M59

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N5	C4	doub	1.32Å	1.34Å	Aromatic
N5	C6	sing	1.33Å	1.35Å	Aromatic
C4	N3	sing	1.32Å	1.33Å	Aromatic
N8	C6	sing	1.38Å	1.50Å
C6	C7	doub	1.41Å	1.40Å	Aromatic
N3	C2	doub	1.33Å	1.36Å	Aromatic
C7	C2	sing	1.41Å	1.39Å	Aromatic
C7	N14	sing	1.35Å	1.36Å	Aromatic
C2	N18	sing	1.37Å	1.35Å	Aromatic
N14	C15	doub	1.30Å	1.36Å	Aromatic
N18	C1	sing	1.47Å	1.49Å
N18	C15	sing	1.36Å	1.35Å	Aromatic
C1	C3	sing	1.55Å	1.53Å
C1	C10	sing	1.56Å	1.50Å
C3	C5	sing	1.56Å	1.53Å
C10	C9	sing	1.56Å	1.52Å
C10	C11	sing	1.57Å	1.52Å
C9	C8	sing	1.55Å	1.53Å
C5	C11	sing	1.57Å	1.51Å
C5	C8	sing	1.56Å	1.51Å
C5	C12	sing	1.53Å	1.54Å
C12	O13	sing	1.43Å	1.44Å
C4	H1	sing	1.08Å	1.08Å
N8	H2	sing	0.97Å	1.00Å
N8	H3	sing	0.97Å	1.00Å
C15	H4	sing	1.08Å	1.08Å
C1	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C3	H7	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C8	H9	sing	1.09Å	1.10Å
C9	H10	sing	1.09Å	1.10Å
C9	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
C12	H15	sing	1.09Å	1.10Å
C12	H16	sing	1.09Å	1.10Å
O13	H17	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4	N5	C6	121.0°	121.2°
N5	C4	N3	122.0°	122.5°
N5	C4	H1	119.0°	118.8°
N5	C6	N8	118.5°	120.8°
N5	C6	C7	118.3°	118.5°
C4	N3	C2	120.4°	120.7°
N3	C4	H1	119.0°	118.8°
N8	C6	C7	123.2°	120.8°
C6	N8	H2	109.5°	120.0°
C6	N8	H3	109.5°	120.0°
C6	C7	C2	119.6°	118.1°
C6	C7	N14	133.7°	134.7°
N3	C2	C7	118.8°	119.1°
N3	C2	N18	132.6°	135.0°
C2	C7	N14	106.7°	107.2°
C7	C2	N18	108.6°	105.9°
C7	N14	C15	107.6°	109.4°
C2	N18	C1	128.0°	126.2°
C2	N18	C15	107.1°	107.5°
N14	C15	N18	109.9°	110.0°
N14	C15	H4	125.0°	125.0°
C1	N18	C15	124.8°	126.3°
N18	C1	C3	109.0°	110.4°
N18	C1	C10	109.2°	110.4°
N18	C1	H5	112.5°	110.4°
N18	C15	H4	125.1°	125.0°
C3	C1	C10	101.6°	104.6°
C1	C3	C5	103.4°	104.7°
C3	C1	H5	111.8°	110.4°
C1	C3	H6	111.0°	110.4°
C1	C3	H7	111.0°	110.4°
C1	C10	C9	108.1°	104.5°
C1	C10	C11	102.1°	100.6°
C10	C1	H5	112.2°	110.5°
C1	C10	H12	114.6°	115.9°
C3	C5	C11	103.8°	100.7°
C3	C5	C8	107.0°	104.5°
C3	C5	C12	116.6°	115.9°
C5	C3	H6	111.0°	110.4°
C5	C3	H7	111.0°	110.4°
C9	C10	C11	102.1°	100.6°
C10	C9	C8	103.7°	104.7°
C10	C9	H10	110.9°	110.4°
C10	C9	H11	110.9°	110.5°
C9	C10	H12	114.3°	116.0°
C10	C11	C5	93.4°	96.1°
C11	C10	H12	114.4°	116.9°
C10	C11	H13	113.3°	112.0°
C10	C11	H14	113.3°	112.0°
C9	C8	C5	101.3°	104.6°
C9	C8	H8	111.4°	110.4°
C9	C8	H9	111.4°	110.5°
C8	C9	H10	110.9°	110.4°
C8	C9	H11	110.9°	110.4°
C11	C5	C8	101.2°	100.7°
C11	C5	C12	115.1°	116.2°
C5	C11	H13	113.3°	112.1°
C5	C11	H14	113.3°	112.1°
C8	C5	C12	111.6°	116.5°
C5	C8	H8	111.5°	110.4°
C5	C8	H9	111.5°	110.4°
C5	C12	O13	112.8°	109.5°
C5	C12	H15	108.6°	109.5°
C5	C12	H16	108.6°	109.5°
O13	C12	H15	108.6°	109.5°
O13	C12	H16	108.6°	109.5°
C12	O13	H17	109.5°	114.0°
H2	N8	H3	109.5°	120.0°
H6	C3	H7	109.5°	110.5°
H8	C8	H9	109.5°	110.4°
H10	C9	H11	109.4°	110.3°
H13	C11	H14	109.5°	111.8°
H15	C12	H16	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N5	C4	N3	H1	180.0°	180.0°
C4	N5	C6	N8	179.3°	180.0°
C4	N5	C6	C7	0.1°	0.3°
N5	C4	N3	C2	1.2°	0.0°
C6	N5	C4	N3	0.4°	0.0°
N5	C6	N8	C7	179.4°	179.7°
N5	C6	C7	C2	0.0°	0.6°
N5	C6	C7	N14	179.7°	180.0°
C6	N5	C4	H1	179.6°	180.0°
N5	C6	N8	H2	0.0°	0.0°
N5	C6	N8	H3	120.0°	180.0°
C4	N3	C2	C7	1.3°	0.3°
C4	N3	C2	N18	180.0°	180.0°
N8	C6	C7	C2	179.5°	179.8°
N8	C6	C7	N14	0.2°	0.3°
C6	N8	H2	H3	120.0°	180.0°
C6	C7	C2	N3	0.8°	0.6°
C6	C7	C2	N14	179.8°	179.6°
C6	C7	C2	N18	179.7°	179.6°
C6	C7	N14	C15	180.0°	180.0°
C7	C6	N8	H2	179.4°	179.7°
C7	C6	N8	H3	60.5°	0.4°
N3	C2	C7	N18	179.0°	179.8°
N3	C2	C7	N14	179.0°	179.9°
N3	C2	N18	C1	0.6°	0.1°
N3	C2	N18	C15	179.2°	179.4°
C2	N3	C4	H1	178.8°	179.9°
C2	C7	N14	C15	0.3°	0.5°
C7	C2	N18	C1	179.4°	179.7°
C7	C2	N18	C15	0.4°	0.4°
N14	C7	C2	N18	0.0°	0.1°
C7	N14	C15	N18	0.6°	0.8°
C7	N14	C15	H4	179.4°	180.0°
C2	N18	C15	N14	0.6°	0.7°
C2	N18	C1	C15	179.8°	179.2°
C2	N18	C1	C3	145.2°	125.9°
C2	N18	C1	C10	104.6°	118.8°
C2	N18	C15	H4	179.4°	180.0°
C2	N18	C1	H5	20.7°	3.6°
N14	C15	N18	C1	179.2°	179.9°
N14	C15	N18	H4	180.0°	179.2°
N18	C1	C3	C10	115.2°	118.8°
N18	C1	C3	H5	124.9°	122.3°
N18	C1	C10	H5	125.4°	122.3°
N18	C1	C3	C5	106.1°	118.8°
N18	C1	C10	C9	179.6°	170.9°
N18	C1	C10	C11	72.5°	85.1°
C1	N18	C15	H4	0.8°	0.7°
N18	C1	C3	H6	134.8°	122.4°
N18	C1	C3	H7	12.9°	0.0°
N18	C1	C10	H12	51.7°	42.1°
C15	N18	C1	C3	34.6°	53.3°
C15	N18	C1	C10	75.6°	61.9°
C15	N18	C1	H5	159.1°	175.7°
C3	C1	C10	H5	119.6°	118.9°
C1	C3	C5	H6	119.0°	118.8°
C1	C3	C5	H7	119.0°	118.8°
C3	C1	C10	C9	64.6°	70.2°
C3	C1	C10	C11	42.5°	33.8°
C1	C3	C5	C11	27.4°	33.8°
C1	C3	C5	C8	79.2°	70.3°
C1	C3	C5	C12	155.1°	160.0°
C1	C3	H6	H7	122.8°	122.3°
C3	C1	C10	H12	166.7°	160.9°
C10	C1	C3	C5	9.1°	0.0°
C1	C10	C9	C11	107.1°	104.0°
C1	C10	C9	H12	128.8°	128.9°
C1	C10	C11	H12	124.3°	126.4°
C1	C10	C9	C8	77.6°	70.2°
C1	C10	C11	C5	57.9°	53.5°
C10	C1	C3	H6	109.9°	118.8°
C10	C1	C3	H7	128.1°	118.8°
C1	C10	C9	H10	163.3°	48.6°
C1	C10	C9	H11	41.5°	170.9°
C1	C10	C11	H13	59.3°	170.3°
C1	C10	C11	H14	175.1°	63.3°
C3	C5	C11	C10	51.3°	53.6°
C3	C5	C8	C9	66.1°	70.3°
C3	C5	C11	C8	110.8°	107.1°
C3	C5	C11	C12	128.6°	126.1°
C3	C5	C8	C12	128.7°	129.3°
C3	C5	C12	O13	88.8°	61.0°
C5	C3	C1	H5	129.0°	118.9°
C5	C3	H6	H7	122.8°	122.4°
C3	C5	C8	H8	175.3°	48.5°
C3	C5	C8	H9	52.6°	170.8°
C3	C5	C11	H13	65.9°	170.3°
C3	C5	C11	H14	168.6°	63.1°
C3	C5	C12	H15	150.7°	59.0°
C3	C5	C12	H16	31.6°	179.0°
C9	C10	C11	H12	124.0°	126.5°
C10	C9	C8	H10	119.1°	118.8°
C10	C9	C8	H11	119.1°	118.9°
C9	C10	C11	C5	53.8°	53.5°
C10	C9	C8	C5	7.4°	0.0°
C9	C10	C1	H5	54.9°	48.6°
C10	C9	C8	H8	111.3°	118.8°
C10	C9	C8	H9	126.1°	118.8°
C10	C9	H10	H11	122.6°	122.4°
C9	C10	C11	H13	171.0°	63.2°
C9	C10	C11	H14	63.4°	170.3°
C11	C10	C9	C8	29.6°	33.7°
C10	C11	C5	H13	117.2°	116.7°
C10	C11	C5	H14	117.2°	116.7°
C10	C11	C5	C8	59.5°	53.6°
C10	C11	C5	C12	180.0°	179.6°
C11	C10	C1	H5	162.1°	152.6°
C11	C10	C9	H10	89.5°	152.5°
C11	C10	C9	H11	148.7°	85.1°
C10	C11	H13	H14	127.6°	126.5°
C9	C8	C5	C11	42.3°	33.8°
C9	C8	C5	H8	118.7°	118.8°
C9	C8	C5	H9	118.7°	118.9°
C9	C8	C5	C12	165.3°	160.4°
C9	C8	H8	H9	123.7°	122.5°
C8	C9	H10	H11	122.7°	122.3°
C8	C9	C10	H12	153.6°	160.9°
C11	C5	C8	C12	123.0°	126.6°
C11	C5	C12	O13	33.1°	179.0°
C11	C5	C3	H6	146.4°	152.6°
C11	C5	C3	H7	91.7°	85.0°
C11	C5	C8	H8	76.4°	152.6°
C11	C5	C8	H9	160.9°	85.1°
C5	C11	C10	H12	177.8°	180.0°
C5	C11	H13	H14	127.6°	126.8°
C11	C5	C12	H15	87.4°	59.0°
C11	C5	C12	H16	153.6°	61.0°
C8	C5	C12	O13	147.8°	62.6°
C8	C5	C3	H6	39.9°	48.5°
C8	C5	C3	H7	161.8°	170.9°
C5	C8	H8	H9	123.8°	122.3°
C5	C8	C9	H10	126.5°	118.8°
C5	C8	C9	H11	111.7°	118.9°
C8	C5	C11	H13	176.7°	63.1°
C8	C5	C11	H14	57.8°	170.3°
C8	C5	C12	H15	27.3°	177.4°
C8	C5	C12	H16	91.7°	57.4°
C5	C12	O13	H15	120.5°	120.0°
C5	C12	O13	H16	120.5°	120.0°
C12	C5	C3	H6	85.9°	81.2°
C12	C5	C3	H7	36.1°	41.3°
C12	C5	C8	H8	46.6°	80.8°
C12	C5	C8	H9	76.1°	41.5°
C12	C5	C11	H13	62.8°	63.7°
C12	C5	C11	H14	62.8°	62.9°
C5	C12	H15	H16	118.5°	120.0°
C5	C12	O13	H17	180.0°	180.0°
O13	C12	H15	H16	118.5°	120.0°
H5	C1	C3	H6	9.9°	0.1°
H5	C1	C3	H7	112.0°	122.3°
H5	C1	C10	H12	73.7°	80.3°
H8	C8	C9	H10	7.8°	0.0°
H8	C8	C9	H11	129.6°	122.3°
H9	C8	C9	H10	114.8°	122.4°
H9	C8	C9	H11	7.0°	0.1°
H10	C9	C10	H12	34.5°	80.3°
H11	C9	C10	H12	87.3°	42.0°
H12	C10	C11	H13	65.0°	63.3°
H12	C10	C11	H14	60.6°	63.2°
H15	C12	O13	H17	59.5°	60.0°
H16	C12	O13	H17	59.5°	60.0°

Release date:	2015-07-15
Definition date:	2015-02-19
Last modified:	2015-07-10
Release status:	REL
Processing site:	EBI
Derived from:	4YC4