SI5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C17	N4	sing	1.46Å	1.46Å
N4	C16	sing	1.35Å	1.34Å	Aromatic
N4	N3	sing	1.40Å	1.39Å	Aromatic
C16	C10	doub	1.35Å	1.40Å	Aromatic
N3	C15	doub	1.31Å	1.32Å	Aromatic
C10	C15	sing	1.40Å	1.43Å	Aromatic
C10	C8	sing	1.51Å	1.49Å
C8	C9	sing	1.53Å	1.52Å
C8	O1	sing	1.43Å	1.40Å
C9	C12	sing	1.53Å	1.53Å
C12	C13	sing	1.53Å	1.53Å
C12	C11	sing	1.52Å	1.56Å
C13	S1	sing	1.81Å	1.81Å
O1	C7	sing	1.43Å	1.43Å
F1	C6	sing	1.35Å	1.35Å
S1	C14	sing	1.76Å	1.80Å
C7	C11	sing	1.53Å	1.57Å
C11	C1	sing	1.51Å	1.54Å
C11	N1	sing	1.45Å	1.48Å
C6	C1	doub	1.38Å	1.39Å	Aromatic
C6	C5	sing	1.38Å	1.37Å	Aromatic
C14	N1	doub	1.27Å	1.31Å
C14	N2	sing	1.38Å	1.34Å
C1	C2	sing	1.38Å	1.39Å	Aromatic
C5	C4	doub	1.38Å	1.37Å	Aromatic
C2	C3	doub	1.38Å	1.38Å	Aromatic
C4	C3	sing	1.39Å	1.36Å	Aromatic
C4	F2	sing	1.35Å	1.36Å
C2	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C5	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.09Å	1.10Å
C7	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
C9	H7	sing	1.09Å	1.10Å
C9	H8	sing	1.09Å	1.10Å
C12	H9	sing	1.09Å	1.10Å
C13	H10	sing	1.09Å	1.10Å
C13	H11	sing	1.09Å	1.10Å
N2	H12	sing	0.97Å	1.00Å
N2	H13	sing	0.97Å	1.00Å
C15	H14	sing	1.08Å	1.08Å
C16	H15	sing	1.08Å	1.08Å
C17	H16	sing	1.09Å	1.10Å
C17	H17	sing	1.09Å	1.10Å
C17	H18	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C17	N4	C16	127.9°	126.0°
C17	N4	N3	119.7°	126.0°
N4	C17	H16	109.5°	109.5°
N4	C17	H17	109.5°	109.5°
N4	C17	H18	109.5°	109.5°
C16	N4	N3	112.5°	107.9°
N4	C16	C10	106.4°	107.7°
N4	C16	H15	126.8°	126.1°
N4	N3	C15	105.3°	108.2°
C16	C10	C15	105.2°	107.9°
C16	C10	C8	128.1°	126.0°
C10	C16	H15	126.8°	126.1°
N3	C15	C10	110.7°	108.2°
N3	C15	H14	124.7°	126.0°
C15	C10	C8	126.7°	126.1°
C10	C15	H14	124.7°	125.9°
C10	C8	C9	111.7°	109.5°
C10	C8	O1	104.7°	109.4°
C10	C8	H6	110.3°	109.5°
C9	C8	O1	108.4°	109.4°
C8	C9	C12	108.1°	109.1°
C9	C8	H6	110.0°	109.5°
C8	C9	H7	109.8°	109.5°
C8	C9	H8	109.8°	109.6°
C8	O1	C7	111.9°	114.2°
O1	C8	H6	111.7°	109.4°
C9	C12	C13	112.1°	109.4°
C9	C12	C11	110.9°	109.4°
C12	C9	H7	109.8°	109.5°
C12	C9	H8	109.8°	109.5°
C9	C12	H9	107.6°	109.5°
C13	C12	C11	111.2°	109.6°
C12	C13	S1	115.6°	108.0°
C13	C12	H9	107.7°	109.5°
C12	C13	H10	107.9°	109.7°
C12	C13	H11	107.9°	109.8°
C12	C11	C7	110.8°	109.3°
C12	C11	C1	110.4°	108.2°
C12	C11	N1	113.9°	112.6°
C11	C12	H9	107.2°	109.5°
C13	S1	C14	100.2°	99.6°
S1	C13	H10	107.9°	109.8°
S1	C13	H11	107.9°	109.8°
O1	C7	C11	111.6°	109.3°
O1	C7	H4	108.9°	109.5°
O1	C7	H5	108.9°	109.6°
F1	C6	C1	118.6°	120.0°
F1	C6	C5	117.8°	120.0°
S1	C14	N1	128.1°	123.6°
S1	C14	N2	111.8°	118.1°
C7	C11	C1	108.9°	108.2°
C7	C11	N1	101.6°	110.2°
C11	C7	H4	108.9°	109.5°
C11	C7	H5	109.0°	109.5°
C1	C11	N1	110.8°	108.2°
C11	C1	C6	125.1°	120.0°
C11	C1	C2	118.5°	120.0°
C11	N1	C14	123.8°	129.5°
C1	C6	C5	123.6°	120.0°
C6	C1	C2	116.4°	120.0°
C6	C5	C4	116.8°	119.9°
C6	C5	H3	121.6°	120.1°
N1	C14	N2	120.1°	118.3°
C14	N2	H12	120.0°	120.0°
C14	N2	H13	120.0°	120.0°
C1	C2	C3	121.8°	120.1°
C1	C2	H1	119.1°	119.9°
C5	C4	C3	123.1°	120.0°
C5	C4	F2	118.3°	120.0°
C4	C5	H3	121.6°	120.0°
C2	C3	C4	118.2°	120.0°
C3	C2	H1	119.1°	120.0°
C2	C3	H2	120.9°	120.0°
C3	C4	F2	118.6°	120.0°
C4	C3	H2	120.9°	120.0°
H4	C7	H5	109.5°	109.5°
H7	C9	H8	109.5°	109.6°
H10	C13	H11	109.4°	109.8°
H12	N2	H13	120.0°	120.0°
H16	C17	H17	109.5°	109.4°
H16	C17	H18	109.5°	109.5°
H17	C17	H18	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C17	N4	C16	N3	179.8°	179.6°
C17	N4	C16	C10	179.9°	180.0°
C17	N4	N3	C15	179.7°	179.9°
C17	N4	C16	H15	0.1°	0.4°
N4	C17	H16	H17	120.0°	120.0°
N4	C17	H16	H18	120.0°	120.1°
N4	C17	H17	H18	120.0°	120.0°
N4	C16	C10	H15	180.0°	179.5°
C16	N4	N3	C15	0.1°	0.2°
N4	C16	C10	C15	0.2°	0.4°
N4	C16	C10	C8	179.0°	179.9°
C16	N4	C17	H16	179.8°	90.1°
C16	N4	C17	H17	60.2°	150.0°
C16	N4	C17	H18	59.8°	30.0°
N3	N4	C16	C10	0.1°	0.4°
N4	N3	C15	C10	0.3°	0.0°
N4	N3	C15	H14	179.7°	180.0°
N3	N4	C16	H15	179.9°	179.9°
N3	N4	C17	H16	0.0°	90.4°
N3	N4	C17	H17	120.0°	29.5°
N3	N4	C17	H18	120.0°	149.6°
C16	C10	C15	N3	0.3°	0.3°
C16	C10	C15	C8	179.3°	179.6°
C16	C10	C8	C9	27.0°	99.7°
C16	C10	C8	O1	144.1°	140.3°
C16	C10	C8	H6	95.6°	20.4°
C16	C10	C15	H14	179.7°	179.8°
N3	C15	C10	H14	180.0°	179.9°
N3	C15	C10	C8	179.0°	179.9°
C15	C10	C8	C9	152.1°	79.9°
C15	C10	C8	O1	35.0°	40.1°
C15	C10	C8	H6	85.2°	160.0°
C15	C10	C16	H15	179.8°	180.0°
C10	C8	C9	O1	114.8°	120.0°
C10	C8	C9	H6	122.8°	120.1°
C10	C8	O1	H6	119.3°	120.0°
C10	C8	C9	C12	179.3°	177.3°
C10	C8	O1	C7	170.9°	178.8°
C10	C8	C9	H7	59.6°	62.9°
C10	C8	C9	H8	60.9°	57.3°
C8	C10	C15	H14	1.1°	0.1°
C8	C10	C16	H15	1.0°	0.4°
C9	C8	O1	H6	121.3°	120.0°
C8	C9	C12	H7	119.8°	119.8°
C8	C9	C12	H8	119.8°	120.0°
C8	C9	C12	C13	179.3°	176.8°
C8	C9	C12	C11	54.4°	56.7°
C9	C8	O1	C7	69.8°	61.2°
C8	C9	H7	H8	120.6°	120.2°
C8	C9	C12	H9	62.6°	63.2°
O1	C8	C9	C12	65.9°	57.3°
C8	O1	C7	C11	59.8°	61.1°
C8	O1	C7	H4	179.9°	179.0°
C8	O1	C7	H5	60.5°	58.8°
O1	C8	C9	H7	174.4°	177.1°
O1	C8	C9	H8	53.9°	62.6°
C9	C12	C13	C11	124.7°	119.9°
C9	C12	C13	H9	118.1°	120.0°
C9	C12	C11	H9	117.1°	120.0°
C9	C12	C13	S1	66.9°	49.7°
C9	C12	C11	C7	45.4°	56.9°
C9	C12	C11	C1	166.1°	174.5°
C9	C12	C11	N1	68.5°	65.9°
C12	C9	C8	H6	56.5°	62.6°
C12	C9	H7	H8	120.7°	120.2°
C9	C12	C13	H10	172.2°	169.3°
C9	C12	C13	H11	54.0°	69.9°
C13	C12	C11	H9	117.5°	120.1°
C12	C13	S1	H10	120.9°	119.6°
C12	C13	S1	H11	120.9°	119.6°
C12	C13	S1	C14	28.9°	47.9°
C13	C12	C11	C7	170.8°	176.8°
C13	C12	C11	C1	68.5°	65.6°
C13	C12	C11	N1	56.9°	54.0°
C13	C12	C9	H7	61.0°	63.4°
C13	C12	C9	H8	59.5°	56.8°
C12	C13	H10	H11	117.2°	120.7°
C11	C12	C13	S1	57.8°	70.2°
C12	C11	C7	O1	46.6°	57.5°
C12	C11	C7	C1	121.7°	117.7°
C12	C11	C7	N1	121.4°	124.2°
C12	C11	C1	N1	127.1°	122.3°
C12	C11	C1	C6	70.0°	58.6°
C12	C11	N1	C14	28.1°	18.9°
C12	C11	C1	C2	110.5°	121.7°
C12	C11	C7	H4	166.9°	177.4°
C12	C11	C7	H5	73.7°	62.5°
C11	C12	C9	H7	174.1°	176.6°
C11	C12	C9	H8	65.4°	63.2°
C11	C12	C13	H10	63.1°	49.4°
C11	C12	C13	H11	178.7°	170.2°
C13	S1	C14	N1	0.1°	16.5°
C13	S1	C14	N2	180.0°	164.1°
S1	C13	C12	H9	175.0°	169.7°
S1	C13	H10	H11	117.2°	120.7°
O1	C7	C11	H4	120.3°	120.0°
O1	C7	C11	H5	120.3°	120.0°
O1	C7	C11	C1	168.3°	175.1°
O1	C7	C11	N1	74.8°	66.7°
O1	C7	H4	H5	119.0°	120.2°
C7	O1	C8	H6	51.6°	58.8°
F1	C6	C1	C11	2.3°	0.3°
F1	C6	C1	C5	178.9°	180.0°
F1	C6	C1	C2	178.2°	180.0°
F1	C6	C5	C4	178.4°	180.0°
F1	C6	C5	H3	1.6°	0.0°
S1	C14	N1	C11	0.1°	2.5°
S1	C14	N1	N2	180.0°	179.4°
C14	S1	C13	H10	92.0°	71.7°
C14	S1	C13	H11	149.9°	167.5°
S1	C14	N2	H12	0.0°	0.0°
S1	C14	N2	H13	180.0°	180.0°
C7	C11	C1	N1	110.9°	119.4°
C7	C11	C1	C6	51.9°	59.7°
C7	C11	N1	C14	147.3°	141.2°
C7	C11	C1	C2	127.6°	120.0°
C11	C7	H4	H5	119.1°	120.0°
C7	C11	C12	H9	71.8°	63.1°
C11	C1	C6	C2	179.5°	179.7°
C11	C1	C6	C5	178.8°	179.7°
C1	C11	N1	C14	97.1°	100.7°
C11	C1	C2	C3	179.2°	179.7°
C11	C1	C2	H1	0.8°	0.3°
C1	C11	C7	H4	71.4°	64.9°
C1	C11	C7	H5	48.0°	55.1°
C1	C11	C12	H9	49.0°	54.5°
N1	C11	C1	C6	162.9°	179.1°
C11	N1	C14	N2	179.9°	178.1°
N1	C11	C1	C2	16.6°	0.6°
N1	C11	C7	H4	45.5°	53.2°
N1	C11	C7	H5	164.9°	173.3°
N1	C11	C12	H9	174.4°	174.1°
C1	C6	C5	C4	0.5°	0.0°
C6	C1	C2	C3	0.3°	0.0°
C6	C1	C2	H1	179.7°	180.0°
C1	C6	C5	H3	179.5°	179.9°
C5	C6	C1	C2	0.7°	0.0°
C6	C5	C4	H3	180.0°	180.0°
C6	C5	C4	C3	0.2°	0.0°
C6	C5	C4	F2	179.5°	179.9°
N1	C14	N2	H12	180.0°	179.5°
N1	C14	N2	H13	0.0°	0.6°
C14	N2	H12	H13	180.0°	179.9°
C1	C2	C3	H1	180.0°	180.0°
C1	C2	C3	C4	0.3°	0.0°
C1	C2	C3	H2	179.8°	179.9°
C5	C4	C3	C2	0.5°	0.0°
C5	C4	C3	F2	179.7°	180.0°
C5	C4	C3	H2	179.5°	180.0°
C2	C3	C4	H2	180.0°	179.9°
C2	C3	C4	F2	179.2°	180.0°
C4	C3	C2	H1	179.8°	180.0°
C3	C4	C5	H3	179.8°	179.9°
F2	C4	C3	H2	0.8°	0.0°
F2	C4	C5	H3	0.5°	0.1°
H1	C2	C3	H2	0.2°	0.0°
H6	C8	C9	H7	63.3°	57.2°
H6	C8	C9	H8	176.3°	177.4°
H7	C9	C12	H9	57.2°	56.6°
H8	C9	C12	H9	177.6°	176.8°
H9	C12	C13	H10	54.1°	70.7°
H9	C12	C13	H11	64.1°	50.1°
H16	C17	H17	H18	120.0°	120.0°

Release date:	2015-04-01
Definition date:	2015-01-26
Last modified:	2015-03-27
Release status:	REL
Processing site:	RCSB
Derived from:	4XRY