PRD_000695

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O1	doub	1.21Å	1.25Å
C1	O2	sing	1.34Å	1.25Å
C1	C2	sing	1.51Å	1.51Å
O2	H1	sing	0.97Å	0.95Å
C2	C3	sing	1.53Å	1.52Å
C2	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C3	C4	sing	1.51Å	1.52Å
C3	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C4	O3	doub	1.21Å	1.23Å
N1	C5	sing	1.46Å	1.45Å
N1	H6	sing	0.97Å	1.00Å
C5	C6	sing	1.51Å	1.52Å
C5	H7	sing	1.09Å	1.10Å
C5	H8	sing	1.09Å	1.10Å
C6	O4	doub	1.21Å	1.24Å
N2	C7	sing	1.47Å	1.46Å
N2	C11	sing	1.47Å	1.47Å
C7	C8	sing	1.51Å	1.53Å
C7	C9	sing	1.54Å	1.53Å
C7	H9	sing	1.09Å	1.10Å
C8	O5	doub	1.21Å	1.25Å
C8	O6	sing	1.34Å	1.25Å
C9	C10	sing	1.55Å	1.49Å
C9	H10	sing	1.09Å	1.10Å
C9	H11	sing	1.09Å	1.10Å
C10	C11	sing	1.55Å	1.53Å
C10	H12	sing	1.09Å	1.10Å
C10	H13	sing	1.09Å	1.10Å
C11	H14	sing	1.09Å	1.10Å
C11	H15	sing	1.09Å	1.10Å
O6	H16	sing	0.97Å	0.95Å
C4	N1	sing	1.35Å	1.33Å
C6	N2	sing	1.35Å	1.34Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	O2	123.1°	120.0°
O1	C1	C2	118.3°	120.1°
O2	C1	C2	118.6°	120.0°
C1	O2	H1	109.5°	117.0°
C1	C2	C3	112.6°	109.4°
C1	C2	H2	108.7°	109.5°
C1	C2	H3	108.7°	109.5°
C3	C2	H2	108.7°	109.5°
C3	C2	H3	108.7°	109.5°
C2	C3	C4	112.5°	109.5°
C2	C3	H4	108.7°	109.5°
C2	C3	H5	108.7°	109.5°
H2	C2	H3	109.5°	109.4°
C4	C3	H4	108.7°	109.5°
C4	C3	H5	108.7°	109.4°
C3	C4	O3	121.0°	120.0°
C3	C4	N1	116.3°	120.0°
H4	C3	H5	109.5°	109.5°
O3	C4	N1	122.7°	120.0°
C5	N1	H6	120.0°	120.0°
N1	C5	C6	110.5°	109.5°
N1	C5	H7	109.2°	109.4°
N1	C5	H8	109.2°	109.5°
C5	N1	C4	120.1°	120.0°
H6	N1	C4	120.0°	120.0°
C6	C5	H7	109.2°	109.5°
C6	C5	H8	109.2°	109.5°
C5	C6	O4	120.3°	120.0°
C5	C6	N2	117.6°	120.0°
H7	C5	H8	109.5°	109.4°
O4	C6	N2	121.9°	120.0°
C7	N2	C11	111.2°	108.7°
N2	C7	C8	108.4°	109.8°
N2	C7	C9	102.9°	107.3°
N2	C7	H9	111.5°	109.9°
C7	N2	C6	122.1°	125.7°
N2	C11	C10	103.4°	105.0°
N2	C11	H14	111.0°	110.4°
N2	C11	H15	111.0°	110.3°
C11	N2	C6	126.4°	125.6°
C8	C7	C9	112.8°	109.9°
C8	C7	H9	110.5°	109.8°
C7	C8	O5	120.0°	120.0°
C7	C8	O6	116.6°	120.0°
C9	C7	H9	110.5°	110.0°
C7	C9	C10	102.7°	102.9°
C7	C9	H10	111.1°	110.7°
C7	C9	H11	111.1°	110.7°
O5	C8	O6	123.3°	120.0°
C8	O6	H16	109.5°	117.0°
C10	C9	H10	111.1°	110.7°
C10	C9	H11	111.1°	110.7°
C9	C10	C11	104.9°	101.7°
C9	C10	H12	110.6°	111.0°
C9	C10	H13	110.6°	111.0°
H10	C9	H11	109.5°	110.9°
C11	C10	H12	110.6°	111.1°
C11	C10	H13	110.6°	110.8°
C10	C11	H14	111.0°	110.4°
C10	C11	H15	111.0°	110.2°
H12	C10	H13	109.5°	110.9°
H14	C11	H15	109.5°	110.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	O2	C2	180.0°	179.7°
O1	C1	O2	H1	0.0°	0.0°
O1	C1	C2	C3	69.2°	0.0°
O1	C1	C2	H2	170.3°	120.0°
O1	C1	C2	H3	51.3°	120.0°
O2	C1	C2	C3	110.8°	179.7°
O2	C1	C2	H2	9.7°	60.3°
O2	C1	C2	H3	128.7°	59.7°
C2	C1	O2	H1	180.0°	179.7°
C1	C2	C3	H2	120.5°	120.0°
C1	C2	C3	H3	120.5°	120.0°
C1	C2	H2	H3	118.5°	120.0°
C1	C2	C3	C4	90.5°	180.0°
C1	C2	C3	H4	30.0°	60.0°
C1	C2	C3	H5	149.1°	60.0°
C3	C2	H2	H3	118.6°	120.0°
C2	C3	C4	H4	120.5°	120.0°
C2	C3	C4	H5	120.4°	119.9°
C2	C3	H4	H5	118.6°	120.0°
C2	C3	C4	O3	36.6°	0.0°
C2	C3	C4	N1	142.0°	180.0°
H2	C2	C3	C4	149.1°	60.0°
H2	C2	C3	H4	90.4°	180.0°
H2	C2	C3	H5	28.7°	60.0°
H3	C2	C3	C4	30.0°	60.0°
H3	C2	C3	H4	150.5°	60.0°
H3	C2	C3	H5	90.4°	179.9°
C4	C3	H4	H5	118.6°	120.0°
C3	C4	O3	N1	178.5°	180.0°
C3	C4	N1	C5	179.5°	179.9°
C3	C4	N1	H6	0.5°	0.0°
H4	C3	C4	O3	157.1°	120.0°
H4	C3	C4	N1	21.5°	60.0°
H5	C3	C4	O3	83.8°	120.0°
H5	C3	C4	N1	97.6°	60.0°
O3	C4	N1	C5	1.9°	0.0°
O3	C4	N1	H6	178.1°	180.0°
C5	N1	H6	C4	180.0°	179.9°
N1	C5	C6	H7	120.2°	120.0°
N1	C5	C6	H8	120.2°	120.1°
N1	C5	H7	H8	119.5°	120.0°
N1	C5	C6	O4	12.8°	0.0°
N1	C5	C6	N2	163.3°	180.0°
H6	N1	C5	C6	103.6°	0.0°
H6	N1	C5	H7	136.2°	120.0°
H6	N1	C5	H8	16.6°	120.0°
C6	C5	H7	H8	119.5°	120.0°
C5	C6	O4	N2	175.9°	180.0°
C5	C6	N2	C7	179.7°	180.0°
C5	C6	N2	C11	6.4°	0.3°
C6	C5	N1	C4	76.4°	180.0°
H7	C5	C6	O4	132.9°	120.0°
H7	C5	N1	C4	43.8°	60.0°
H7	C5	C6	N2	43.1°	60.0°
H8	C5	C6	O4	107.4°	120.0°
H8	C5	N1	C4	163.4°	59.9°
H8	C5	C6	N2	76.5°	60.0°
O4	C6	N2	C7	4.3°	0.0°
O4	C6	N2	C11	169.6°	179.6°
C7	N2	C11	C6	174.4°	179.7°
N2	C7	C8	C9	113.3°	117.8°
N2	C7	C8	H9	122.5°	121.0°
N2	C7	C9	H9	119.2°	119.6°
N2	C7	C8	O5	91.7°	0.1°
N2	C7	C8	O6	89.1°	180.0°
N2	C7	C9	C10	35.5°	22.2°
N2	C7	C9	H10	154.5°	96.1°
N2	C7	C9	H11	83.4°	140.5°
C7	N2	C11	C10	2.8°	23.8°
C7	N2	C11	H14	116.2°	142.7°
C7	N2	C11	H15	121.8°	95.0°
C11	N2	C7	C8	99.5°	118.7°
C11	N2	C7	C9	20.3°	0.8°
C11	N2	C7	H9	138.7°	120.4°
N2	C11	C10	C9	25.7°	36.7°
N2	C11	C10	H14	119.0°	118.9°
N2	C11	C10	H15	119.0°	118.8°
N2	C11	C10	H12	93.6°	154.8°
N2	C11	C10	H13	144.9°	81.3°
N2	C11	H14	H15	122.8°	122.3°
C8	C7	C9	H9	124.2°	121.0°
C7	C8	O5	O6	179.1°	179.9°
C8	C7	C9	C10	81.1°	141.6°
C8	C7	C9	H10	37.8°	23.3°
C8	C7	C9	H11	160.0°	100.1°
C7	C8	O6	H16	179.1°	180.0°
C8	C7	N2	C6	85.8°	61.7°
C9	C7	C8	O5	21.6°	117.8°
C9	C7	C8	O6	157.6°	62.1°
C7	C9	C10	H10	118.9°	118.3°
C7	C9	C10	H11	118.9°	118.3°
C7	C9	H10	H11	123.1°	123.3°
C7	C9	C10	C11	38.0°	35.3°
C7	C9	C10	H12	81.3°	153.6°
C7	C9	C10	H13	157.3°	82.6°
C9	C7	N2	C6	154.4°	178.9°
H9	C7	C8	O5	145.8°	121.0°
H9	C7	C8	O6	33.4°	59.1°
H9	C7	C9	C10	154.7°	97.3°
H9	C7	C9	H10	86.4°	144.3°
H9	C7	C9	H11	35.8°	21.0°
H9	C7	N2	C6	36.0°	59.3°
O5	C8	O6	H16	0.0°	0.1°
C10	C9	H10	H11	123.1°	123.3°
C9	C10	C11	H12	119.3°	118.1°
C9	C10	C11	H13	119.3°	118.0°
C9	C10	H12	H13	122.1°	123.8°
C9	C10	C11	H14	93.4°	155.6°
C9	C10	C11	H15	144.7°	82.1°
H10	C9	C10	C11	156.9°	83.0°
H10	C9	C10	H12	37.7°	35.3°
H10	C9	C10	H13	83.8°	159.1°
H11	C9	C10	C11	80.9°	153.6°
H11	C9	C10	H12	159.9°	88.1°
H11	C9	C10	H13	38.4°	35.7°
C11	C10	H12	H13	122.1°	123.8°
C10	C11	H14	H15	122.8°	122.1°
C10	C11	N2	C6	177.3°	155.9°
H12	C10	C11	H14	147.4°	86.2°
H12	C10	C11	H15	25.4°	36.0°
H13	C10	C11	H14	25.9°	37.6°
H13	C10	C11	H15	96.1°	159.9°
H14	C11	N2	C6	58.2°	37.0°
H15	C11	N2	C6	63.7°	85.4°

Release date:	2024-08-07
Last modified:	2024-08-07
Processing site:	RCSB