R9W

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C3	sing	1.53Å	1.50Å
C2	C1	sing	1.53Å	1.52Å
C3	C4	sing	1.51Å	1.47Å
C1	C6	sing	1.53Å	1.50Å
C4	N1	doub	1.33Å	1.32Å	Aromatic
C4	C5	sing	1.37Å	1.43Å	Aromatic
C6	C5	sing	1.51Å	1.50Å
N1	C12	sing	1.32Å	1.37Å	Aromatic
C5	C7	doub	1.40Å	1.43Å	Aromatic
C12	C8	doub	1.38Å	1.44Å	Aromatic
C12	C11	sing	1.52Å	1.57Å
C7	C8	sing	1.39Å	1.33Å	Aromatic
C7	N2	sing	1.39Å	1.46Å
C8	C9	sing	1.51Å	1.53Å
C11	C10	sing	1.54Å	1.59Å
C9	C10	sing	1.54Å	1.55Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C6	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
C11	H13	sing	1.09Å	1.10Å
C11	H14	sing	1.09Å	1.10Å
N2	H15	sing	0.97Å	1.00Å
N2	H16	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	C2	C1	116.8°	108.4°
C2	C3	C4	117.2°	110.6°
C3	C2	H3	107.6°	109.7°
C3	C2	H4	107.6°	109.6°
C2	C3	H5	107.5°	109.3°
C2	C3	H6	107.5°	109.3°
C2	C1	C6	112.1°	108.4°
C2	C1	H1	108.8°	109.7°
C2	C1	H2	108.8°	109.8°
C1	C2	H3	107.6°	109.6°
C1	C2	H4	107.6°	109.7°
C3	C4	N1	119.7°	117.6°
C3	C4	C5	118.3°	122.3°
C4	C3	H5	107.5°	109.2°
C4	C3	H6	107.5°	109.2°
C1	C6	C5	117.6°	110.6°
C6	C1	H1	108.8°	109.7°
C6	C1	H2	108.8°	109.7°
C1	C6	H7	107.4°	109.3°
C1	C6	H8	107.4°	109.3°
N1	C4	C5	122.0°	120.2°
C4	N1	C12	120.7°	122.9°
C4	C5	C6	123.3°	122.9°
C4	C5	C7	115.1°	119.0°
C6	C5	C7	121.6°	118.1°
C5	C6	H7	107.4°	109.2°
C5	C6	H8	107.4°	109.2°
N1	C12	C8	121.8°	120.1°
N1	C12	C11	130.2°	130.3°
C5	C7	C8	124.5°	118.9°
C5	C7	N2	114.3°	120.6°
C8	C12	C11	108.0°	109.6°
C12	C8	C7	115.9°	119.0°
C12	C8	C9	111.3°	110.0°
C12	C11	C10	104.7°	105.2°
C12	C11	H13	110.7°	110.3°
C12	C11	H14	110.7°	110.4°
C8	C7	N2	121.2°	120.5°
C7	C8	C9	132.8°	131.0°
C7	N2	H15	109.5°	119.9°
C7	N2	H16	109.5°	120.0°
C8	C9	C10	105.6°	105.1°
C8	C9	H9	110.4°	110.4°
C8	C9	H10	110.4°	110.3°
C11	C10	C9	104.2°	102.3°
C11	C10	H11	110.8°	110.8°
C11	C10	H12	110.8°	111.0°
C10	C11	H13	110.6°	110.3°
C10	C11	H14	110.6°	110.3°
C10	C9	H9	110.4°	110.3°
C10	C9	H10	110.4°	110.3°
C9	C10	H11	110.8°	110.8°
C9	C10	H12	110.8°	110.8°
H1	C1	H2	109.5°	109.7°
H3	C2	H4	109.5°	109.8°
H5	C3	H6	109.5°	109.3°
H7	C6	H8	109.5°	109.2°
H9	C9	H10	109.5°	110.3°
H11	C10	H12	109.5°	110.7°
H13	C11	H14	109.5°	110.3°
H15	N2	H16	109.5°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	C2	C1	H3	121.1°	119.7°
C3	C2	C1	H4	121.1°	119.7°
C2	C3	C4	H5	121.1°	120.3°
C2	C3	C4	H6	121.1°	120.3°
C3	C2	C1	C6	45.1°	69.8°
C2	C3	C4	N1	163.5°	162.1°
C2	C3	C4	C5	14.8°	17.9°
C3	C2	C1	H1	75.3°	49.9°
C3	C2	C1	H2	165.4°	170.5°
C3	C2	H3	H4	116.7°	120.5°
C2	C3	H5	H6	116.5°	119.5°
C1	C2	C3	C4	38.7°	51.3°
C2	C1	C6	H1	120.4°	119.7°
C2	C1	C6	H2	120.4°	119.8°
C2	C1	C6	C5	29.2°	50.8°
C2	C1	H1	H2	118.8°	120.6°
C1	C2	H3	H4	116.7°	120.5°
C1	C2	C3	H5	159.8°	171.5°
C1	C2	C3	H6	82.4°	69.0°
C2	C1	C6	H7	150.3°	171.1°
C2	C1	C6	H8	92.0°	69.5°
C3	C4	N1	C5	178.3°	180.0°
C3	C4	C5	C6	0.6°	0.7°
C3	C4	N1	C12	179.6°	179.7°
C3	C4	C5	C7	179.9°	179.6°
C4	C3	C2	H3	159.7°	68.4°
C4	C3	C2	H4	82.4°	171.0°
C4	C3	H5	H6	116.4°	119.4°
C1	C6	C5	C4	7.5°	17.5°
C1	C6	C5	H7	121.2°	120.3°
C1	C6	C5	H8	121.2°	120.3°
C1	C6	C5	C7	171.7°	162.7°
C6	C1	H1	H2	118.8°	120.5°
C6	C1	C2	H3	166.1°	49.9°
C6	C1	C2	H4	76.0°	170.5°
C1	C6	H7	H8	116.3°	119.5°
N1	C4	C5	C6	178.9°	179.3°
N1	C4	C5	C7	1.8°	0.4°
C4	N1	C12	C8	1.1°	0.1°
C4	N1	C12	C11	178.7°	180.0°
N1	C4	C3	H5	42.4°	41.8°
N1	C4	C3	H6	75.3°	77.6°
C4	C5	C6	C7	179.2°	179.8°
C5	C4	N1	C12	2.1°	0.3°
C4	C5	C7	C8	0.7°	0.3°
C4	C5	C7	N2	179.6°	179.8°
C5	C4	C3	H5	135.9°	138.2°
C5	C4	C3	H6	106.3°	102.4°
C4	C5	C6	H7	128.7°	137.8°
C4	C5	C6	H8	113.7°	102.7°
C6	C5	C7	C8	179.9°	179.5°
C6	C5	C7	N2	0.3°	0.4°
C5	C6	C1	H1	91.2°	68.9°
C5	C6	C1	H2	149.5°	170.6°
C5	C6	H7	H8	116.3°	119.4°
N1	C12	C8	C11	179.9°	180.0°
N1	C12	C8	C7	0.0°	0.1°
N1	C12	C8	C9	179.8°	179.9°
N1	C12	C11	C10	165.2°	162.7°
N1	C12	C11	H13	75.6°	43.8°
N1	C12	C11	H14	46.0°	78.3°
C5	C7	C8	C12	0.2°	0.0°
C5	C7	C8	N2	179.7°	179.9°
C5	C7	C8	C9	179.9°	180.0°
C7	C5	C6	H7	50.5°	42.4°
C7	C5	C6	H8	67.1°	77.0°
C5	C7	N2	H15	180.0°	0.0°
C5	C7	N2	H16	60.0°	180.0°
C12	C8	C7	C9	179.7°	179.9°
C12	C8	C7	N2	179.6°	180.0°
C8	C12	C11	C10	14.7°	17.3°
C12	C8	C9	C10	15.7°	17.0°
C12	C8	C9	H9	135.1°	136.0°
C12	C8	C9	H10	103.7°	101.9°
C8	C12	C11	H13	104.5°	136.2°
C8	C12	C11	H14	133.9°	101.7°
C11	C12	C8	C7	179.9°	179.9°
C11	C12	C8	C9	0.3°	0.1°
C12	C11	C10	H13	119.3°	118.9°
C12	C11	C10	H14	119.2°	119.1°
C12	C11	C10	C9	23.6°	26.3°
C12	C11	C10	H11	142.7°	91.9°
C12	C11	C10	H12	95.6°	144.6°
C12	C11	H13	H14	122.2°	122.2°
C7	C8	C9	C10	164.5°	162.9°
C7	C8	C9	H9	45.2°	43.9°
C7	C8	C9	H10	76.1°	78.2°
C8	C7	N2	H15	0.2°	179.9°
C8	C7	N2	H16	120.3°	0.1°
N2	C7	C8	C9	0.1°	0.1°
C7	N2	H15	H16	120.0°	180.0°
C8	C9	C10	C11	23.9°	26.2°
C8	C9	C10	H9	119.4°	119.0°
C8	C9	C10	H10	119.4°	118.9°
C8	C9	H9	H10	121.8°	122.2°
C8	C9	C10	H11	143.0°	92.0°
C8	C9	C10	H12	95.3°	144.6°
C11	C10	C9	H11	119.2°	118.2°
C11	C10	C9	H12	119.1°	118.4°
C11	C10	C9	H9	143.2°	145.2°
C11	C10	C9	H10	95.5°	92.7°
C11	C10	H11	H12	122.4°	123.6°
C10	C11	H13	H14	122.2°	122.1°
C10	C9	H9	H10	121.8°	122.1°
C9	C10	H11	H12	122.4°	123.4°
C9	C10	C11	H13	95.7°	145.2°
C9	C10	C11	H14	142.8°	92.7°
H1	C1	C2	H3	45.7°	169.6°
H1	C1	C2	H4	163.6°	69.8°
H1	C1	C6	H7	30.0°	51.3°
H1	C1	C6	H8	147.6°	170.8°
H2	C1	C2	H3	73.5°	69.8°
H2	C1	C2	H4	44.4°	50.8°
H2	C1	C6	H7	89.3°	69.1°
H2	C1	C6	H8	28.4°	50.3°
H3	C2	C3	H5	79.2°	51.8°
H3	C2	C3	H6	38.6°	171.3°
H4	C2	C3	H5	38.7°	68.8°
H4	C2	C3	H6	156.5°	50.7°
H9	C9	C10	H11	97.6°	27.0°
H9	C9	C10	H12	24.1°	96.4°
H10	C9	C10	H11	23.6°	149.1°
H10	C9	C10	H12	145.3°	25.7°
H11	C10	C11	H13	23.5°	27.0°
H11	C10	C11	H14	98.0°	149.1°
H12	C10	C11	H13	145.1°	96.5°
H12	C10	C11	H14	23.7°	25.6°

Release date:	2020-12-02
Definition date:	2020-09-21
Last modified:	2020-11-27
Release status:	REL
Processing site:	PDBE
Derived from:	7AF0