C11	H15	180.0°	180.0°
N7	C12	C11	N6	0.1°	0.0°
N7	C12	C11	H14	179.9°	180.0°
C13	N6	C11	C12	0.2°	0.2°
C13	N6	P1	O5	33.3°	84.6°
C13	N6	C11	P1	178.2°	179.8°
C13	N6	P1	S1	147.8°	155.4°
C13	N6	P1	O6	90.7°	35.4°
C13	N6	C11	H14	179.8°	179.8°
N6	C13	N8	H16	179.6°	173.4°
N6	C13	N8	H17	59.6°	6.6°
C7	C8	C9	O4	116.4°	118.7°
C7	C8	C9	H8	120.3°	118.7°
C7	C8	C9	C10	102.8°	142.8°
C7	C8	O4	H8	121.7°	122.6°
C8	C7	C6	H5	114.3°	94.9°
C8	C7	O3	H7	67.6°	65.4°
C7	C8	O4	H9	180.0°	61.4°
C7	C8	C9	H10	136.7°	94.8°
C8	C9	C10	H10	120.5°	122.3°
C9	C8	O4	H8	122.0°	122.6°
C8	C9	C10	O5	120.7°	178.2°
C9	C8	C7	H6	105.1°	118.6°
C9	C8	O4	H9	63.7°	176.2°
C8	C9	C10	H11	118.7°	58.2°
C8	C9	C10	H12	0.1°	61.8°
C10	C9	C8	O4	140.8°	98.5°
C9	C10	O5	H11	120.5°	119.9°
C9	C10	O5	H12	120.6°	120.0°
C9	C10	O5	P1	149.2°	180.0°
C10	C9	C8	H8	17.6°	24.1°
C9	C10	H11	H12	118.3°	120.0°
O4	C8	C7	H6	137.6°	122.6°
O4	C8	C9	H10	20.3°	23.9°
C12	C11	N6	H14	180.0°	179.9°
C12	C11	N6	P1	178.4°	180.0°
C10	O5	P1	N6	178.4°	180.0°
C10	O5	P1	S1	57.9°	60.0°
C10	O5	P1	O6	41.1°	60.0°
O5	C10	C9	H10	118.7°	55.8°
O5	C10	H11	H12	118.3°	120.1°
O5	P1	N6	C11	149.3°	95.2°
O5	P1	N6	S1	114.6°	120.0°
O5	P1	N6	O6	123.9°	120.0°
O5	P1	S1	O6	92.3°	120.0°
P1	O5	C10	H11	90.2°	60.1°
P1	O5	C10	H12	28.7°	60.0°
O5	P1	S1	H13	92.3°	54.3°
C11	N6	P1	S1	34.8°	24.8°
C11	N6	P1	O6	86.7°	144.8°
N6	C11	C12	H15	179.9°	180.0°
N6	P1	S1	O6	138.6°	120.0°
N6	P1	S1	H13	138.6°	65.7°
P1	N6	C11	H14	1.6°	0.0°
O6	P1	S1	H13	0.0°	174.3°
H5	C6	C7	H6	125.1°	146.5°
H6	C7	O3	H7	59.1°	57.3°
H6	C7	C8	H8	14.9°	0.0°
H8	C8	O4	H9	58.3°	61.2°
H8	C8	C9	H10	103.0°	146.5°
H10	C9	C10	H11	1.8°	64.1°
H10	C9	C10	H12	120.7°	175.8°
H14	C11	C12	H15	0.1°	0.0°

Release date:	2023-03-15
Definition date:	2022-03-09
Last modified:	2023-03-10
Release status:	REL
Processing site:	RCSB
Derived from:	7U87