IS7

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	N	sing	1.46Å	1.46Å
O	C1	doub	1.21Å	1.22Å
N	C1	sing	1.34Å	1.37Å
N	C9	sing	1.40Å	1.41Å
C1	C2	sing	1.51Å	1.54Å
C9	C8	doub	1.39Å	1.39Å	Aromatic
C9	C3	sing	1.39Å	1.40Å	Aromatic
C2	C3	sing	1.51Å	1.45Å
C8	C7	sing	1.38Å	1.39Å	Aromatic
C3	C4	doub	1.38Å	1.39Å	Aromatic
C7	C5	doub	1.38Å	1.40Å	Aromatic
C4	C5	sing	1.38Å	1.39Å	Aromatic
C5	C6	sing	1.51Å	1.51Å
C2	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C	H3	sing	1.09Å	1.10Å
C	H4	sing	1.09Å	1.10Å
C	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C6	H8	sing	1.09Å	1.10Å
C6	H9	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C4	H11	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	N	C1	124.2°	123.9°
C	N	C9	124.6°	123.9°
N	C	H3	109.5°	109.5°
N	C	H4	109.5°	109.5°
N	C	H5	109.5°	109.5°
O	C1	N	127.0°	126.4°
O	C1	C2	126.9°	126.4°
C1	N	C9	111.2°	112.2°
N	C1	C2	106.1°	107.1°
N	C9	C8	129.5°	130.8°
N	C9	C3	109.6°	110.2°
C1	C2	C3	105.1°	104.1°
C1	C2	H1	110.5°	110.5°
C1	C2	H2	110.6°	110.6°
C8	C9	C3	120.9°	119.0°
C9	C8	C7	118.5°	120.1°
C9	C8	H6	120.8°	120.0°
C9	C3	C2	108.1°	106.3°
C9	C3	C4	119.4°	120.8°
C2	C3	C4	132.5°	132.8°
C3	C2	H1	110.6°	110.5°
C3	C2	H2	110.6°	110.5°
C8	C7	C5	121.8°	120.4°
C7	C8	H6	120.8°	119.9°
C8	C7	H7	119.1°	119.8°
C3	C4	C5	120.6°	119.9°
C3	C4	H11	119.7°	120.1°
C7	C5	C4	118.7°	119.9°
C7	C5	C6	120.6°	120.1°
C5	C7	H7	119.1°	119.8°
C4	C5	C6	120.6°	120.1°
C5	C4	H11	119.7°	120.0°
C5	C6	H8	109.5°	109.5°
C5	C6	H9	109.5°	109.4°
C5	C6	H10	109.4°	109.5°
H1	C2	H2	109.5°	110.5°
H3	C	H4	109.5°	109.5°
H3	C	H5	109.5°	109.5°
H4	C	H5	109.5°	109.4°
H8	C6	H9	109.5°	109.5°
H8	C6	H10	109.5°	109.5°
H9	C6	H10	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	N	C1	O	0.0°	0.1°
C	N	C1	C9	179.8°	180.0°
C	N	C1	C2	179.8°	180.0°
C	N	C9	C8	1.3°	0.0°
C	N	C9	C3	179.5°	180.0°
N	C	H3	H4	120.0°	120.0°
N	C	H3	H5	120.0°	120.0°
N	C	H4	H5	120.0°	120.0°
O	C1	N	C2	179.8°	179.9°
O	C1	N	C9	179.8°	179.9°
O	C1	C2	C3	179.5°	180.0°
O	C1	C2	H1	61.2°	61.3°
O	C1	C2	H2	60.2°	61.4°
C1	N	C9	C8	178.5°	180.0°
C1	N	C9	C3	0.3°	0.0°
N	C1	C2	C3	0.3°	0.0°
N	C1	C2	H1	119.0°	118.6°
N	C1	C2	H2	119.6°	118.7°
C1	N	C	H3	180.0°	0.0°
C1	N	C	H4	60.0°	120.0°
C1	N	C	H5	60.0°	120.0°
C9	N	C1	C2	0.0°	0.0°
N	C9	C8	C3	178.0°	180.0°
N	C9	C3	C2	0.5°	0.1°
N	C9	C8	C7	176.8°	180.0°
N	C9	C3	C4	177.6°	180.0°
C9	N	C	H3	0.2°	180.0°
C9	N	C	H4	119.8°	60.0°
C9	N	C	H5	120.3°	60.0°
N	C9	C8	H6	3.2°	0.0°
C1	C2	C3	C9	0.5°	0.1°
C1	C2	C3	H1	119.3°	118.7°
C1	C2	C3	H2	119.3°	118.8°
C1	C2	C3	C4	177.3°	180.0°
C1	C2	H1	H2	122.0°	122.8°
C8	C9	C3	C2	178.8°	180.0°
C9	C8	C7	H6	180.0°	180.0°
C8	C9	C3	C4	0.7°	0.0°
C9	C8	C7	C5	1.1°	0.0°
C9	C8	C7	H7	178.9°	180.0°
C9	C3	C2	C4	177.8°	179.9°
C3	C9	C8	C7	1.2°	0.0°
C9	C3	C4	C5	0.0°	0.0°
C9	C3	C2	H1	118.8°	118.6°
C9	C3	C2	H2	119.8°	118.8°
C3	C9	C8	H6	178.8°	180.0°
C9	C3	C4	H11	180.0°	180.0°
C2	C3	C4	C5	177.6°	179.9°
C3	C2	H1	H2	122.0°	122.6°
C2	C3	C4	H11	2.4°	0.1°
C8	C7	C5	H7	180.0°	180.0°
C8	C7	C5	C4	0.4°	0.0°
C8	C7	C5	C6	177.9°	180.0°
C3	C4	C5	C7	0.1°	0.0°
C3	C4	C5	H11	180.0°	180.0°
C3	C4	C5	C6	178.4°	180.0°
C4	C3	C2	H1	63.4°	61.3°
C4	C3	C2	H2	58.0°	61.3°
C7	C5	C4	C6	178.3°	180.0°
C5	C7	C8	H6	178.9°	180.0°
C7	C5	C6	H8	89.1°	90.0°
C7	C5	C6	H9	150.8°	150.0°
C7	C5	C6	H10	30.9°	30.0°
C7	C5	C4	H11	179.9°	180.0°
C4	C5	C7	H7	179.6°	180.0°
C4	C5	C6	H8	89.1°	90.0°
C4	C5	C6	H9	30.9°	30.0°
C4	C5	C6	H10	150.9°	150.0°
C6	C5	C7	H7	2.1°	0.0°
C5	C6	H8	H9	120.0°	120.0°
C5	C6	H8	H10	120.0°	120.0°
C5	C6	H9	H10	120.0°	120.0°
C6	C5	C4	H11	1.6°	0.0°
H3	C	H4	H5	120.0°	120.0°
H6	C8	C7	H7	1.0°	0.0°
H8	C6	H9	H10	120.0°	120.0°

Release date:	2021-05-12
Definition date:	2020-05-05
Last modified:	2021-05-07
Release status:	REL
Processing site:	PDBE
Derived from:	6YYK