09S

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	N1	sing	1.48Å	1.49Å
C3	C4	sing	1.51Å	1.54Å
N1	C2	sing	1.48Å	1.48Å
C4	C5	sing	1.54Å	1.55Å
C2	C1	sing	1.51Å	1.53Å
C12	C11	sing	1.53Å	1.53Å
C11	O1	sing	1.43Å	1.42Å
C5	N2	sing	1.40Å	1.47Å
C1	N2	sing	1.48Å	1.48Å
N2	C8	sing	1.40Å	1.36Å
C9	C8	doub	1.39Å	1.41Å	Aromatic
C9	C10	sing	1.39Å	1.41Å	Aromatic
O1	C10	sing	1.36Å	1.39Å
C8	C7	sing	1.39Å	1.42Å	Aromatic
C10	C6	doub	1.39Å	1.42Å	Aromatic
C7	N3	doub	1.32Å	1.34Å	Aromatic
C6	N3	sing	1.32Å	1.36Å	Aromatic
C6	BR1	sing	1.89Å	1.73Å
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
N1	H5	sing	1.01Å	1.00Å
C3	H7	sing	1.09Å	1.10Å
C3	H8	sing	1.09Å	1.10Å
C4	H9	sing	1.09Å	1.10Å
C4	H10	sing	1.09Å	1.10Å
C5	H11	sing	1.09Å	1.10Å
C5	H12	sing	1.09Å	1.10Å
C7	H13	sing	1.08Å	1.08Å
C9	H14	sing	1.08Å	1.08Å
C11	H15	sing	1.09Å	1.10Å
C11	H16	sing	1.09Å	1.10Å
C12	H17	sing	1.09Å	1.10Å
C12	H18	sing	1.09Å	1.10Å
C12	H19	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C3	C4	111.8°	112.9°
C3	N1	C2	113.3°	113.8°
C3	N1	H5	108.2°	111.0°
N1	C3	H7	108.7°	108.8°
N1	C3	H8	108.7°	108.8°
C3	C4	C5	113.1°	109.0°
C4	C3	H7	108.7°	108.8°
C4	C3	H8	108.7°	108.8°
C3	C4	H9	108.3°	109.6°
C3	C4	H10	108.3°	109.6°
N1	C2	C1	109.4°	111.9°
N1	C2	H3	109.5°	109.0°
N1	C2	H4	109.5°	108.9°
C2	N1	H5	108.2°	111.1°
C4	C5	N2	110.6°	111.5°
C5	C4	H9	108.3°	109.5°
C5	C4	H10	108.3°	109.6°
C4	C5	H11	109.1°	109.1°
C4	C5	H12	109.1°	109.1°
C2	C1	N2	114.5°	108.1°
C2	C1	H1	107.8°	109.8°
C2	C1	H2	107.8°	109.8°
C1	C2	H3	109.5°	109.0°
C1	C2	H4	109.5°	109.0°
C12	C11	O1	113.8°	109.5°
C12	C11	H15	108.0°	109.5°
C12	C11	H16	108.0°	109.5°
C11	C12	H17	109.5°	109.5°
C11	C12	H18	109.5°	109.5°
C11	C12	H19	109.4°	109.4°
C11	O1	C10	116.8°	117.0°
O1	C11	H15	108.0°	109.5°
O1	C11	H16	108.0°	109.5°
C5	N2	C1	120.1°	114.6°
C5	N2	C8	121.5°	111.0°
N2	C5	H11	109.1°	109.1°
N2	C5	H12	109.1°	109.1°
C1	N2	C8	118.1°	110.9°
N2	C1	H1	107.8°	109.8°
N2	C1	H2	107.8°	109.8°
N2	C8	C9	121.7°	120.5°
N2	C8	C7	121.2°	120.5°
C8	C9	C10	120.9°	118.4°
C9	C8	C7	117.1°	119.1°
C8	C9	H14	119.5°	120.9°
C9	C10	O1	123.9°	120.5°
C9	C10	C6	116.4°	119.1°
C10	C9	H14	119.5°	120.8°
O1	C10	C6	119.7°	120.4°
C8	C7	N3	123.1°	120.8°
C8	C7	H13	118.5°	119.6°
C10	C6	N3	123.6°	120.8°
C10	C6	BR1	120.3°	119.6°
C7	N3	C6	118.8°	121.9°
N3	C7	H13	118.4°	119.7°
N3	C6	BR1	116.0°	119.6°
H1	C1	H2	111.1°	109.7°
H3	C2	H4	109.5°	108.9°
H7	C3	H8	110.2°	108.7°
H9	C4	H10	110.6°	109.6°
H11	C5	H12	109.9°	109.0°
H15	C11	H16	110.9°	109.4°
H17	C12	H18	109.5°	109.5°
H17	C12	H19	109.5°	109.4°
H18	C12	H19	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C3	C4	H7	120.0°	120.8°
N1	C3	C4	H8	120.0°	120.9°
C3	N1	C2	H5	120.0°	126.1°
N1	C3	C4	C5	57.3°	92.6°
C3	N1	C2	C1	96.2°	41.1°
C3	N1	C2	H3	23.9°	161.8°
C3	N1	C2	H4	143.9°	79.5°
N1	C3	H7	H8	119.0°	118.3°
N1	C3	C4	H9	62.7°	147.5°
N1	C3	C4	H10	177.3°	27.3°
C4	C3	N1	C2	78.0°	41.7°
C3	C4	C5	H9	120.0°	119.8°
C3	C4	C5	H10	120.0°	119.9°
C3	C4	C5	N2	73.7°	76.1°
C4	C3	N1	H5	162.0°	84.4°
C4	C3	H7	H8	119.0°	118.3°
C3	C4	H9	H10	118.5°	120.3°
C3	C4	C5	H11	166.3°	44.5°
C3	C4	C5	H12	46.3°	163.4°
N1	C2	C1	H3	120.0°	120.6°
N1	C2	C1	H4	120.0°	120.6°
N1	C2	C1	N2	49.1°	94.6°
N1	C2	C1	H1	169.1°	145.7°
N1	C2	C1	H2	70.9°	25.1°
N1	C2	H3	H4	120.0°	118.8°
C2	N1	C3	H7	162.0°	79.1°
C2	N1	C3	H8	42.0°	162.6°
C4	C5	N2	H11	120.0°	120.6°
C4	C5	N2	H12	120.0°	120.5°
C4	C5	N2	C1	85.2°	61.5°
C4	C5	N2	C8	88.8°	171.9°
C5	C4	C3	H7	177.4°	28.2°
C5	C4	C3	H8	62.6°	146.5°
C5	C4	H9	H10	118.5°	120.3°
C4	C5	H11	H12	119.6°	119.0°
C2	C1	N2	C5	30.5°	81.3°
C2	C1	N2	H1	120.0°	119.7°
C2	C1	N2	H2	120.0°	119.7°
C2	C1	N2	C8	143.7°	152.0°
C2	C1	H1	H2	117.9°	120.7°
C1	C2	H3	H4	120.0°	118.8°
C1	C2	N1	H5	143.8°	167.2°
C12	C11	O1	H15	120.0°	120.1°
C12	C11	O1	H16	120.0°	120.0°
C12	C11	O1	C10	171.6°	180.0°
C12	C11	H15	H16	118.2°	120.0°
C11	C12	H17	H18	120.0°	120.0°
C11	C12	H17	H19	120.0°	119.9°
C11	C12	H18	H19	120.0°	119.9°
C11	O1	C10	C9	8.6°	0.0°
C11	O1	C10	C6	173.1°	179.5°
O1	C11	H15	H16	118.2°	120.0°
O1	C11	C12	H17	180.0°	180.0°
O1	C11	C12	H18	60.0°	60.0°
O1	C11	C12	H19	60.0°	60.0°
C5	N2	C1	C8	174.2°	126.6°
C5	N2	C8	C9	18.7°	175.3°
C5	N2	C8	C7	161.2°	4.6°
C5	N2	C1	H1	89.5°	159.0°
C5	N2	C1	H2	150.5°	38.3°
N2	C5	C4	H9	46.3°	164.1°
N2	C5	C4	H10	166.3°	43.8°
N2	C5	H11	H12	119.5°	119.0°
C1	N2	C8	C9	155.4°	56.1°
C1	N2	C8	C7	24.7°	124.0°
N2	C1	H1	H2	117.9°	120.7°
N2	C1	C2	H3	70.9°	144.8°
N2	C1	C2	H4	169.1°	26.0°
C1	N2	C5	H11	154.8°	59.1°
C1	N2	C5	H12	34.8°	178.0°
N2	C8	C9	C7	179.9°	179.9°
N2	C8	C9	C10	179.9°	179.8°
N2	C8	C7	N3	179.8°	179.9°
C8	N2	C1	H1	96.3°	32.4°
C8	N2	C1	H2	23.7°	88.3°
C8	N2	C5	H11	31.2°	67.5°
C8	N2	C5	H12	151.2°	51.4°
N2	C8	C7	H13	0.2°	0.1°
N2	C8	C9	H14	0.1°	0.1°
C8	C9	C10	H14	180.0°	179.7°
C8	C9	C10	O1	178.7°	180.0°
C8	C9	C10	C6	0.3°	0.6°
C9	C8	C7	N3	0.3°	0.0°
C9	C8	C7	H13	179.7°	180.0°
C9	C10	O1	C6	178.3°	179.4°
C10	C9	C8	C7	0.2°	0.3°
C9	C10	C6	N3	0.8°	0.5°
C9	C10	C6	BR1	179.8°	179.7°
O1	C10	C6	N3	179.2°	180.0°
O1	C10	C6	BR1	1.7°	0.3°
O1	C10	C9	H14	1.3°	0.3°
C10	O1	C11	H15	68.4°	60.0°
C10	O1	C11	H16	51.6°	59.9°
C8	C7	N3	H13	180.0°	180.0°
C8	C7	N3	C6	0.1°	0.0°
C7	C8	C9	H14	179.8°	180.0°
C10	C6	N3	C7	0.7°	0.2°
C10	C6	N3	BR1	179.1°	179.7°
C6	C10	C9	H14	179.7°	179.7°
C7	N3	C6	BR1	179.8°	180.0°
C6	N3	C7	H13	179.9°	180.0°
H1	C1	C2	H3	49.0°	25.1°
H1	C1	C2	H4	71.0°	93.7°
H2	C1	C2	H3	169.1°	95.6°
H2	C1	C2	H4	49.1°	145.7°
H3	C2	N1	H5	96.1°	72.2°
H4	C2	N1	H5	23.9°	46.6°
H5	N1	C3	H7	42.0°	154.7°
H5	N1	C3	H8	78.0°	36.5°
H7	C3	C4	H9	57.3°	91.6°
H7	C3	C4	H10	62.7°	148.1°
H8	C3	C4	H9	177.3°	26.6°
H8	C3	C4	H10	57.3°	93.6°
H9	C4	C5	H11	73.7°	75.3°
H9	C4	C5	H12	166.3°	43.6°
H10	C4	C5	H11	46.3°	164.4°
H10	C4	C5	H12	73.7°	76.7°
H15	C11	C12	H17	60.0°	59.9°
H15	C11	C12	H18	60.0°	180.0°
H15	C11	C12	H19	180.0°	60.0°
H16	C11	C12	H17	60.0°	60.0°
H16	C11	C12	H18	180.0°	60.1°
H16	C11	C12	H19	60.0°	179.9°
H17	C12	H18	H19	120.0°	120.0°

Definition date:	2011-11-07
Last modified:	2011-12-09
Release status:	REL
Processing site:	RCSB
Derived from:	3U8N