XS6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O14	N13	sing	1.42Å	1.38Å
O12	C11	doub	1.21Å	1.24Å
N13	C11	sing	1.35Å	1.32Å
N1	C2	sing	1.47Å	1.45Å
C11	C10	sing	1.51Å	1.51Å
C3	C2	sing	1.53Å	1.52Å
C3	C4	sing	1.53Å	1.52Å
C9	C10	sing	1.53Å	1.52Å
C9	C8	sing	1.53Å	1.52Å
C4	N5	sing	1.47Å	1.45Å
N5	C6	sing	1.47Å	1.45Å
C7	C8	sing	1.53Å	1.53Å
C7	C6	sing	1.53Å	1.51Å
C2	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C4	H5	sing	1.09Å	1.10Å
C4	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C6	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
C7	H10	sing	1.09Å	1.10Å
C8	H11	sing	1.09Å	1.10Å
C8	H12	sing	1.09Å	1.10Å
C9	H13	sing	1.09Å	1.10Å
C9	H14	sing	1.09Å	1.10Å
C10	H15	sing	1.09Å	1.10Å
C10	H16	sing	1.09Å	1.10Å
N1	H17	sing	1.01Å	1.00Å
N1	H18	sing	1.01Å	1.00Å
N5	H20	sing	1.01Å	1.00Å
N13	H22	sing	0.97Å	1.00Å
O14	H23	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O14	N13	C11	122.1°	120.0°
O14	N13	H22	119.0°	120.0°
N13	O14	H23	109.5°	114.0°
O12	C11	N13	124.6°	120.0°
O12	C11	C10	123.0°	120.0°
N13	C11	C10	112.3°	120.0°
C11	N13	H22	118.9°	120.0°
N1	C2	C3	110.8°	109.5°
N1	C2	H1	109.2°	109.4°
N1	C2	H2	109.2°	109.5°
C2	N1	H17	109.5°	111.1°
C2	N1	H18	109.5°	111.0°
C11	C10	C9	112.3°	109.5°
C11	C10	H15	108.8°	109.5°
C11	C10	H16	108.7°	109.4°
C2	C3	C4	110.2°	109.4°
C3	C2	H1	109.1°	109.5°
C3	C2	H2	109.1°	109.5°
C2	C3	H3	109.3°	109.5°
C2	C3	H4	109.3°	109.5°
C3	C4	N5	110.6°	109.5°
C4	C3	H3	109.3°	109.4°
C4	C3	H4	109.3°	109.5°
C3	C4	H5	109.2°	109.5°
C3	C4	H6	109.2°	109.5°
C10	C9	C8	108.8°	109.5°
C10	C9	H13	109.7°	109.5°
C10	C9	H14	109.6°	109.5°
C9	C10	H15	108.8°	109.5°
C9	C10	H16	108.8°	109.5°
C9	C8	C7	109.4°	109.5°
C9	C8	H11	109.5°	109.4°
C9	C8	H12	109.5°	109.5°
C8	C9	H13	109.6°	109.4°
C8	C9	H14	109.6°	109.5°
C4	N5	C6	121.5°	111.0°
N5	C4	H5	109.2°	109.5°
N5	C4	H6	109.2°	109.5°
C4	N5	H20	106.4°	111.0°
N5	C6	C7	112.0°	109.5°
N5	C6	H7	108.9°	109.5°
N5	C6	H8	108.8°	109.5°
C6	N5	H20	106.4°	111.0°
C8	C7	C6	112.9°	109.5°
C8	C7	H9	108.6°	109.5°
C8	C7	H10	108.6°	109.5°
C7	C8	H11	109.5°	109.5°
C7	C8	H12	109.5°	109.4°
C7	C6	H7	108.9°	109.5°
C7	C6	H8	108.8°	109.4°
C6	C7	H9	108.6°	109.4°
C6	C7	H10	108.6°	109.5°
H1	C2	H2	109.5°	109.5°
H3	C3	H4	109.5°	109.5°
H5	C4	H6	109.5°	109.4°
H7	C6	H8	109.5°	109.5°
H9	C7	H10	109.5°	109.5°
H11	C8	H12	109.5°	109.5°
H13	C9	H14	109.5°	109.5°
H15	C10	H16	109.4°	109.4°
H17	N1	H18	109.5°	111.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O14	N13	C11	O12	2.4°	0.0°
O14	N13	C11	H22	180.0°	179.9°
O14	N13	C11	C10	177.0°	180.0°
O12	C11	N13	C10	179.4°	180.0°
O12	C11	C10	C9	40.3°	0.0°
O12	C11	C10	H15	80.1°	120.0°
O12	C11	C10	H16	160.8°	120.1°
O12	C11	N13	H22	177.6°	179.9°
N13	C11	C10	C9	140.2°	180.0°
N13	C11	C10	H15	99.3°	60.0°
N13	C11	C10	H16	19.8°	60.0°
C11	N13	O14	H23	1.1°	180.0°
N1	C2	C3	H1	120.2°	120.0°
N1	C2	C3	H2	120.2°	120.0°
N1	C2	C3	C4	166.3°	180.0°
N1	C2	H1	H2	119.4°	120.0°
N1	C2	C3	H3	73.6°	60.0°
N1	C2	C3	H4	46.2°	60.0°
C2	N1	H17	H18	120.0°	124.1°
C11	C10	C9	H15	120.4°	120.0°
C11	C10	C9	H16	120.4°	120.0°
C11	C10	C9	C8	169.5°	180.0°
C11	C10	C9	H13	70.6°	60.0°
C11	C10	C9	H14	49.6°	60.0°
C11	C10	H15	H16	118.7°	120.0°
C10	C11	N13	H22	3.0°	0.1°
C2	C3	C4	H3	120.1°	120.0°
C2	C3	C4	H4	120.1°	120.0°
C2	C3	C4	N5	53.5°	180.0°
C3	C2	H1	H2	119.4°	120.0°
C2	C3	H3	H4	119.7°	120.0°
C2	C3	C4	H5	66.7°	60.0°
C2	C3	C4	H6	173.6°	60.0°
C3	C2	N1	H17	180.0°	56.0°
C3	C2	N1	H18	60.0°	179.9°
C3	C4	N5	H5	120.2°	120.0°
C3	C4	N5	H6	120.2°	120.0°
C3	C4	N5	C6	162.9°	180.0°
C4	C3	C2	H1	46.1°	60.0°
C4	C3	C2	H2	73.5°	60.0°
C4	C3	H3	H4	119.7°	120.0°
C3	C4	H5	H6	119.5°	120.0°
C3	C4	N5	H20	41.3°	56.1°
C10	C9	C8	H13	119.9°	120.0°
C10	C9	C8	H14	119.9°	120.0°
C10	C9	C8	C7	168.1°	180.0°
C10	C9	C8	H11	48.1°	60.0°
C10	C9	C8	H12	71.9°	60.0°
C10	C9	H13	H14	120.3°	120.0°
C9	C10	H15	H16	118.7°	120.0°
C9	C8	C7	H11	120.0°	120.0°
C9	C8	C7	H12	120.0°	120.0°
C9	C8	C7	C6	113.9°	180.0°
C9	C8	C7	H9	6.5°	60.0°
C9	C8	C7	H10	125.6°	60.0°
C9	C8	H11	H12	120.0°	120.0°
C8	C9	H13	H14	120.3°	120.0°
C8	C9	C10	H15	49.1°	60.0°
C8	C9	C10	H16	70.1°	60.0°
C4	N5	C6	H20	121.7°	123.9°
C4	N5	C6	C7	13.8°	180.0°
N5	C4	C3	H3	173.6°	60.0°
N5	C4	C3	H4	66.6°	60.0°
N5	C4	H5	H6	119.4°	120.0°
C4	N5	C6	H7	134.2°	60.0°
C4	N5	C6	H8	106.5°	60.0°
N5	C6	C7	C8	152.6°	180.0°
N5	C6	C7	H7	120.4°	120.0°
N5	C6	C7	H8	120.4°	120.0°
C6	N5	C4	H5	76.9°	60.0°
C6	N5	C4	H6	42.8°	60.0°
N5	C6	H7	H8	118.9°	120.0°
N5	C6	C7	H9	32.2°	60.0°
N5	C6	C7	H10	86.8°	60.0°
C8	C7	C6	H9	120.5°	120.0°
C8	C7	C6	H10	120.5°	120.0°
C8	C7	C6	H7	32.2°	60.0°
C8	C7	C6	H8	87.0°	60.0°
C8	C7	H9	H10	118.5°	120.0°
C7	C8	H11	H12	120.1°	119.9°
C7	C8	C9	H13	72.0°	60.0°
C7	C8	C9	H14	48.2°	60.0°
C7	C6	H7	H8	118.9°	120.0°
C6	C7	H9	H10	118.4°	120.0°
C6	C7	C8	H11	126.1°	60.0°
C6	C7	C8	H12	6.0°	60.0°
C7	C6	N5	H20	107.8°	56.1°
H1	C2	C3	H3	166.2°	60.0°
H1	C2	C3	H4	74.0°	180.0°
H1	C2	N1	H17	59.8°	64.0°
H1	C2	N1	H18	60.2°	60.1°
H2	C2	C3	H3	46.6°	180.0°
H2	C2	C3	H4	166.4°	60.0°
H2	C2	N1	H17	59.8°	176.0°
H2	C2	N1	H18	179.8°	59.9°
H3	C3	C4	H5	53.4°	180.0°
H3	C3	C4	H6	66.3°	60.0°
H4	C3	C4	H5	173.2°	60.0°
H4	C3	C4	H6	53.5°	180.0°
H5	C4	N5	H20	161.5°	176.1°
H6	C4	N5	H20	78.9°	64.0°
H7	C6	C7	H9	88.2°	60.0°
H7	C6	C7	H10	152.8°	NaN°
H7	C6	N5	H20	12.6°	63.9°
H8	C6	C7	H9	152.5°	180.0°
H8	C6	C7	H10	33.5°	60.0°
H8	C6	N5	H20	131.8°	176.1°
H9	C7	C8	H11	113.4°	180.0°
H9	C7	C8	H12	126.5°	60.0°
H10	C7	C8	H11	5.6°	60.0°
H10	C7	C8	H12	114.5°	180.0°
H11	C8	C9	H13	168.1°	180.0°
H11	C8	C9	H14	71.8°	60.0°
H12	C8	C9	H13	48.0°	60.0°
H12	C8	C9	H14	168.2°	180.0°
H13	C9	C10	H15	169.0°	180.0°
H13	C9	C10	H16	49.8°	60.0°
H14	C9	C10	H15	70.8°	60.0°
H14	C9	C10	H16	170.1°	180.0°
H22	N13	O14	H23	178.9°	0.1°

Release date:	2015-07-29
Definition date:	2015-05-19
Last modified:	2015-07-24
Release status:	REL
Processing site:	RCSB
Derived from:	4ZUO