IJ3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
BR1	C7	sing	1.97Å	2.00Å
C7	C6	sing	1.53Å	1.33Å
C6	C5	sing	1.53Å	1.48Å
C5	N2	sing	1.46Å	1.47Å
N2	C4	sing	1.35Å	1.34Å
C1	C2	sing	1.51Å	1.51Å
C4	O2	doub	1.21Å	1.24Å
C4	C3	sing	1.51Å	1.53Å
N1	C2	sing	1.35Å	1.34Å
N1	C3	sing	1.46Å	1.46Å
C2	O1	doub	1.21Å	1.25Å
C3	C8	sing	1.53Å	1.53Å
C8	C10	sing	1.53Å	1.52Å
C8	C9	sing	1.53Å	1.52Å
C5	H1	sing	1.09Å	1.10Å
C5	H2	sing	1.09Å	1.10Å
C6	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.09Å	1.10Å
C7	H5	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
C9	H8	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å
C9	H10	sing	1.09Å	1.10Å
C10	H11	sing	1.09Å	1.10Å
C10	H12	sing	1.09Å	1.10Å
C10	H13	sing	1.09Å	1.10Å
N1	H14	sing	0.97Å	1.00Å
N2	H15	sing	0.97Å	1.00Å
C3	H16	sing	1.09Å	1.10Å
C1	H17	sing	1.09Å	1.10Å
C1	H18	sing	1.09Å	1.10Å
C1	H19	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
BR1	C7	C6	138.2°	109.5°
BR1	C7	H5	101.9°	109.5°
BR1	C7	H6	101.9°	109.4°
C7	C6	C5	157.0°	109.5°
C7	C6	H3	96.6°	109.5°
C7	C6	H4	96.6°	109.5°
C6	C7	H5	101.9°	109.5°
C6	C7	H6	101.9°	109.5°
C6	C5	N2	110.7°	109.5°
C6	C5	H1	109.2°	109.4°
C6	C5	H2	109.2°	109.5°
C5	C6	H3	96.6°	109.5°
C5	C6	H4	96.6°	109.4°
C5	N2	C4	122.5°	120.0°
N2	C5	H1	109.2°	109.5°
N2	C5	H2	109.2°	109.5°
C5	N2	H15	118.7°	120.0°
N2	C4	O2	123.2°	120.0°
N2	C4	C3	116.4°	120.0°
C4	N2	H15	118.7°	120.0°
C1	C2	N1	114.6°	120.0°
C1	C2	O1	123.6°	120.0°
C2	C1	H17	109.5°	109.5°
C2	C1	H18	109.4°	109.4°
C2	C1	H19	109.5°	109.5°
O2	C4	C3	120.3°	120.0°
C4	C3	N1	111.9°	109.5°
C4	C3	C8	112.2°	109.5°
C4	C3	H16	107.1°	109.5°
C2	N1	C3	121.7°	120.0°
N1	C2	O1	121.9°	120.0°
C2	N1	H14	119.1°	120.0°
N1	C3	C8	110.3°	109.4°
C3	N1	H14	119.1°	120.0°
N1	C3	H16	108.0°	109.5°
C3	C8	C10	110.1°	109.4°
C3	C8	C9	111.1°	109.5°
C3	C8	H7	107.6°	109.4°
C8	C3	H16	107.1°	109.5°
C10	C8	C9	112.3°	109.5°
C10	C8	H7	107.8°	109.5°
C8	C10	H11	109.5°	109.5°
C8	C10	H12	109.5°	109.5°
C8	C10	H13	109.5°	109.5°
C9	C8	H7	107.8°	109.5°
C8	C9	H8	109.5°	109.5°
C8	C9	H9	109.5°	109.5°
C8	C9	H10	109.4°	109.4°
H1	C5	H2	109.4°	109.4°
H3	C6	H4	109.5°	109.4°
H5	C7	H6	109.5°	109.4°
H8	C9	H9	109.5°	109.5°
H8	C9	H10	109.5°	109.4°
H9	C9	H10	109.5°	109.5°
H11	C10	H12	109.5°	109.5°
H11	C10	H13	109.5°	109.5°
H12	C10	H13	109.5°	109.4°
H17	C1	H18	109.5°	109.4°
H17	C1	H19	109.5°	109.5°
H18	C1	H19	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
BR1	C7	C6	H5	123.5°	120.0°
BR1	C7	C6	H6	123.4°	120.0°
BR1	C7	C6	C5	82.9°	180.0°
BR1	C7	C6	H3	152.4°	60.0°
BR1	C7	C6	H4	41.8°	60.0°
BR1	C7	H5	H6	107.3°	120.0°
C7	C6	C5	H3	124.7°	120.0°
C7	C6	C5	H4	124.7°	120.0°
C7	C6	C5	N2	37.4°	180.0°
C7	C6	C5	H1	82.9°	60.0°
C7	C6	C5	H2	157.5°	60.0°
C7	C6	H3	H4	99.4°	120.0°
C6	C7	H5	H6	107.3°	120.0°
C6	C5	N2	H1	120.2°	120.0°
C6	C5	N2	H2	120.2°	120.0°
C6	C5	N2	C4	166.3°	180.0°
C6	C5	H1	H2	119.4°	120.0°
C5	C6	H3	H4	99.4°	120.0°
C5	C6	C7	H5	40.6°	60.0°
C5	C6	C7	H6	153.7°	60.0°
C6	C5	N2	H15	13.7°	0.0°
C5	N2	C4	H15	180.0°	180.0°
C5	N2	C4	O2	16.6°	0.0°
C5	N2	C4	C3	161.2°	179.7°
N2	C5	H1	H2	119.5°	120.0°
N2	C5	C6	H3	162.1°	60.0°
N2	C5	C6	H4	87.4°	60.0°
N2	C4	O2	C3	177.7°	179.7°
N2	C4	C3	N1	47.5°	179.7°
N2	C4	C3	C8	77.0°	60.3°
C4	N2	C5	H1	46.1°	60.0°
C4	N2	C5	H2	73.5°	60.0°
N2	C4	C3	H16	165.7°	59.7°
C1	C2	N1	O1	179.9°	179.9°
C1	C2	N1	C3	171.8°	180.0°
C1	C2	N1	H14	8.2°	0.1°
C2	C1	H17	H18	120.0°	120.0°
C2	C1	H17	H19	120.0°	120.1°
C2	C1	H18	H19	120.0°	120.0°
O2	C4	C3	N1	130.4°	0.0°
O2	C4	C3	C8	105.1°	120.0°
O2	C4	N2	H15	163.4°	180.0°
O2	C4	C3	H16	12.2°	120.0°
C4	C3	N1	C2	117.8°	155.0°
C4	C3	N1	C8	125.6°	120.0°
C4	C3	N1	H16	117.6°	120.0°
C4	C3	C8	H16	117.3°	120.0°
C4	C3	C8	C10	165.3°	60.0°
C4	C3	C8	C9	69.6°	180.0°
C4	C3	C8	H7	48.1°	60.0°
C4	C3	N1	H14	62.2°	25.0°
C3	C4	N2	H15	18.8°	0.2°
C2	N1	C3	H14	180.0°	180.0°
C2	N1	C3	C8	116.6°	85.0°
C2	N1	C3	H16	0.2°	35.0°
N1	C2	C1	H17	179.9°	0.1°
N1	C2	C1	H18	59.9°	120.0°
N1	C2	C1	H19	60.1°	120.0°
C3	N1	C2	O1	8.1°	0.1°
N1	C3	C8	H16	117.3°	120.0°
N1	C3	C8	C10	39.9°	60.0°
N1	C3	C8	C9	164.9°	60.0°
N1	C3	C8	H7	77.3°	180.0°
O1	C2	N1	H14	171.9°	180.0°
O1	C2	C1	H17	0.0°	180.0°
O1	C2	C1	H18	120.0°	60.0°
O1	C2	C1	H19	120.0°	59.9°
C3	C8	C10	C9	124.4°	120.0°
C3	C8	C10	H7	117.1°	119.9°
C3	C8	C9	H7	117.7°	119.9°
C3	C8	C9	H8	180.0°	180.0°
C3	C8	C9	H9	60.0°	60.0°
C3	C8	C9	H10	60.0°	60.1°
C3	C8	C10	H11	180.0°	60.0°
C3	C8	C10	H12	60.0°	60.0°
C3	C8	C10	H13	60.0°	179.9°
C8	C3	N1	H14	63.4°	95.0°
C10	C8	C9	H7	118.5°	120.1°
C10	C8	C9	H8	56.2°	60.0°
C10	C8	C9	H9	176.2°	180.0°
C10	C8	C9	H10	63.8°	59.9°
C8	C10	H11	H12	120.0°	120.1°
C8	C10	H11	H13	120.0°	120.0°
C8	C10	H12	H13	120.0°	120.0°
C10	C8	C3	H16	77.4°	180.0°
C8	C9	H8	H9	120.0°	120.0°
C8	C9	H8	H10	120.0°	119.9°
C8	C9	H9	H10	120.0°	120.0°
C9	C8	C10	H11	55.6°	60.0°
C9	C8	C10	H12	64.4°	180.0°
C9	C8	C10	H13	175.6°	60.1°
C9	C8	C3	H16	47.6°	60.0°
H1	C5	C6	H3	41.9°	60.0°
H1	C5	C6	H4	152.4°	180.0°
H1	C5	N2	H15	133.9°	120.0°
H2	C5	C6	H3	77.7°	180.0°
H2	C5	C6	H4	32.8°	60.0°
H2	C5	N2	H15	106.5°	120.1°
H3	C6	C7	H5	84.1°	180.0°
H3	C6	C7	H6	29.0°	60.0°
H4	C6	C7	H5	165.3°	60.0°
H4	C6	C7	H6	81.6°	180.0°
H7	C8	C9	H8	62.3°	60.1°
H7	C8	C9	H9	57.7°	60.0°
H7	C8	C9	H10	177.7°	180.0°
H7	C8	C10	H11	62.9°	180.0°
H7	C8	C10	H12	177.1°	59.9°
H7	C8	C10	H13	57.1°	60.0°
H7	C8	C3	H16	165.4°	60.0°
H8	C9	H9	H10	120.0°	120.0°
H11	C10	H12	H13	120.0°	120.0°
H14	N1	C3	H16	179.8°	145.0°
H17	C1	H18	H19	120.0°	120.0°

Release date:	2022-11-23
Definition date:	2022-03-22
Last modified:	2022-11-18
Release status:	REL
Processing site:	PDBE
Derived from:	7Z9N