OC0

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C9	doub	1.22Å	1.22Å
O3	C9	sing	1.35Å	1.23Å
C9	C8	sing	1.47Å	1.43Å
C8	C7	doub	1.37Å	1.35Å	Aromatic
C8	N6	sing	1.34Å	1.35Å	Aromatic
O5	B1	sing	1.37Å	1.53Å
C7	N5	sing	1.35Å	1.33Å	Aromatic
N6	N7	doub	1.29Å	1.31Å	Aromatic
B1	O6	sing	1.37Å	1.48Å
B1	C5	sing	1.60Å	1.69Å
N5	N7	sing	1.40Å	1.35Å	Aromatic
N5	C6	sing	1.46Å	1.46Å
C5	C6	sing	1.53Å	1.55Å
C5	N4	sing	1.47Å	1.47Å
N1	C1	sing	1.39Å	1.34Å
N4	C4	sing	1.35Å	1.35Å
S2	C1	sing	1.76Å	1.74Å	Aromatic
S2	C2	sing	1.76Å	1.75Å	Aromatic
C1	N2	doub	1.30Å	1.31Å	Aromatic
N2	N3	sing	1.38Å	1.39Å	Aromatic
C2	N3	doub	1.30Å	1.30Å	Aromatic
C2	S1	sing	1.76Å	1.76Å
S1	C3	sing	1.81Å	1.81Å
C4	O1	doub	1.21Å	1.23Å
C4	C3	sing	1.51Å	1.51Å
N1	H1	sing	0.97Å	1.00Å
N1	H2	sing	0.97Å	1.00Å
C3	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
N4	H5	sing	0.97Å	1.00Å
C5	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C6	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.08Å	1.08Å
O3	H10	sing	0.97Å	0.95Å
O5	H11	sing	0.97Å	0.95Å
O6	H12	sing	0.97Å	0.95Å
B1	O4	sing	1.37Å	1.51Å
O4	H14	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C9	O3	124.1°	120.0°
O2	C9	C8	115.6°	120.0°
O3	C9	C8	120.0°	120.0°
C9	O3	H10	109.5°	117.0°
C9	C8	C7	126.1°	125.8°
C9	C8	N6	125.2°	125.8°
C7	C8	N6	108.4°	108.4°
C8	C7	N5	105.7°	106.9°
C8	C7	H9	127.2°	126.5°
C8	N6	N7	108.2°	109.5°
O5	B1	O6	116.9°	109.5°
O5	B1	C5	118.0°	109.5°
B1	O5	H11	109.5°	114.0°
O5	B1	O4	107.7°	109.5°
C7	N5	N7	110.2°	106.8°
C7	N5	C6	128.2°	126.6°
N5	C7	H9	127.2°	126.6°
N6	N7	N5	107.4°	108.4°
O6	B1	C5	105.7°	109.5°
B1	O6	H12	109.5°	114.0°
O6	B1	O4	99.4°	109.5°
B1	C5	C6	120.7°	109.5°
B1	C5	N4	109.3°	109.5°
B1	C5	H6	104.2°	109.4°
C5	B1	O4	107.2°	109.5°
N7	N5	C6	121.0°	126.6°
N5	C6	C5	109.5°	109.5°
N5	C6	H7	109.5°	109.5°
N5	C6	H8	109.5°	109.5°
C6	C5	N4	109.6°	109.5°
C6	C5	H6	105.5°	109.5°
C5	C6	H7	109.5°	109.5°
C5	C6	H8	109.5°	109.4°
C5	N4	C4	122.2°	120.0°
C5	N4	H5	118.9°	120.0°
N4	C5	H6	106.4°	109.5°
N1	C1	S2	123.0°	125.4°
N1	C1	N2	124.7°	125.4°
C1	N1	H1	109.5°	120.0°
C1	N1	H2	109.5°	120.0°
N4	C4	O1	121.7°	120.0°
N4	C4	C3	120.1°	120.0°
C4	N4	H5	118.9°	120.1°
C1	S2	C2	88.5°	90.4°
S2	C1	N2	112.2°	109.2°
S2	C2	N3	112.5°	109.1°
S2	C2	S1	123.3°	125.4°
C1	N2	N3	113.4°	115.6°
N2	N3	C2	113.4°	115.6°
N3	C2	S1	124.2°	125.5°
C2	S1	C3	96.6°	103.0°
S1	C3	C4	118.6°	109.5°
S1	C3	H3	107.2°	109.4°
S1	C3	H4	107.2°	109.4°
O1	C4	C3	118.2°	120.0°
C4	C3	H3	107.2°	109.5°
C4	C3	H4	107.1°	109.5°
H1	N1	H2	109.5°	120.1°
H3	C3	H4	109.4°	109.5°
H7	C6	H8	109.5°	109.5°
B1	O4	H14	109.5°	114.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C9	O3	C8	174.1°	179.9°
O2	C9	C8	C7	0.8°	0.0°
O2	C9	C8	N6	173.6°	180.0°
O2	C9	O3	H10	0.0°	0.0°
O3	C9	C8	C7	173.8°	180.0°
O3	C9	C8	N6	0.9°	0.0°
C9	C8	C7	N6	173.9°	180.0°
C9	C8	C7	N5	172.6°	180.0°
C9	C8	N6	N7	171.0°	180.0°
C9	C8	C7	H9	7.4°	0.1°
C8	C9	O3	H10	174.1°	180.0°
C8	C7	N5	H9	180.0°	179.9°
C7	C8	N6	N7	3.0°	0.0°
C8	C7	N5	N7	0.9°	0.0°
C8	C7	N5	C6	171.8°	179.7°
N6	C8	C7	N5	1.2°	0.0°
C8	N6	N7	N5	3.5°	0.0°
N6	C8	C7	H9	178.7°	179.9°
O5	B1	O6	C5	133.5°	120.0°
O5	B1	O6	O4	115.5°	120.0°
O5	B1	C5	O4	121.7°	120.0°
O5	B1	C5	C6	71.6°	64.5°
O5	B1	C5	N4	56.9°	175.5°
O5	B1	C5	H6	170.3°	55.5°
O5	B1	O6	H12	180.0°	60.0°
O5	B1	O4	H14	180.0°	180.0°
C7	N5	N7	N6	2.8°	0.0°
C7	N5	N7	C6	171.6°	179.7°
C7	N5	C6	C5	94.0°	124.5°
C7	N5	C6	H7	146.0°	4.5°
C7	N5	C6	H8	26.0°	115.5°
N6	N7	N5	C6	174.4°	179.8°
O6	B1	C5	O4	105.4°	120.0°
O6	B1	C5	C6	155.5°	55.5°
O6	B1	C5	N4	76.0°	64.6°
O6	B1	C5	H6	37.4°	175.5°
O6	B1	O5	H11	180.0°	54.2°
O6	B1	O4	H14	57.7°	60.0°
B1	C5	C6	N5	40.9°	176.4°
B1	C5	C6	N4	128.4°	120.0°
B1	C5	C6	H6	117.5°	120.0°
B1	C5	N4	H6	112.0°	120.0°
B1	C5	N4	C4	150.8°	105.0°
B1	C5	N4	H5	29.2°	75.0°
B1	C5	C6	H7	160.9°	63.6°
B1	C5	C6	H8	79.2°	56.4°
C5	B1	O5	H11	52.2°	65.8°
C5	B1	O6	H12	46.5°	180.0°
C5	B1	O4	H14	52.1°	60.0°
N7	N5	C6	C5	76.0°	55.8°
N7	N5	C6	H7	44.0°	175.8°
N7	N5	C6	H8	164.0°	64.2°
N7	N5	C7	H9	179.1°	179.9°
N5	C6	C5	H7	120.0°	120.0°
N5	C6	C5	H8	120.0°	120.0°
N5	C6	C5	N4	87.5°	63.6°
N5	C6	C5	H6	158.3°	56.4°
N5	C6	H7	H8	120.0°	120.0°
C6	N5	C7	H9	8.3°	0.3°
C6	C5	N4	H6	113.6°	120.0°
C6	C5	N4	C4	74.8°	135.0°
C6	C5	N4	H5	105.2°	45.0°
C5	C6	H7	H8	120.0°	120.0°
C6	C5	B1	O4	50.1°	175.4°
C5	N4	C4	H5	180.0°	180.0°
C5	N4	C4	O1	6.4°	0.0°
C5	N4	C4	C3	174.8°	180.0°
N4	C5	C6	H7	32.5°	56.4°
N4	C5	C6	H8	152.5°	176.4°
N4	C5	B1	O4	178.6°	55.4°
N1	C1	S2	N2	178.5°	179.7°
N1	C1	S2	C2	179.8°	180.0°
N1	C1	N2	N3	179.5°	180.0°
C1	N1	H1	H2	120.0°	179.7°
N4	C4	C3	S1	10.2°	180.0°
N4	C4	O1	C3	178.8°	180.0°
N4	C4	C3	H3	111.1°	60.0°
N4	C4	C3	H4	131.5°	60.0°
C4	N4	C5	H6	38.8°	15.0°
S2	C1	N2	N3	1.1°	0.3°
C1	S2	C2	N3	1.9°	0.3°
C1	S2	C2	S1	177.5°	179.9°
S2	C1	N1	H1	0.0°	179.7°
S2	C1	N1	H2	120.0°	0.6°
C2	S2	C1	N2	1.7°	0.3°
S2	C2	N3	N2	1.7°	0.2°
S2	C2	N3	S1	179.4°	179.7°
S2	C2	S1	C3	172.0°	179.7°
C1	N2	N3	C2	0.4°	0.0°
N2	C1	N1	H1	178.3°	0.1°
N2	C1	N1	H2	61.7°	179.7°
N2	N3	C2	S1	177.7°	180.0°
N3	C2	S1	C3	8.6°	0.0°
C2	S1	C3	C4	67.9°	180.0°
C2	S1	C3	H3	170.8°	60.0°
C2	S1	C3	H4	53.4°	60.0°
S1	C3	C4	O1	168.7°	0.0°
S1	C3	C4	H3	121.3°	120.0°
S1	C3	C4	H4	121.3°	120.0°
S1	C3	H3	H4	115.9°	119.9°
O1	C4	C3	H3	70.0°	120.0°
O1	C4	C3	H4	47.3°	120.0°
O1	C4	N4	H5	173.6°	180.0°
C4	C3	H3	H4	115.9°	120.1°
C3	C4	N4	H5	5.2°	0.0°
H5	N4	C5	H6	141.2°	165.0°
H6	C5	C6	H7	81.7°	176.4°
H6	C5	C6	H8	38.3°	63.6°
H6	C5	B1	O4	68.0°	64.6°
H11	O5	B1	O4	69.2°	174.1°
H12	O6	B1	O4	64.6°	60.0°

Release date:	2022-12-14
Definition date:	2022-04-27
Last modified:	2024-09-27
Release status:	REL
Processing site:	RCSB
Derived from:	7UTB