IX4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.53Å
C2	C3	sing	1.53Å	1.54Å
C3	C4	sing	1.53Å	1.55Å
C4	C5	sing	1.51Å	1.51Å
C5	O1	doub	1.21Å	1.22Å
C5	N1	sing	1.35Å	1.35Å
N1	C6	sing	1.47Å	1.47Å
C6	C7	sing	1.51Å	1.50Å
C7	N2	doub	1.30Å	1.35Å	Aromatic
N2	C8	sing	1.36Å	1.36Å	Aromatic
C8	N3	doub	1.33Å	1.36Å	Aromatic
N3	C9	sing	1.32Å	1.34Å	Aromatic
C9	C10	doub	1.39Å	1.42Å	Aromatic
C10	C11	sing	1.38Å	1.39Å	Aromatic
C11	C12	doub	1.39Å	1.38Å	Aromatic
C12	N4	sing	1.38Å	1.38Å	Aromatic
C2	N5	sing	1.46Å	1.53Å
N5	N6	doub	1.24Å	1.34Å
C2	N6	sing	1.46Å	1.55Å
C7	N4	sing	1.36Å	1.37Å	Aromatic
C8	C12	sing	1.41Å	1.44Å	Aromatic
C4	H6	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C6	H9	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C11	H13	sing	1.08Å	1.08Å
C9	H11	sing	1.08Å	1.08Å
C10	H12	sing	1.08Å	1.08Å
N1	H8	sing	0.97Å	1.00Å
C3	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
N4	H14	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	120.2°	116.2°
C1	C2	N5	117.6°	118.6°
C1	C2	N6	113.5°	118.6°
C2	C1	H1	109.5°	109.5°
C2	C1	H2	109.5°	109.5°
C2	C1	H3	109.5°	109.5°
C2	C3	C4	117.6°	109.4°
C3	C2	N5	121.2°	118.6°
C3	C2	N6	110.5°	118.7°
C2	C3	H4	107.4°	109.5°
C2	C3	H5	107.4°	109.5°
C3	C4	C5	114.8°	109.5°
C3	C4	H6	108.1°	109.5°
C3	C4	H7	108.1°	109.5°
C4	C3	H4	107.4°	109.5°
C4	C3	H5	107.4°	109.4°
C4	C5	O1	120.1°	120.0°
C4	C5	N1	117.4°	120.0°
C5	C4	H6	108.1°	109.5°
C5	C4	H7	108.1°	109.5°
O1	C5	N1	122.5°	120.0°
C5	N1	C6	119.9°	120.0°
C5	N1	H8	120.0°	120.0°
N1	C6	C7	111.6°	109.5°
N1	C6	H9	108.9°	109.5°
N1	C6	H10	108.9°	109.5°
C6	N1	H8	120.1°	120.0°
C6	C7	N2	125.0°	125.0°
C6	C7	N4	122.6°	124.9°
C7	C6	H9	109.0°	109.5°
C7	C6	H10	108.9°	109.5°
C7	N2	C8	105.4°	109.8°
N2	C7	N4	112.4°	110.1°
N2	C8	N3	127.6°	133.4°
N2	C8	C12	109.9°	106.7°
C8	N3	C9	115.4°	121.5°
N3	C8	C12	122.0°	119.9°
N3	C9	C10	125.2°	121.4°
N3	C9	H11	117.4°	119.3°
C9	C10	C11	119.3°	119.5°
C10	C9	H11	117.4°	119.3°
C9	C10	H12	120.4°	120.2°
C10	C11	C12	116.3°	118.2°
C10	C11	H13	121.9°	120.9°
C11	C10	H12	120.3°	120.3°
C11	C12	N4	133.7°	134.4°
C11	C12	C8	121.3°	119.4°
C12	C11	H13	121.9°	120.9°
C12	N4	C7	107.2°	107.3°
N4	C12	C8	104.9°	106.2°
C12	N4	H14	126.4°	126.4°
C2	N5	N6	64.8°	64.9°
N5	C2	N6	51.8°	50.2°
N5	N6	C2	63.4°	64.9°
C7	N4	H14	126.4°	126.4°
H6	C4	H7	109.5°	109.4°
H9	C6	H10	109.5°	109.4°
H4	C3	H5	109.5°	109.5°
H1	C1	H2	109.5°	109.5°
H1	C1	H3	109.5°	109.5°
H2	C1	H3	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	N5	167.8°	151.1°
C1	C2	C3	N6	135.3°	151.2°
C1	C2	C3	C4	87.8°	180.0°
C1	C2	N5	N6	99.3°	104.8°
C1	C2	C3	H4	151.0°	60.0°
C1	C2	C3	H5	33.3°	60.1°
C2	C1	H1	H2	120.0°	120.0°
C2	C1	H1	H3	120.0°	120.1°
C2	C1	H2	H3	120.0°	120.0°
C2	C3	C4	H4	121.2°	120.0°
C2	C3	C4	H5	121.2°	120.0°
C2	C3	C4	C5	51.9°	180.0°
C3	C2	N5	N6	92.6°	104.8°
C2	C3	C4	H6	172.7°	60.0°
C2	C3	C4	H7	68.9°	60.0°
C2	C3	H4	H5	116.3°	120.1°
C3	C2	C1	H1	180.0°	60.1°
C3	C2	C1	H2	60.0°	180.0°
C3	C2	C1	H3	60.0°	60.0°
C3	C4	C5	H6	120.8°	120.0°
C3	C4	C5	H7	120.8°	120.0°
C3	C4	C5	O1	47.8°	0.0°
C3	C4	C5	N1	130.9°	180.0°
C4	C3	C2	N5	80.0°	28.9°
C4	C3	C2	N6	136.9°	28.9°
C3	C4	H6	H7	117.6°	120.0°
C4	C3	H4	H5	116.3°	120.0°
C4	C5	O1	N1	178.7°	180.0°
C4	C5	N1	C6	171.9°	180.0°
C5	C4	H6	H7	117.5°	120.0°
C4	C5	N1	H8	8.1°	0.0°
C5	C4	C3	H4	69.3°	60.0°
C5	C4	C3	H5	173.0°	60.0°
O1	C5	N1	C6	9.4°	0.0°
O1	C5	C4	H6	73.0°	120.0°
O1	C5	C4	H7	168.6°	120.0°
O1	C5	N1	H8	170.7°	180.0°
C5	N1	C6	H8	180.0°	180.0°
C5	N1	C6	C7	83.8°	180.0°
N1	C5	C4	H6	108.3°	60.0°
N1	C5	C4	H7	10.2°	60.0°
C5	N1	C6	H9	36.6°	59.9°
C5	N1	C6	H10	155.9°	60.0°
N1	C6	C7	H9	120.3°	120.0°
N1	C6	C7	H10	120.3°	120.0°
N1	C6	C7	N2	127.0°	85.0°
N1	C6	C7	N4	50.7°	95.0°
N1	C6	H9	H10	119.0°	119.9°
C6	C7	N2	N4	177.9°	179.9°
C6	C7	N2	C8	178.1°	180.0°
C6	C7	N4	C12	175.8°	180.0°
C7	C6	H9	H10	119.0°	120.0°
C7	C6	N1	H8	96.2°	0.0°
C6	C7	N4	H14	4.2°	0.0°
C7	N2	C8	N3	174.7°	180.0°
N2	C7	N4	C12	2.2°	0.0°
C7	N2	C8	C12	2.4°	0.0°
N2	C7	C6	H9	112.6°	35.1°
N2	C7	C6	H10	6.7°	155.0°
N2	C7	N4	H14	177.8°	180.0°
N2	C8	N3	C12	171.5°	180.0°
N2	C8	N3	C9	178.9°	179.4°
N2	C8	C12	C11	177.4°	180.0°
N2	C8	C12	N4	3.7°	0.0°
C8	N2	C7	N4	0.2°	0.0°
C8	N3	C9	C10	4.5°	1.0°
N3	C8	C12	C11	4.6°	0.0°
N3	C8	C12	N4	176.5°	180.0°
C8	N3	C9	H11	175.6°	179.7°
N3	C9	C10	H11	180.0°	179.3°
N3	C9	C10	C11	1.6°	0.7°
C9	N3	C8	C12	7.4°	0.6°
N3	C9	C10	H12	178.4°	179.4°
C9	C10	C11	H12	180.0°	179.9°
C9	C10	C11	C12	4.6°	0.1°
C9	C10	C11	H13	175.4°	179.6°
C10	C11	C12	H13	180.0°	179.7°
C10	C11	C12	N4	176.8°	179.8°
C10	C11	C12	C8	1.7°	0.3°
C11	C10	C9	H11	178.3°	180.0°
C11	C12	N4	C8	178.7°	180.0°
C11	C12	N4	C7	177.9°	180.0°
C12	C11	C10	H12	175.4°	180.0°
C11	C12	N4	H14	2.1°	0.0°
C12	N4	C7	H14	180.0°	180.0°
N4	C12	C11	H13	3.2°	0.0°
N5	C2	C3	H4	41.1°	91.1°
N5	C2	C3	H5	158.8°	148.8°
N5	C2	C1	H1	11.8°	148.8°
N5	C2	C1	H2	108.3°	28.9°
N5	C2	C1	H3	131.8°	91.1°
N6	C2	C3	H4	15.8°	148.8°
N6	C2	C3	H5	101.9°	91.1°
N6	C2	C1	H1	45.9°	91.1°
N6	C2	C1	H2	166.0°	28.9°
N6	C2	C1	H3	74.1°	148.8°
C7	N4	C12	C8	3.4°	0.0°
N4	C7	C6	H9	69.7°	145.0°
N4	C7	C6	H10	171.0°	25.0°
C8	C12	C11	H13	178.3°	180.0°
C8	C12	N4	H14	176.5°	180.0°
H6	C4	C3	H4	51.5°	180.0°
H6	C4	C3	H5	66.2°	60.0°
H7	C4	C3	H4	169.9°	60.0°
H7	C4	C3	H5	52.3°	180.0°
H9	C6	N1	H8	143.4°	120.1°
H10	C6	N1	H8	24.1°	120.0°
H13	C11	C10	H12	4.6°	0.3°
H11	C9	C10	H12	1.7°	0.1°
H1	C1	H2	H3	120.0°	120.0°

Release date:	2024-02-07
Definition date:	2023-08-03
Last modified:	2024-02-02
Release status:	REL
Processing site:	PDBE
Derived from:	8Q34