XTZ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C1	sing	1.37Å	1.35Å
N2	C1	sing	1.36Å	1.34Å
N2	C16	sing	1.35Å	1.33Å
C1	N3	doub	1.32Å	1.35Å
O3	C16	doub	1.22Å	1.24Å
C16	C3	sing	1.41Å	1.48Å
N3	C2	sing	1.33Å	1.35Å
C3	C2	doub	1.40Å	1.48Å
C3	N4	sing	1.36Å	1.35Å
C2	N8	sing	1.38Å	1.33Å
N4	C4	doub	1.29Å	1.36Å
N8	C15	sing	1.47Å	1.46Å
O2	S1	doub	1.42Å	1.45Å
C14	C13	doub	1.38Å	1.39Å	Aromatic
C14	C6	sing	1.39Å	1.39Å	Aromatic
C13	C9	sing	1.38Å	1.40Å	Aromatic
C4	C15	sing	1.51Å	1.52Å
C4	C5	sing	1.51Å	1.52Å
N5	C6	sing	1.40Å	1.36Å
N5	C5	sing	1.47Å	1.44Å
S1	C9	sing	1.76Å	1.62Å
S1	N6	sing	1.66Å	1.60Å
S1	O1	doub	1.42Å	1.44Å
C6	C7	doub	1.39Å	1.40Å	Aromatic
C9	C8	doub	1.38Å	1.42Å	Aromatic
N6	C10	sing	1.39Å	1.35Å
C7	C8	sing	1.38Å	1.41Å	Aromatic
C10	S2	sing	1.71Å	1.72Å	Aromatic
C10	N7	doub	1.30Å	1.36Å	Aromatic
S2	C12	sing	1.76Å	1.74Å	Aromatic
N7	C11	sing	1.32Å	1.38Å	Aromatic
C12	C11	doub	1.33Å	1.41Å	Aromatic
C15	H1	sing	1.09Å	1.10Å
N1	H3	sing	0.97Å	1.00Å
N1	H4	sing	0.97Å	1.00Å
C5	H5	sing	1.09Å	1.10Å
C5	H6	sing	1.09Å	1.10Å
N5	H7	sing	0.97Å	1.00Å
C14	H8	sing	1.08Å	1.08Å
C13	H9	sing	1.08Å	1.08Å
C8	H10	sing	1.08Å	1.08Å
C7	H11	sing	1.08Å	1.08Å
N6	H12	sing	0.97Å	1.00Å
C12	H13	sing	1.08Å	1.08Å
C11	H14	sing	1.08Å	1.08Å
N2	H15	sing	0.97Å	1.00Å
C15	H16	sing	1.09Å	1.10Å
N8	H17	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C1	N2	119.2°	119.1°
N1	C1	N3	118.9°	119.1°
C1	N1	H3	120.0°	120.0°
C1	N1	H4	120.0°	120.0°
C1	N2	C16	122.7°	120.5°
N2	C1	N3	121.9°	121.8°
C1	N2	H15	118.6°	119.8°
N2	C16	O3	119.3°	120.9°
N2	C16	C3	119.1°	118.4°
C16	N2	H15	118.7°	119.7°
C1	N3	C2	121.9°	120.9°
O3	C16	C3	121.6°	120.8°
C16	C3	C2	115.4°	118.5°
C16	C3	N4	123.5°	121.6°
N3	C2	C3	118.9°	120.0°
N3	C2	N8	120.3°	121.7°
C2	C3	N4	121.1°	119.9°
C3	C2	N8	120.7°	118.3°
C3	N4	C4	120.2°	121.8°
C2	N8	C15	121.0°	117.4°
C2	N8	H17	105.8°	121.3°
N4	C4	C15	121.9°	121.4°
N4	C4	C5	121.7°	119.3°
N8	C15	C4	115.1°	109.1°
N8	C15	H1	107.6°	109.6°
N8	C15	H16	107.6°	109.6°
C15	N8	H17	105.8°	121.3°
O2	S1	C9	110.2°	106.4°
O2	S1	N6	108.1°	106.4°
O2	S1	O1	108.5°	123.2°
C13	C14	C6	121.4°	120.0°
C14	C13	C9	120.8°	120.1°
C13	C14	H8	119.3°	120.0°
C14	C13	H9	119.6°	120.0°
C14	C6	N5	116.8°	120.1°
C14	C6	C7	119.2°	119.9°
C6	C14	H8	119.3°	120.0°
C13	C9	S1	118.0°	119.9°
C13	C9	C8	117.7°	120.1°
C9	C13	H9	119.6°	119.9°
C15	C4	C5	116.3°	119.3°
C4	C15	H1	107.6°	109.5°
C4	C15	H16	107.6°	109.5°
C4	C5	N5	120.3°	109.5°
C4	C5	H5	106.0°	109.5°
C4	C5	H6	106.0°	109.4°
C6	N5	C5	120.8°	120.0°
N5	C6	C7	124.0°	120.1°
C6	N5	H7	105.9°	120.0°
N5	C5	H5	106.0°	109.5°
N5	C5	H6	106.0°	109.5°
C5	N5	H7	105.8°	120.0°
C9	S1	N6	110.7°	107.2°
C9	S1	O1	110.8°	106.4°
S1	C9	C8	124.3°	119.9°
N6	S1	O1	108.5°	106.4°
S1	N6	C10	122.4°	120.0°
S1	N6	H12	105.4°	120.0°
C6	C7	C8	119.2°	119.9°
C6	C7	H11	120.4°	120.0°
C9	C8	C7	121.7°	120.1°
C9	C8	H10	119.2°	120.0°
N6	C10	S2	121.8°	125.0°
N6	C10	N7	125.1°	124.9°
C10	N6	H12	105.4°	120.0°
C7	C8	H10	119.1°	119.9°
C8	C7	H11	120.4°	120.1°
S2	C10	N7	113.1°	110.1°
C10	S2	C12	91.8°	90.4°
C10	N7	C11	111.1°	116.9°
S2	C12	C11	107.7°	108.1°
S2	C12	H13	126.1°	125.9°
N7	C11	C12	116.3°	114.5°
N7	C11	H14	121.9°	122.7°
C11	C12	H13	126.2°	125.9°
C12	C11	H14	121.9°	122.7°
H1	C15	H16	111.2°	109.5°
H3	N1	H4	120.0°	120.0°
H5	C5	H6	112.7°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C1	N2	N3	179.9°	180.0°
N1	C1	N2	C16	179.3°	179.8°
N1	C1	N3	C2	179.9°	179.8°
C1	N1	H3	H4	180.0°	179.9°
N1	C1	N2	H15	0.7°	0.2°
C1	N2	C16	H15	180.0°	180.0°
C1	N2	C16	O3	179.9°	180.0°
C1	N2	C16	C3	1.1°	0.2°
N2	C1	N3	C2	0.3°	0.2°
N2	C1	N1	H3	179.9°	0.0°
N2	C1	N1	H4	0.1°	180.0°
C16	N2	C1	N3	0.9°	0.3°
N2	C16	O3	C3	179.0°	179.8°
N2	C16	C3	C2	0.8°	0.7°
N2	C16	C3	N4	179.4°	179.9°
C1	N3	C2	C3	0.0°	0.3°
C1	N3	C2	N8	179.9°	179.7°
N3	C1	N1	H3	0.0°	180.0°
N3	C1	N1	H4	180.0°	0.1°
N3	C1	N2	H15	179.1°	179.7°
O3	C16	C3	C2	179.8°	179.5°
O3	C16	C3	N4	0.4°	0.3°
O3	C16	N2	H15	0.1°	0.0°
C16	C3	C2	N3	0.3°	0.7°
C16	C3	C2	N4	179.8°	179.2°
C16	C3	C2	N8	179.8°	179.2°
C16	C3	N4	C4	178.7°	167.0°
C3	C16	N2	H15	178.9°	179.8°
N3	C2	C3	N8	179.9°	179.9°
N3	C2	C3	N4	179.9°	180.0°
N3	C2	N8	C15	179.7°	151.8°
N3	C2	N8	H17	60.3°	28.2°
C2	C3	N4	C4	1.1°	13.8°
C3	C2	N8	C15	0.4°	28.3°
C3	C2	N8	H17	119.6°	151.7°
N4	C3	C2	N8	0.0°	0.0°
C3	N4	C4	C15	1.7°	1.7°
C3	N4	C4	C5	177.8°	178.3°
C2	N8	C15	H17	120.0°	180.0°
C2	N8	C15	C4	0.2°	39.8°
C2	N8	C15	H1	119.8°	80.1°
C2	N8	C15	H16	120.2°	159.7°
N4	C4	C15	N8	1.3°	27.4°
N4	C4	C15	C5	176.3°	180.0°
N4	C4	C5	N5	75.4°	0.0°
N4	C4	C15	H1	118.7°	92.6°
N4	C4	C5	H5	44.6°	120.0°
N4	C4	C5	H6	164.6°	120.0°
N4	C4	C15	H16	121.3°	147.3°
N8	C15	C4	H1	120.0°	119.9°
N8	C15	C4	H16	120.0°	120.0°
N8	C15	C4	C5	177.5°	152.6°
N8	C15	H1	H16	117.7°	120.3°
O2	S1	C9	C13	49.0°	23.6°
O2	S1	C9	N6	119.5°	113.6°
O2	S1	C9	O1	120.0°	132.9°
O2	S1	N6	O1	117.4°	132.9°
O2	S1	C9	C8	130.7°	156.4°
O2	S1	N6	C10	166.3°	178.5°
O2	S1	N6	H12	73.7°	1.5°
C13	C14	C6	H8	180.0°	180.0°
C14	C13	C9	H9	180.0°	180.0°
C13	C14	C6	N5	179.9°	180.0°
C14	C13	C9	S1	179.7°	180.0°
C13	C14	C6	C7	0.2°	0.3°
C14	C13	C9	C8	0.0°	0.1°
C6	C14	C13	C9	0.1°	0.0°
C14	C6	N5	C7	179.8°	179.7°
C14	C6	N5	C5	141.7°	0.3°
C14	C6	C7	C8	0.2°	0.5°
C14	C6	N5	H7	21.8°	179.7°
C6	C14	C13	H9	179.9°	180.0°
C14	C6	C7	H11	179.8°	179.7°
C13	C9	S1	C8	179.8°	180.0°
C13	C9	S1	N6	70.5°	90.0°
C13	C9	S1	O1	169.1°	156.5°
C13	C9	C8	C7	0.1°	0.2°
C9	C13	C14	H8	179.9°	179.9°
C13	C9	C8	H10	179.9°	180.0°
C15	C4	C5	N5	108.3°	180.0°
C4	C15	H1	H16	117.7°	120.1°
C15	C4	C5	H5	131.7°	60.0°
C15	C4	C5	H6	11.7°	60.0°
C4	C15	N8	H17	120.2°	140.2°
C4	C5	N5	C6	127.2°	180.0°
C4	C5	N5	H5	120.0°	120.0°
C4	C5	N5	H6	120.0°	120.0°
C5	C4	C15	H1	57.5°	87.4°
C4	C5	H5	H6	115.5°	120.0°
C4	C5	N5	H7	7.2°	0.0°
C5	C4	C15	H16	62.5°	32.7°
C6	N5	C5	H7	120.0°	180.0°
N5	C6	C7	C8	180.0°	179.7°
C6	N5	C5	H5	7.2°	60.0°
C6	N5	C5	H6	112.8°	60.0°
N5	C6	C14	H8	0.1°	0.0°
N5	C6	C7	H11	0.0°	0.0°
C5	N5	C6	C7	38.4°	180.0°
N5	C5	H5	H6	115.6°	120.0°
C9	S1	N6	O1	121.8°	113.5°
C9	S1	N6	C10	72.9°	65.0°
S1	C9	C8	C7	179.7°	179.7°
S1	C9	C13	H9	0.3°	0.0°
S1	C9	C8	H10	0.3°	0.1°
C9	S1	N6	H12	47.1°	115.0°
N6	S1	C9	C8	109.8°	90.0°
S1	N6	C10	H12	120.0°	180.0°
S1	N6	C10	S2	172.0°	180.0°
S1	N6	C10	N7	8.6°	0.3°
O1	S1	C9	C8	10.7°	23.6°
O1	S1	N6	C10	48.9°	48.5°
O1	S1	N6	H12	168.9°	131.5°
C6	C7	C8	C9	0.0°	0.5°
C6	C7	C8	H11	180.0°	179.7°
C7	C6	N5	H7	158.4°	0.0°
C7	C6	C14	H8	179.7°	179.8°
C6	C7	C8	H10	180.0°	179.7°
C9	C8	C7	H10	180.0°	179.8°
C8	C9	C13	H9	180.0°	179.9°
C9	C8	C7	H11	180.0°	179.8°
N6	C10	S2	N7	179.5°	179.7°
N6	C10	S2	C12	179.7°	180.0°
N6	C10	N7	C11	179.6°	179.8°
S2	C10	N7	C11	0.2°	0.5°
C10	S2	C12	C11	0.1°	0.1°
S2	C10	N6	H12	68.0°	0.0°
C10	S2	C12	H13	179.9°	180.0°
N7	C10	S2	C12	0.2°	0.3°
C10	N7	C11	C12	0.1°	0.4°
N7	C10	N6	H12	111.4°	179.7°
C10	N7	C11	H14	179.9°	179.7°
S2	C12	C11	N7	0.1°	0.2°
S2	C12	C11	H13	180.0°	179.9°
S2	C12	C11	H14	179.9°	180.0°
N7	C11	C12	H14	180.0°	179.9°
N7	C11	C12	H13	180.0°	179.7°
H1	C15	N8	H17	0.2°	99.9°
H5	C5	N5	H7	112.8°	120.0°
H6	C5	N5	H7	127.2°	120.0°
H8	C14	C13	H9	0.1°	0.1°
H10	C8	C7	H11	0.0°	0.0°
H13	C12	C11	H14	0.0°	0.1°
H16	C15	N8	H17	119.8°	20.3°

Definition date:	2011-10-14
Last modified:	2012-03-09
Release status:	REL
Processing site:	RCSB
Derived from:	3TYE