RZH

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	sing	1.38Å	1.41Å	Aromatic
N1	C4	sing	1.37Å	1.40Å	Aromatic
C1	C2	sing	1.41Å	1.42Å	Aromatic
C1	C3	sing	1.46Å	1.46Å	Aromatic
C1	C6	doub	1.40Å	1.39Å	Aromatic
C2	C5	doub	1.39Å	1.41Å	Aromatic
C3	C4	doub	1.34Å	1.41Å	Aromatic
C3	C9	sing	1.51Å	1.53Å
C4	C10	sing	1.51Å	1.51Å
C5	C7	sing	1.38Å	1.40Å	Aromatic
C5	C11	sing	1.51Å	1.52Å
C6	C8	sing	1.38Å	1.39Å	Aromatic
C7	C8	doub	1.39Å	1.41Å	Aromatic
C8	BR	sing	1.89Å	1.95Å
C9	C12	sing	1.53Å	1.52Å
N2	C12	sing	1.47Å	1.46Å
C11	C13	sing	1.53Å	1.52Å
N1	H1	sing	0.97Å	1.00Å
C6	H6	sing	1.08Å	1.08Å
C9	H91C	sing	1.09Å	1.10Å
C9	H92C	sing	1.09Å	1.10Å
C10	H101	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
C10	H103	sing	1.09Å	1.10Å
C7	H7	sing	1.08Å	1.08Å
C11	H111	sing	1.09Å	1.10Å
C11	H112	sing	1.09Å	1.10Å
C12	H121	sing	1.09Å	1.10Å
C12	H122	sing	1.09Å	1.10Å
N2	H21N	sing	1.01Å	1.00Å
N2	H22N	sing	1.01Å	1.00Å
C13	H131	sing	1.09Å	1.10Å
C13	H132	sing	1.09Å	1.10Å
C13	H133	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	C4	110.9°	109.9°
N1	C2	C1	106.1°	107.1°
N1	C2	C5	130.4°	133.4°
C2	N1	H1	124.5°	125.0°
N1	C4	C3	107.7°	109.9°
N1	C4	C10	126.0°	125.1°
C4	N1	H1	124.5°	125.0°
C2	C1	C3	108.5°	106.1°
C2	C1	C6	118.7°	120.0°
C1	C2	C5	123.5°	119.4°
C3	C1	C6	132.8°	134.0°
C1	C3	C4	106.7°	107.0°
C1	C3	C9	126.4°	126.5°
C1	C6	C8	119.1°	119.6°
C1	C6	H6	120.5°	120.2°
C2	C5	C7	115.8°	119.9°
C2	C5	C11	122.7°	120.0°
C4	C3	C9	126.9°	126.5°
C3	C4	C10	126.3°	125.0°
C3	C9	C12	111.8°	109.4°
C3	C9	H91C	108.9°	109.5°
C3	C9	H92C	108.9°	109.5°
C4	C10	H101	109.5°	109.5°
C4	C10	H102	109.4°	109.5°
C4	C10	H103	109.4°	109.4°
C7	C5	C11	121.5°	120.1°
C5	C7	C8	121.4°	120.7°
C5	C7	H7	119.3°	119.6°
C5	C11	C13	109.4°	109.5°
C5	C11	H111	109.5°	109.4°
C5	C11	H112	109.5°	109.5°
C6	C8	C7	121.4°	120.3°
C6	C8	BR	118.2°	119.8°
C8	C6	H6	120.4°	120.1°
C7	C8	BR	120.4°	119.9°
C8	C7	H7	119.3°	119.7°
C9	C12	N2	108.0°	109.5°
C12	C9	H91C	108.9°	109.4°
C12	C9	H92C	108.9°	109.5°
C9	C12	H121	109.8°	109.5°
C9	C12	H122	109.8°	109.5°
N2	C12	H121	109.9°	109.5°
N2	C12	H122	109.8°	109.5°
C12	N2	H21N	109.5°	111.0°
C12	N2	H22N	109.4°	111.1°
C13	C11	H111	109.5°	109.5°
C13	C11	H112	109.5°	109.5°
C11	C13	H131	109.5°	109.5°
C11	C13	H132	109.5°	109.5°
C11	C13	H133	109.5°	109.4°
H91C	C9	H92C	109.4°	109.5°
H101	C10	H102	109.5°	109.5°
H101	C10	H103	109.5°	109.5°
H102	C10	H103	109.5°	109.5°
H111	C11	H112	109.5°	109.4°
H121	C12	H122	109.5°	109.5°
H21N	N2	H22N	109.5°	111.0°
H131	C13	H132	109.4°	109.5°
H131	C13	H133	109.5°	109.5°
H132	C13	H133	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	N1	C4	H1	180.0°	179.7°
N1	C2	C1	C5	179.4°	179.9°
N1	C2	C1	C3	0.6°	0.0°
N1	C2	C1	C6	179.6°	180.0°
C2	N1	C4	C3	0.1°	0.0°
C2	N1	C4	C10	179.8°	179.9°
N1	C2	C5	C7	179.6°	180.0°
N1	C2	C5	C11	0.7°	0.1°
C4	N1	C2	C1	0.3°	0.0°
N1	C4	C3	C1	0.5°	0.0°
C4	N1	C2	C5	179.7°	179.9°
N1	C4	C3	C10	179.7°	180.0°
N1	C4	C3	C9	179.3°	179.9°
N1	C4	C10	H101	90.2°	90.0°
N1	C4	C10	H102	149.8°	150.0°
N1	C4	C10	H103	29.8°	30.0°
C2	C1	C3	C6	179.8°	180.0°
C2	C1	C3	C4	0.7°	0.0°
C2	C1	C3	C9	179.5°	180.0°
C1	C2	C5	C7	0.4°	0.1°
C1	C2	C5	C11	179.9°	180.0°
C2	C1	C6	C8	0.1°	0.1°
C1	C2	N1	H1	179.6°	179.7°
C2	C1	C6	H6	179.9°	180.0°
C3	C1	C2	C5	180.0°	179.9°
C1	C3	C4	C9	178.9°	180.0°
C1	C3	C4	C10	179.9°	180.0°
C3	C1	C6	C8	179.7°	180.0°
C1	C3	C9	C12	91.3°	90.0°
C3	C1	C6	H6	0.3°	0.0°
C1	C3	C9	H91C	148.3°	150.0°
C1	C3	C9	H92C	29.0°	30.0°
C6	C1	C2	C5	0.2°	0.1°
C6	C1	C3	C4	179.6°	180.0°
C6	C1	C3	C9	0.7°	0.1°
C1	C6	C8	H6	180.0°	179.9°
C1	C6	C8	C7	0.1°	0.1°
C1	C6	C8	BR	179.8°	180.0°
C2	C5	C7	C11	179.7°	179.9°
C2	C5	C7	C8	0.4°	0.1°
C2	C5	C11	C13	145.4°	85.0°
C5	C2	N1	H1	0.3°	0.4°
C2	C5	C7	H7	179.7°	180.0°
C2	C5	C11	H111	94.6°	155.0°
C2	C5	C11	H112	25.4°	35.1°
C4	C3	C9	C12	90.0°	90.0°
C3	C4	N1	H1	179.9°	179.7°
C4	C3	C9	H91C	30.4°	29.9°
C4	C3	C9	H92C	149.6°	150.0°
C3	C4	C10	H101	90.2°	90.0°
C3	C4	C10	H102	29.8°	30.0°
C3	C4	C10	H103	149.8°	150.0°
C9	C3	C4	C10	1.0°	0.1°
C3	C9	C12	H91C	120.4°	120.0°
C3	C9	C12	H92C	120.4°	120.0°
C3	C9	C12	N2	171.8°	180.0°
C3	C9	H91C	H92C	118.9°	120.0°
C3	C9	C12	H121	52.0°	60.0°
C3	C9	C12	H122	68.4°	60.0°
C10	C4	N1	H1	0.3°	0.2°
C4	C10	H101	H102	120.0°	120.0°
C4	C10	H101	H103	120.0°	120.0°
C4	C10	H102	H103	120.0°	120.0°
C5	C7	C8	C6	0.1°	0.1°
C5	C7	C8	H7	180.0°	179.9°
C5	C7	C8	BR	179.9°	180.0°
C7	C5	C11	C13	34.3°	95.0°
C7	C5	C11	H111	85.7°	25.0°
C7	C5	C11	H112	154.3°	145.0°
C11	C5	C7	C8	179.9°	180.0°
C5	C11	C13	H111	120.0°	120.0°
C5	C11	C13	H112	120.0°	120.0°
C11	C5	C7	H7	0.0°	0.1°
C5	C11	H111	H112	120.0°	120.0°
C5	C11	C13	H131	180.0°	180.0°
C5	C11	C13	H132	60.0°	60.0°
C5	C11	C13	H133	60.0°	60.0°
C6	C8	C7	BR	179.9°	179.9°
C6	C8	C7	H7	179.9°	180.0°
C7	C8	C6	H6	179.9°	180.0°
BR	C8	C6	H6	0.2°	0.1°
BR	C8	C7	H7	0.0°	0.1°
C9	C12	N2	H121	119.8°	120.0°
C9	C12	N2	H122	119.8°	120.0°
C12	C9	H91C	H92C	118.9°	120.0°
C9	C12	H121	H122	120.7°	120.0°
C9	C12	N2	H21N	180.0°	56.0°
C9	C12	N2	H22N	60.0°	180.0°
N2	C12	C9	H91C	67.8°	60.0°
N2	C12	C9	H92C	51.4°	60.0°
N2	C12	H121	H122	120.7°	120.0°
C12	N2	H21N	H22N	120.0°	124.0°
C13	C11	H111	H112	120.0°	120.0°
C11	C13	H131	H132	120.0°	120.0°
C11	C13	H131	H133	120.0°	120.0°
C11	C13	H132	H133	120.0°	120.0°
H91C	C9	C12	H121	172.4°	180.0°
H91C	C9	C12	H122	51.9°	60.0°
H92C	C9	C12	H121	68.4°	60.0°
H92C	C9	C12	H122	171.2°	180.0°
H101	C10	H102	H103	120.0°	120.0°
H111	C11	C13	H131	60.0°	60.0°
H111	C11	C13	H132	180.0°	180.0°
H111	C11	C13	H133	60.0°	60.0°
H112	C11	C13	H131	60.0°	60.0°
H112	C11	C13	H132	60.0°	60.0°
H112	C11	C13	H133	180.0°	180.0°
H121	C12	N2	H21N	60.2°	64.0°
H121	C12	N2	H22N	179.8°	60.0°
H122	C12	N2	H21N	60.2°	176.0°
H122	C12	N2	H22N	59.8°	60.0°
H131	C13	H132	H133	120.0°	120.0°

Release date:	2015-12-16
Definition date:	2015-09-10
Last modified:	2015-12-11
Release status:	REL
Processing site:	EBI
Derived from:	5AOI