M3Y

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	C	sing	1.38Å	1.34Å
N1	C	doub	1.32Å	1.33Å	Aromatic
N1	C1	sing	1.34Å	1.36Å	Aromatic
C	N5	sing	1.36Å	1.37Å	Aromatic
O2	C8	doub	1.22Å	1.22Å
C1	N2	sing	1.39Å	1.36Å
C1	N4	doub	1.31Å	1.32Å	Aromatic
N5	C8	sing	1.35Å	1.42Å
N5	N4	sing	1.40Å	1.37Å	Aromatic
N2	C2	sing	1.40Å	1.43Å
C8	N6	sing	1.35Å	1.37Å
C10	C11	doub	1.38Å	1.39Å	Aromatic
C10	C9	sing	1.39Å	1.39Å	Aromatic
C3	C2	doub	1.39Å	1.40Å	Aromatic
C3	C4	sing	1.38Å	1.39Å	Aromatic
C11	C12	sing	1.38Å	1.38Å	Aromatic
C2	C7	sing	1.39Å	1.40Å	Aromatic
N6	C9	sing	1.40Å	1.42Å
C4	C5	doub	1.38Å	1.38Å	Aromatic
C9	C14	doub	1.39Å	1.39Å	Aromatic
C7	C6	doub	1.38Å	1.39Å	Aromatic
O1	S	doub	1.42Å	1.44Å
C12	C13	doub	1.38Å	1.38Å	Aromatic
C5	C6	sing	1.38Å	1.38Å	Aromatic
C5	S	sing	1.76Å	1.78Å
C14	C13	sing	1.38Å	1.39Å	Aromatic
S	O	doub	1.42Å	1.43Å
S	N3	sing	1.66Å	1.60Å
C4	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.08Å	1.08Å
N2	H4	sing	0.97Å	1.00Å
C10	H5	sing	1.08Å	1.08Å
C11	H6	sing	1.08Å	1.08Å
C12	H7	sing	1.08Å	1.08Å
N3	H8	sing	0.97Å	1.00Å
N3	H9	sing	0.97Å	1.00Å
C13	H10	sing	1.08Å	1.08Å
C14	H11	sing	1.08Å	1.08Å
N	H12	sing	0.97Å	1.00Å
N	H13	sing	0.97Å	1.00Å
C3	H14	sing	1.08Å	1.08Å
N6	H15	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N	C	N1	127.5°	126.1°
N	C	N5	123.2°	126.1°
C	N	H12	109.5°	120.0°
C	N	H13	109.5°	120.0°
C	N1	C1	102.6°	109.7°
N1	C	N5	109.3°	107.7°
N1	C1	N2	121.8°	125.4°
N1	C1	N4	116.7°	109.3°
C	N5	C8	128.4°	126.8°
C	N5	N4	109.9°	106.3°
O2	C8	N5	118.4°	120.0°
O2	C8	N6	124.5°	120.0°
N2	C1	N4	121.5°	125.3°
C1	N2	C2	132.6°	120.0°
C1	N2	H4	113.7°	120.1°
C1	N4	N5	101.5°	106.9°
C8	N5	N4	121.7°	126.8°
N5	C8	N6	117.1°	120.0°
N2	C2	C3	116.5°	120.1°
N2	C2	C7	124.5°	120.1°
C2	N2	H4	113.7°	120.0°
C8	N6	C9	126.4°	120.0°
C8	N6	H15	116.8°	120.1°
C11	C10	C9	121.1°	120.0°
C10	C11	C12	120.9°	120.1°
C11	C10	H5	119.5°	120.1°
C10	C11	H6	119.5°	120.0°
C10	C9	N6	118.9°	120.1°
C10	C9	C14	117.9°	119.9°
C9	C10	H5	119.5°	120.0°
C2	C3	C4	120.4°	119.9°
C3	C2	C7	119.0°	119.8°
C2	C3	H14	119.8°	120.0°
C3	C4	C5	119.8°	120.1°
C3	C4	H1	120.1°	119.9°
C4	C3	H14	119.8°	120.1°
C11	C12	C13	118.6°	120.1°
C12	C11	H6	119.5°	119.9°
C11	C12	H7	120.7°	119.9°
C2	C7	C6	120.4°	119.9°
C2	C7	H3	119.8°	120.1°
N6	C9	C14	123.1°	120.0°
C9	N6	H15	116.8°	120.0°
C4	C5	C6	120.4°	120.2°
C4	C5	S	120.3°	119.9°
C5	C4	H1	120.1°	120.0°
C9	C14	C13	120.6°	119.9°
C9	C14	H11	119.7°	120.1°
C7	C6	C5	120.0°	120.1°
C7	C6	H2	120.0°	120.0°
C6	C7	H3	119.8°	120.0°
O1	S	C5	107.9°	106.4°
O1	S	O	117.7°	123.2°
O1	S	N3	107.1°	106.4°
C12	C13	C14	120.9°	120.1°
C13	C12	H7	120.7°	120.0°
C12	C13	H10	119.5°	120.0°
C6	C5	S	119.3°	119.9°
C5	C6	H2	120.0°	119.9°
C5	S	O	107.8°	106.4°
C5	S	N3	106.9°	107.2°
C14	C13	H10	119.5°	119.9°
C13	C14	H11	119.7°	120.0°
O	S	N3	109.0°	106.4°
S	N3	H8	109.5°	120.0°
S	N3	H9	109.5°	120.0°
H8	N3	H9	109.4°	120.0°
H12	N	H13	109.5°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C	N1	N5	179.9°	179.9°
N	C	N1	C1	179.5°	180.0°
N	C	N5	C8	0.3°	0.1°
N	C	N5	N4	179.4°	180.0°
C	N	H12	H13	120.0°	179.9°
C	N1	C1	N2	179.9°	180.0°
C	N1	C1	N4	0.1°	0.0°
N1	C	N5	C8	179.6°	180.0°
N1	C	N5	N4	0.5°	0.1°
N1	C	N	H12	0.0°	0.1°
N1	C	N	H13	120.0°	180.0°
C1	N1	C	N5	0.4°	0.1°
N1	C1	N2	N4	180.0°	180.0°
N1	C1	N4	N5	0.2°	0.0°
N1	C1	N2	C2	178.8°	5.3°
N1	C1	N2	H4	1.2°	174.6°
C	N5	C8	O2	0.1°	0.0°
C	N5	N4	C1	0.4°	0.0°
C	N5	C8	N4	179.0°	180.0°
C	N5	C8	N6	179.4°	179.9°
N5	C	N	H12	179.8°	180.0°
N5	C	N	H13	60.1°	0.1°
O2	C8	N5	N6	179.3°	179.9°
O2	C8	N5	N4	178.9°	180.0°
O2	C8	N6	C9	1.9°	4.6°
O2	C8	N6	H15	178.2°	175.5°
N2	C1	N4	N5	179.8°	180.0°
C1	N2	C2	H4	180.0°	180.0°
C1	N2	C2	C3	165.3°	148.7°
C1	N2	C2	C7	14.2°	31.1°
C1	N4	N5	C8	179.5°	180.0°
N4	C1	N2	C2	1.2°	174.6°
N4	C1	N2	H4	178.8°	5.4°
N5	C8	N6	C9	178.9°	175.4°
N5	C8	N6	H15	1.1°	4.5°
N4	N5	C8	N6	0.4°	0.0°
N2	C2	C3	C7	179.6°	179.8°
N2	C2	C3	C4	179.2°	179.7°
N2	C2	C7	C6	179.7°	180.0°
N2	C2	C7	H3	0.3°	0.0°
N2	C2	C3	H14	0.8°	0.0°
C8	N6	C9	C10	65.4°	36.3°
C8	N6	C9	H15	180.0°	179.9°
C8	N6	C9	C14	113.6°	143.9°
C11	C10	C9	H5	180.0°	180.0°
C10	C11	C12	H6	180.0°	180.0°
C11	C10	C9	N6	179.6°	179.8°
C11	C10	C9	C14	0.5°	0.0°
C10	C11	C12	C13	0.1°	0.0°
C10	C11	C12	H7	179.9°	180.0°
C9	C10	C11	C12	0.1°	0.0°
C10	C9	N6	C14	179.0°	179.8°
C10	C9	C14	C13	0.9°	0.0°
C9	C10	C11	H6	179.9°	180.0°
C10	C9	C14	H11	179.1°	179.9°
C10	C9	N6	H15	114.6°	143.7°
C2	C3	C4	H14	180.0°	179.8°
C2	C3	C4	C5	0.6°	0.5°
C3	C2	C7	C6	0.1°	0.2°
C2	C3	C4	H1	179.4°	179.7°
C3	C2	C7	H3	179.9°	179.7°
C3	C2	N2	H4	14.7°	31.3°
C4	C3	C2	C7	0.4°	0.5°
C3	C4	C5	H1	180.0°	179.7°
C3	C4	C5	C6	0.3°	0.3°
C3	C4	C5	S	179.7°	179.7°
C11	C12	C13	H7	180.0°	180.0°
C11	C12	C13	C14	0.5°	0.0°
C12	C11	C10	H5	179.9°	180.0°
C11	C12	C13	H10	179.5°	180.0°
C2	C7	C6	H3	180.0°	179.9°
C2	C7	C6	C5	0.4°	0.0°
C2	C7	C6	H2	179.6°	180.0°
C7	C2	N2	H4	165.8°	149.0°
C7	C2	C3	H14	179.6°	179.7°
N6	C9	C14	C13	179.9°	179.7°
N6	C9	C10	H5	0.4°	0.3°
N6	C9	C14	H11	0.1°	0.2°
C4	C5	C6	C7	0.2°	0.0°
C4	C5	S	O1	87.9°	23.6°
C4	C5	C6	S	179.9°	180.0°
C4	C5	S	O	40.2°	156.5°
C4	C5	S	N3	157.3°	90.0°
C4	C5	C6	H2	179.8°	180.0°
C5	C4	C3	H14	179.4°	179.7°
C9	C14	C13	C12	0.9°	0.0°
C9	C14	C13	H11	180.0°	179.9°
C14	C9	C10	H5	179.5°	180.0°
C9	C14	C13	H10	179.1°	180.0°
C14	C9	N6	H15	66.4°	36.0°
C7	C6	C5	H2	180.0°	180.0°
C7	C6	C5	S	179.8°	180.0°
O1	S	C5	C6	92.2°	156.4°
O1	S	C5	O	128.0°	132.9°
O1	S	C5	N3	114.9°	113.6°
O1	S	O	N3	122.1°	123.0°
O1	S	N3	H8	180.0°	96.4°
O1	S	N3	H9	60.0°	83.5°
C12	C13	C14	H10	180.0°	179.9°
C13	C12	C11	H6	179.9°	180.0°
C12	C13	C14	H11	179.1°	179.9°
C6	C5	S	O	139.8°	23.5°
C6	C5	S	N3	22.7°	90.0°
C6	C5	C4	H1	179.7°	180.0°
C5	C6	C7	H3	179.6°	180.0°
C5	S	O	N3	115.7°	114.1°
S	C5	C4	H1	0.4°	0.0°
S	C5	C6	H2	0.2°	0.0°
C5	S	N3	H8	64.6°	150.0°
C5	S	N3	H9	175.4°	30.0°
C14	C13	C12	H7	179.5°	180.0°
O	S	N3	H8	51.7°	36.5°
O	S	N3	H9	68.3°	143.5°
S	N3	H8	H9	120.0°	179.9°
H1	C4	C3	H14	0.6°	0.0°
H2	C6	C7	H3	0.4°	0.0°
H5	C10	C11	H6	0.1°	0.1°
H6	C11	C12	H7	0.1°	0.0°
H7	C12	C13	H10	0.5°	0.0°
H10	C13	C14	H11	0.9°	0.1°

Release date:	2020-03-25
Definition date:	2019-03-21
Last modified:	2020-03-20
Release status:	REL
Processing site:	RCSB
Derived from:	6OBB