P8A

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C1	sing	1.53Å	1.52Å
C2	C3	sing	1.53Å	1.52Å
C1	C	sing	1.53Å	1.50Å
C3	C4	sing	1.51Å	1.50Å
N1	C4	sing	1.35Å	1.35Å	Aromatic
N1	N	sing	1.29Å	1.36Å	Aromatic
C4	C5	doub	1.35Å	1.37Å	Aromatic
N	C6	doub	1.32Å	1.34Å	Aromatic
C5	C6	sing	1.42Å	1.40Å	Aromatic
C6	C7	sing	1.48Å	1.48Å
C7	O	doub	1.21Å	1.31Å
C7	O1	sing	1.35Å	1.22Å
C5	H1	sing	1.08Å	1.08Å
O1	H2	sing	0.97Å	0.95Å
C3	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C1	H5	sing	1.09Å	1.10Å
C1	H6	sing	1.09Å	1.10Å
C2	H7	sing	1.09Å	1.10Å
C2	H8	sing	1.09Å	1.10Å
C	H10	sing	1.09Å	1.10Å
C	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å
N1	H9	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	113.6°	109.5°
C2	C1	C	113.4°	109.4°
C2	C1	H5	108.5°	109.5°
C2	C1	H6	108.5°	109.5°
C1	C2	H7	108.4°	109.5°
C1	C2	H8	108.5°	109.5°
C2	C3	C4	114.2°	109.5°
C2	C3	H3	108.3°	109.4°
C2	C3	H4	108.2°	109.4°
C3	C2	H7	108.4°	109.5°
C3	C2	H8	108.4°	109.4°
C	C1	H5	108.5°	109.5°
C	C1	H6	108.5°	109.5°
C1	C	H10	109.5°	109.5°
C1	C	H11	109.5°	109.5°
C1	C	H12	109.5°	109.5°
C3	C4	N1	121.7°	126.4°
C3	C4	C5	132.0°	126.4°
C4	C3	H3	108.3°	109.5°
C4	C3	H4	108.3°	109.5°
C4	N1	N	112.8°	110.3°
N1	C4	C5	106.3°	107.2°
C4	N1	H9	123.6°	124.9°
N1	N	C6	103.8°	110.0°
N	N1	H9	123.6°	124.8°
C4	C5	C6	105.6°	105.5°
C4	C5	H1	127.2°	127.2°
N	C6	C5	111.4°	107.0°
N	C6	C7	119.7°	126.5°
C5	C6	C7	128.9°	126.5°
C6	C5	H1	127.2°	127.2°
C6	C7	O	114.1°	120.0°
C6	C7	O1	122.1°	120.0°
O	C7	O1	123.8°	120.0°
C7	O1	H2	109.5°	117.0°
H3	C3	H4	109.5°	109.5°
H5	C1	H6	109.5°	109.5°
H7	C2	H8	109.4°	109.5°
H10	C	H11	109.5°	109.5°
H10	C	H12	109.4°	109.4°
H11	C	H12	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	H7	120.6°	120.0°
C1	C2	C3	H8	120.6°	120.0°
C2	C1	C	H5	120.6°	120.0°
C2	C1	C	H6	120.6°	120.0°
C1	C2	C3	C4	94.1°	180.0°
C1	C2	C3	H3	26.6°	60.0°
C1	C2	C3	H4	145.1°	60.0°
C2	C1	H5	H6	118.2°	120.0°
C1	C2	H7	H8	118.1°	120.0°
C2	C1	C	H10	180.0°	60.0°
C2	C1	C	H11	60.0°	60.0°
C2	C1	C	H12	60.0°	180.0°
C3	C2	C1	C	73.6°	180.0°
C2	C3	C4	H3	120.7°	120.0°
C2	C3	C4	H4	120.7°	119.9°
C2	C3	C4	N1	31.2°	94.8°
C2	C3	C4	C5	149.0°	85.0°
C2	C3	H3	H4	117.8°	119.9°
C3	C2	C1	H5	165.8°	60.0°
C3	C2	C1	H6	47.0°	60.0°
C3	C2	H7	H8	118.1°	120.0°
C	C1	H5	H6	118.2°	120.0°
C	C1	C2	H7	165.7°	60.0°
C	C1	C2	H8	47.0°	60.0°
C1	C	H10	H11	120.0°	120.1°
C1	C	H10	H12	120.0°	120.0°
C1	C	H11	H12	120.0°	120.0°
C3	C4	N1	C5	179.9°	179.8°
C3	C4	N1	N	179.8°	179.8°
C3	C4	C5	C6	179.8°	180.0°
C3	C4	C5	H1	0.2°	0.1°
C4	C3	H3	H4	117.9°	120.1°
C4	C3	C2	H7	145.2°	60.0°
C4	C3	C2	H8	26.5°	60.0°
C3	C4	N1	H9	0.2°	0.2°
C4	N1	N	H9	180.0°	179.6°
C4	N1	N	C6	0.0°	0.5°
N1	C4	C5	C6	0.1°	0.2°
N1	C4	C5	H1	179.9°	179.7°
N1	C4	C3	H3	151.9°	25.2°
N1	C4	C3	H4	89.5°	145.3°
N	N1	C4	C5	0.1°	0.4°
N1	N	C6	C5	0.0°	0.3°
N1	N	C6	C7	180.0°	179.7°
C4	C5	C6	N	0.0°	0.1°
C4	C5	C6	H1	180.0°	180.0°
C4	C5	C6	C7	180.0°	180.0°
C5	C4	C3	H3	28.3°	155.0°
C5	C4	C3	H4	90.3°	34.9°
C5	C4	N1	H9	180.0°	180.0°
N	C6	C5	C7	180.0°	179.9°
N	C6	C7	O	10.9°	180.0°
N	C6	C7	O1	169.2°	0.1°
N	C6	C5	H1	180.0°	180.0°
C6	N	N1	H9	180.0°	179.9°
C5	C6	C7	O	169.1°	0.1°
C5	C6	C7	O1	10.8°	180.0°
C6	C7	O	O1	179.9°	179.9°
C7	C6	C5	H1	0.0°	0.0°
C6	C7	O1	H2	179.9°	180.0°
O	C7	O1	H2	0.0°	0.1°
H3	C3	C2	H7	94.1°	180.0°
H3	C3	C2	H8	147.2°	60.0°
H4	C3	C2	H7	24.5°	60.0°
H4	C3	C2	H8	94.2°	180.0°
H5	C1	C2	H7	45.1°	180.0°
H5	C1	C2	H8	73.6°	60.0°
H5	C1	C	H10	59.4°	180.0°
H5	C1	C	H11	179.4°	59.9°
H5	C1	C	H12	60.6°	60.0°
H6	C1	C2	H7	73.7°	60.0°
H6	C1	C2	H8	167.6°	180.0°
H6	C1	C	H10	59.4°	60.0°
H6	C1	C	H11	60.6°	180.0°
H6	C1	C	H12	179.4°	60.0°
H10	C	H11	H12	120.0°	119.9°

Release date:	2023-08-30
Definition date:	2023-03-04
Last modified:	2023-08-25
Release status:	REL
Processing site:	PDBJ
Derived from:	8IHH