PRD_000404

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C1	sing	1.49Å	1.48Å
N1	C5	sing	1.48Å	1.50Å
N1	H1	sing	1.01Å	1.00Å
C1	C2	sing	1.51Å	1.53Å
C1	C3	sing	1.54Å	1.53Å
C1	H2	sing	1.09Å	1.10Å
C2	O1	doub	1.21Å	1.23Å
C3	C4	sing	1.54Å	1.57Å
C3	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C4	C5	sing	1.54Å	1.53Å
C4	H5	sing	1.09Å	1.10Å
C4	H6	sing	1.09Å	1.10Å
C5	H7	sing	1.09Å	1.10Å
C5	H8	sing	1.09Å	1.10Å
N2	C6	sing	1.46Å	1.45Å
N2	H9	sing	0.97Å	1.00Å
C6	C7	sing	1.51Å	1.50Å
C6	C8	sing	1.53Å	1.53Å
C6	H10	sing	1.09Å	1.10Å
C7	O2	doub	1.21Å	1.24Å
C8	C9	sing	1.53Å	1.53Å
C8	H11	sing	1.09Å	1.10Å
C8	H12	sing	1.09Å	1.10Å
C9	C10	sing	1.53Å	1.51Å
C9	C11	sing	1.53Å	1.51Å
C9	H13	sing	1.09Å	1.10Å
C10	H14	sing	1.09Å	1.10Å
C10	H15	sing	1.09Å	1.10Å
C10	H16	sing	1.09Å	1.10Å
C11	H17	sing	1.09Å	1.10Å
C11	H18	sing	1.09Å	1.10Å
C11	H19	sing	1.09Å	1.10Å
N3	C12	sing	1.46Å	1.45Å
N3	H20	sing	0.97Å	1.00Å
C12	C13	sing	1.51Å	1.51Å
C12	H21	sing	1.09Å	1.10Å
C12	H22	sing	1.09Å	1.10Å
C13	O3	doub	1.21Å	1.20Å
N4	O4	sing	1.42Å	1.40Å
N4	H23	sing	0.97Å	1.00Å
O4	H24	sing	0.97Å	0.95Å
C13	N4	sing	1.35Å	1.31Å
C2	N2	sing	1.35Å	1.33Å
C7	N3	sing	1.35Å	1.34Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	N1	C5	109.6°	104.2°
C1	N1	H1	109.4°	111.0°
N1	C1	C2	109.8°	110.4°
N1	C1	C3	107.7°	104.6°
N1	C1	H2	109.9°	110.4°
C5	N1	H1	109.4°	111.0°
N1	C5	C4	105.4°	104.6°
N1	C5	H7	110.5°	110.4°
N1	C5	H8	110.5°	110.5°
C2	C1	C3	111.0°	110.4°
C2	C1	H2	109.2°	110.3°
C1	C2	O1	120.0°	120.0°
C1	C2	N2	116.7°	120.0°
C3	C1	H2	109.2°	110.6°
C1	C3	C4	103.3°	105.0°
C1	C3	H3	111.0°	110.4°
C1	C3	H4	111.0°	110.3°
O1	C2	N2	123.3°	120.0°
C4	C3	H3	111.0°	110.3°
C4	C3	H4	111.0°	110.3°
C3	C4	C5	104.6°	105.1°
C3	C4	H5	110.7°	110.3°
C3	C4	H6	110.7°	110.3°
H3	C3	H4	109.5°	110.4°
C5	C4	H5	110.7°	110.3°
C5	C4	H6	110.7°	110.4°
C4	C5	H7	110.5°	110.3°
C4	C5	H8	110.5°	110.4°
H5	C4	H6	109.5°	110.3°
H7	C5	H8	109.5°	110.5°
C6	N2	H9	118.2°	120.0°
N2	C6	C7	105.7°	109.5°
N2	C6	C8	109.3°	109.5°
N2	C6	H10	111.3°	109.4°
C6	N2	C2	123.7°	120.0°
H9	N2	C2	118.1°	120.0°
C7	C6	C8	109.7°	109.5°
C7	C6	H10	110.6°	109.4°
C6	C7	O2	118.0°	120.0°
C6	C7	N3	116.9°	120.0°
C8	C6	H10	110.1°	109.5°
C6	C8	C9	105.8°	109.5°
C6	C8	H11	110.4°	109.5°
C6	C8	H12	110.4°	109.4°
O2	C7	N3	125.0°	120.0°
C9	C8	H11	110.4°	109.5°
C9	C8	H12	110.4°	109.4°
C8	C9	C10	114.4°	109.5°
C8	C9	C11	107.7°	109.5°
C8	C9	H13	107.1°	109.5°
H11	C8	H12	109.5°	109.5°
C10	C9	C11	112.5°	109.4°
C10	C9	H13	107.3°	109.5°
C9	C10	H14	109.5°	109.5°
C9	C10	H15	109.5°	109.4°
C9	C10	H16	109.5°	109.4°
C11	C9	H13	107.4°	109.4°
C9	C11	H17	109.5°	109.5°
C9	C11	H18	109.5°	109.5°
C9	C11	H19	109.5°	109.5°
H14	C10	H15	109.5°	109.5°
H14	C10	H16	109.4°	109.5°
H15	C10	H16	109.5°	109.5°
H17	C11	H18	109.5°	109.4°
H17	C11	H19	109.5°	109.4°
H18	C11	H19	109.5°	109.5°
C12	N3	H20	119.1°	120.0°
N3	C12	C13	105.5°	109.5°
N3	C12	H21	110.5°	109.6°
N3	C12	H22	110.4°	109.5°
C12	N3	C7	121.9°	120.0°
H20	N3	C7	119.0°	120.0°
C13	C12	H21	110.4°	109.5°
C13	C12	H22	110.4°	109.4°
C12	C13	O3	119.8°	120.0°
C12	C13	N4	119.6°	120.0°
H21	C12	H22	109.5°	109.4°
O3	C13	N4	120.5°	120.0°
O4	N4	H23	121.4°	120.1°
N4	O4	H24	109.5°	113.9°
O4	N4	C13	117.2°	120.0°
H23	N4	C13	121.4°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	N1	C5	H1	120.0°	119.6°
N1	C1	C2	C3	119.0°	115.2°
N1	C1	C2	H2	120.6°	122.4°
N1	C1	C3	H2	119.3°	118.9°
N1	C1	C2	O1	4.7°	18.5°
N1	C1	C3	C4	20.7°	23.9°
N1	C1	C3	H3	139.8°	95.0°
N1	C1	C3	H4	98.3°	142.7°
C1	N1	C5	C4	15.8°	39.4°
C1	N1	C5	H7	103.5°	79.3°
C1	N1	C5	H8	135.2°	158.2°
N1	C1	C2	N2	173.8°	161.5°
C5	N1	C1	C2	117.4°	158.2°
C5	N1	C1	C3	3.6°	39.5°
C5	N1	C1	H2	122.5°	79.5°
N1	C5	C4	C3	28.3°	23.8°
N1	C5	C4	H7	119.3°	118.8°
N1	C5	C4	H8	119.4°	118.8°
N1	C5	C4	H5	91.0°	95.1°
N1	C5	C4	H6	147.5°	142.7°
N1	C5	H7	H8	121.9°	122.5°
H1	N1	C1	C2	122.6°	82.2°
H1	N1	C1	C3	116.4°	159.1°
H1	N1	C1	H2	2.5°	40.1°
H1	N1	C5	C4	135.8°	159.0°
H1	N1	C5	H7	16.5°	40.3°
H1	N1	C5	H8	104.8°	82.2°
C2	C1	C3	H2	120.4°	122.3°
C1	C2	O1	N2	178.3°	180.0°
C2	C1	C3	C4	99.5°	142.7°
C2	C1	C3	H3	19.5°	23.8°
C2	C1	C3	H4	141.5°	98.5°
C1	C2	N2	C6	179.0°	175.0°
C1	C2	N2	H9	1.0°	5.0°
C3	C1	C2	O1	123.7°	96.6°
C1	C3	C4	H3	119.0°	118.9°
C1	C3	C4	H4	119.0°	118.8°
C1	C3	H3	H4	122.8°	122.2°
C1	C3	C4	C5	30.0°	0.1°
C1	C3	C4	H5	89.2°	118.9°
C1	C3	C4	H6	149.3°	118.9°
C3	C1	C2	N2	54.8°	83.4°
H2	C1	C2	O1	115.9°	140.9°
H2	C1	C3	C4	140.1°	95.0°
H2	C1	C3	H3	100.9°	146.1°
H2	C1	C3	H4	21.1°	23.8°
H2	C1	C2	N2	65.7°	39.1°
O1	C2	N2	C6	2.6°	5.0°
O1	C2	N2	H9	177.4°	174.9°
C4	C3	H3	H4	122.8°	122.2°
C3	C4	C5	H5	119.3°	118.9°
C3	C4	C5	H6	119.2°	119.0°
C3	C4	H5	H6	122.2°	122.2°
C3	C4	C5	H7	91.1°	95.0°
C3	C4	C5	H8	147.6°	142.6°
H3	C3	C4	C5	149.1°	118.8°
H3	C3	C4	H5	29.8°	0.0°
H3	C3	C4	H6	91.7°	122.2°
H4	C3	C4	C5	89.0°	118.9°
H4	C3	C4	H5	151.8°	122.3°
H4	C3	C4	H6	30.3°	0.1°
C5	C4	H5	H6	122.2°	122.2°
C4	C5	H7	H8	121.9°	122.3°
H5	C4	C5	H7	149.7°	146.2°
H5	C4	C5	H8	28.4°	23.8°
H6	C4	C5	H7	28.2°	24.0°
H6	C4	C5	H8	93.1°	98.4°
C6	N2	H9	C2	180.0°	180.0°
N2	C6	C7	C8	117.8°	120.1°
N2	C6	C7	H10	120.6°	119.9°
N2	C6	C8	H10	122.5°	120.0°
N2	C6	C7	O2	55.7°	13.6°
N2	C6	C8	C9	52.4°	174.0°
N2	C6	C8	H11	67.0°	54.0°
N2	C6	C8	H12	171.8°	66.1°
N2	C6	C7	N3	122.1°	166.4°
H9	N2	C6	C7	64.5°	28.5°
H9	N2	C6	C8	53.5°	91.5°
H9	N2	C6	H10	175.4°	148.5°
C7	C6	C8	H10	122.0°	120.0°
C6	C7	O2	N3	177.6°	180.0°
C7	C6	C8	C9	167.9°	66.0°
C7	C6	C8	H11	48.5°	174.0°
C7	C6	C8	H12	72.7°	54.0°
C6	C7	N3	C12	179.4°	175.1°
C6	C7	N3	H20	0.6°	5.0°
C7	C6	N2	C2	115.5°	151.5°
C8	C6	C7	O2	62.1°	106.4°
C6	C8	C9	H11	119.4°	120.0°
C6	C8	C9	H12	119.4°	120.0°
C6	C8	H11	H12	121.7°	120.0°
C6	C8	C9	C10	152.7°	66.3°
C6	C8	C9	C11	81.4°	173.7°
C6	C8	C9	H13	33.9°	53.7°
C8	C6	N2	C2	126.5°	88.4°
C8	C6	C7	N3	120.1°	73.5°
H10	C6	C7	O2	176.2°	133.6°
H10	C6	C8	C9	70.1°	54.0°
H10	C6	C8	H11	170.4°	66.0°
H10	C6	C8	H12	49.3°	174.0°
H10	C6	N2	C2	4.6°	31.5°
H10	C6	C7	N3	1.6°	46.5°
O2	C7	N3	C12	2.9°	5.0°
O2	C7	N3	H20	177.0°	175.0°
C9	C8	H11	H12	121.7°	120.0°
C8	C9	C10	C11	123.4°	120.0°
C8	C9	C10	H13	118.7°	120.1°
C8	C9	C11	H13	115.1°	120.0°
C8	C9	C10	H14	180.0°	175.9°
C8	C9	C10	H15	60.0°	55.9°
C8	C9	C10	H16	60.0°	64.1°
C8	C9	C11	H17	180.0°	60.0°
C8	C9	C11	H18	60.0°	180.0°
C8	C9	C11	H19	60.0°	59.9°
H11	C8	C9	C10	33.3°	53.7°
H11	C8	C9	C11	159.2°	66.3°
H11	C8	C9	H13	85.5°	173.8°
H12	C8	C9	C10	87.8°	173.7°
H12	C8	C9	C11	38.0°	53.7°
H12	C8	C9	H13	153.3°	66.2°
C10	C9	C11	H13	117.9°	120.0°
C9	C10	H14	H15	120.0°	120.0°
C9	C10	H14	H16	120.0°	120.0°
C9	C10	H15	H16	120.0°	119.9°
C10	C9	C11	H17	53.0°	180.0°
C10	C9	C11	H18	67.0°	60.0°
C10	C9	C11	H19	173.0°	60.1°
C11	C9	C10	H14	56.6°	64.1°
C11	C9	C10	H15	176.6°	175.9°
C11	C9	C10	H16	63.4°	55.9°
C9	C11	H17	H18	120.0°	120.1°
C9	C11	H17	H19	120.0°	120.0°
C9	C11	H18	H19	120.0°	120.1°
H13	C9	C10	H14	61.3°	55.8°
H13	C9	C10	H15	58.7°	64.2°
H13	C9	C10	H16	178.7°	175.8°
H13	C9	C11	H17	64.9°	60.0°
H13	C9	C11	H18	175.1°	60.0°
H13	C9	C11	H19	55.1°	180.0°
H14	C10	H15	H16	120.0°	120.1°
H17	C11	H18	H19	120.0°	119.9°
C12	N3	H20	C7	180.0°	179.9°
N3	C12	C13	H21	119.4°	120.1°
N3	C12	C13	H22	119.4°	120.0°
N3	C12	H21	H22	121.8°	120.0°
N3	C12	C13	O3	39.4°	0.0°
N3	C12	C13	N4	137.4°	179.9°
H20	N3	C12	C13	107.8°	0.1°
H20	N3	C12	H21	132.8°	120.0°
H20	N3	C12	H22	11.5°	120.0°
C13	C12	H21	H22	121.8°	119.9°
C12	C13	O3	N4	176.8°	180.0°
C12	C13	N4	O4	178.1°	180.0°
C12	C13	N4	H23	1.9°	0.0°
C13	C12	N3	C7	72.2°	180.0°
H21	C12	C13	O3	158.8°	120.1°
H21	C12	C13	N4	18.0°	60.0°
H21	C12	N3	C7	47.2°	59.9°
H22	C12	C13	O3	79.9°	120.0°
H22	C12	C13	N4	103.2°	60.0°
H22	C12	N3	C7	168.5°	60.1°
O3	C13	N4	O4	1.3°	0.1°
O3	C13	N4	H23	178.7°	180.0°
O4	N4	H23	C13	180.0°	180.0°
H23	N4	O4	H24	179.4°	0.0°
H24	O4	N4	C13	0.6°	180.0°

Release date:	2012-12-12
Last modified:	2023-09-20
Processing site:	PDBE