835

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C4	doub	1.21Å	1.24Å
C4	C5	sing	1.51Å	1.41Å
C4	N1	sing	1.34Å	1.39Å
C5	C1	sing	1.53Å	1.53Å
N1	C3	sing	1.34Å	1.33Å
C1	C2	sing	1.53Å	1.58Å
C3	C2	sing	1.51Å	1.37Å
C3	O2	doub	1.21Å	1.24Å
C2	N2	sing	1.46Å	1.49Å
O3	C9	doub	1.22Å	1.24Å
N2	C9	sing	1.35Å	1.39Å
N2	C6	sing	1.36Å	1.38Å
C9	C8	sing	1.47Å	1.39Å
C14	C6	sing	1.51Å	1.40Å
C6	N3	doub	1.30Å	1.35Å
N4	C13	sing	1.39Å	1.36Å
C8	C13	doub	1.40Å	1.43Å	Aromatic
C8	C7	sing	1.41Å	1.39Å	Aromatic
C13	C12	sing	1.39Å	1.39Å	Aromatic
N3	C7	sing	1.36Å	1.35Å
C7	C10	doub	1.39Å	1.39Å	Aromatic
C12	C11	doub	1.38Å	1.41Å	Aromatic
C10	C11	sing	1.38Å	1.40Å	Aromatic
N1	H1	sing	0.97Å	1.00Å
C5	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C1	H4	sing	1.09Å	1.10Å
C1	H5	sing	1.09Å	1.10Å
C2	H6	sing	1.09Å	1.10Å
N4	H7	sing	0.97Å	1.00Å
N4	H8	sing	0.97Å	1.00Å
C12	H9	sing	1.08Å	1.08Å
C11	H10	sing	1.08Å	1.08Å
C10	H11	sing	1.08Å	1.08Å
C14	H12	sing	1.09Å	1.10Å
C14	H13	sing	1.09Å	1.10Å
C14	H14	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C4	C5	123.7°	119.3°
O1	C4	N1	116.9°	119.4°
C5	C4	N1	118.5°	121.3°
C4	C5	C1	110.1°	109.1°
C4	C5	H2	109.3°	109.6°
C4	C5	H3	109.3°	109.5°
C4	N1	C3	127.2°	122.6°
C4	N1	H1	116.4°	118.7°
C5	C1	C2	109.6°	108.5°
C1	C5	H2	109.3°	109.6°
C1	C5	H3	109.3°	109.5°
C5	C1	H4	109.5°	109.6°
C5	C1	H5	109.4°	109.6°
N1	C3	C2	118.1°	121.3°
N1	C3	O2	119.9°	119.3°
C3	N1	H1	116.4°	118.8°
C1	C2	C3	113.0°	109.2°
C1	C2	N2	108.0°	109.7°
C2	C1	H4	109.4°	109.6°
C2	C1	H5	109.5°	109.6°
C1	C2	H6	106.2°	109.3°
C2	C3	O2	121.9°	119.3°
C3	C2	N2	113.4°	109.5°
C3	C2	H6	108.7°	109.5°
C2	N2	C9	118.0°	119.7°
C2	N2	C6	121.1°	119.7°
N2	C2	H6	107.2°	109.5°
O3	C9	N2	119.2°	121.2°
O3	C9	C8	120.0°	121.3°
C9	N2	C6	120.8°	120.6°
N2	C9	C8	120.8°	117.5°
N2	C6	C14	122.9°	118.3°
N2	C6	N3	118.5°	123.3°
C9	C8	C13	123.4°	122.0°
C9	C8	C7	115.7°	118.0°
C14	C6	N3	118.5°	118.3°
C6	C14	H12	109.5°	109.4°
C6	C14	H13	109.5°	109.5°
C6	C14	H14	109.4°	109.5°
C6	N3	C7	120.6°	121.6°
N4	C13	C8	121.3°	120.3°
N4	C13	C12	119.1°	120.3°
C13	N4	H7	109.5°	120.0°
C13	N4	H8	109.5°	120.0°
C13	C8	C7	120.9°	120.0°
C8	C13	C12	119.6°	119.4°
C8	C7	N3	123.4°	119.0°
C8	C7	C10	119.7°	119.4°
C13	C12	C11	118.8°	120.4°
C13	C12	H9	120.6°	119.8°
N3	C7	C10	116.9°	121.6°
C7	C10	C11	119.9°	119.8°
C7	C10	H11	120.0°	120.0°
C12	C11	C10	121.2°	121.0°
C11	C12	H9	120.6°	119.8°
C12	C11	H10	119.4°	119.5°
C10	C11	H10	119.4°	119.5°
C11	C10	H11	120.1°	120.1°
H2	C5	H3	109.5°	109.6°
H4	C1	H5	109.4°	109.8°
H7	N4	H8	109.5°	120.0°
H12	C14	H13	109.4°	109.5°
H12	C14	H14	109.5°	109.4°
H13	C14	H14	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C4	C5	N1	169.1°	180.0°
O1	C4	C5	C1	159.6°	150.8°
O1	C4	N1	C3	176.7°	179.4°
O1	C4	N1	H1	3.3°	0.6°
O1	C4	C5	H2	39.5°	89.2°
O1	C4	C5	H3	80.3°	31.0°
C4	C5	C1	H2	120.1°	119.9°
C4	C5	C1	H3	120.1°	119.8°
C5	C4	N1	C3	6.9°	0.6°
C4	C5	C1	C2	51.5°	55.6°
C5	C4	N1	H1	173.1°	179.4°
C4	C5	H2	H3	119.7°	120.2°
C4	C5	C1	H4	68.5°	175.3°
C4	C5	C1	H5	171.6°	64.1°
N1	C4	C5	C1	31.4°	29.2°
C4	N1	C3	H1	180.0°	179.9°
C4	N1	C3	C2	4.7°	0.6°
C4	N1	C3	O2	178.2°	179.2°
N1	C4	C5	H2	151.5°	90.8°
N1	C4	C5	H3	88.7°	149.0°
C5	C1	C2	H4	120.0°	119.7°
C5	C1	C2	H5	120.0°	119.7°
C5	C1	C2	C3	50.8°	55.6°
C5	C1	C2	N2	177.0°	64.4°
C1	C5	H2	H3	119.7°	120.1°
C5	C1	H4	H5	119.9°	120.5°
C5	C1	C2	H6	68.2°	175.4°
N1	C3	C2	C1	27.2°	29.1°
N1	C3	C2	O2	177.1°	179.8°
N1	C3	C2	N2	150.4°	91.0°
N1	C3	C2	H6	90.4°	148.8°
C1	C2	C3	N2	123.3°	120.2°
C1	C2	C3	H6	117.6°	119.7°
C1	C2	C3	O2	155.7°	150.7°
C1	C2	N2	H6	114.1°	120.0°
C1	C2	N2	C9	66.3°	101.8°
C1	C2	N2	C6	113.6°	77.9°
C2	C1	C5	H2	171.6°	64.3°
C2	C1	C5	H3	68.6°	175.5°
C2	C1	H4	H5	120.0°	120.5°
C3	C2	N2	H6	119.9°	120.2°
C3	C2	N2	C9	59.6°	18.0°
C3	C2	N2	C6	120.4°	162.3°
C2	C3	N1	H1	175.3°	179.5°
C3	C2	C1	H4	69.2°	175.3°
C3	C2	C1	H5	170.9°	64.1°
O2	C3	C2	N2	32.5°	89.2°
O2	C3	N1	H1	1.8°	0.8°
O2	C3	C2	H6	86.6°	31.0°
C2	N2	C9	O3	1.6°	0.0°
C2	N2	C9	C6	180.0°	179.7°
C2	N2	C9	C8	177.6°	180.0°
C2	N2	C6	C14	2.9°	0.0°
C2	N2	C6	N3	180.0°	179.7°
N2	C2	C1	H4	57.0°	55.2°
N2	C2	C1	H5	62.9°	175.8°
O3	C9	N2	C8	179.3°	180.0°
O3	C9	N2	C6	178.4°	179.7°
O3	C9	C8	C13	0.0°	0.0°
O3	C9	C8	C7	177.8°	180.0°
C9	N2	C6	C14	177.1°	179.7°
C9	N2	C6	N3	0.0°	0.6°
N2	C9	C8	C13	179.2°	180.0°
N2	C9	C8	C7	2.9°	0.0°
C9	N2	C2	H6	179.6°	138.2°
C6	N2	C9	C8	2.3°	0.3°
N2	C6	C14	N3	177.1°	179.7°
N2	C6	N3	C7	1.6°	0.6°
C6	N2	C2	H6	0.5°	42.1°
N2	C6	C14	H12	177.1°	84.4°
N2	C6	C14	H13	62.9°	155.6°
N2	C6	C14	H14	57.1°	35.5°
C9	C8	C13	N4	2.0°	0.0°
C9	C8	C13	C7	177.7°	180.0°
C9	C8	C13	C12	179.3°	180.0°
C9	C8	C7	N3	1.4°	0.0°
C9	C8	C7	C10	179.6°	180.0°
C14	C6	N3	C7	178.9°	179.7°
C6	C14	H12	H13	120.0°	120.0°
C6	C14	H12	H14	120.0°	120.0°
C6	C14	H13	H14	120.0°	120.0°
C6	N3	C7	C8	0.9°	0.3°
C6	N3	C7	C10	178.1°	179.7°
N3	C6	C14	H12	0.0°	95.3°
N3	C6	C14	H13	120.0°	24.7°
N3	C6	C14	H14	120.0°	144.8°
N4	C13	C8	C12	178.7°	179.9°
N4	C13	C8	C7	179.7°	180.0°
N4	C13	C12	C11	179.6°	179.9°
C13	N4	H7	H8	120.0°	179.9°
N4	C13	C12	H9	0.4°	0.1°
C13	C8	C7	N3	179.3°	180.0°
C13	C8	C7	C10	1.8°	0.0°
C8	C13	C12	C11	0.8°	0.0°
C8	C13	N4	H7	180.0°	8.7°
C8	C13	N4	H8	60.0°	171.4°
C8	C13	C12	H9	179.2°	180.0°
C7	C8	C13	C12	1.6°	0.0°
C8	C7	N3	C10	179.0°	180.0°
C8	C7	C10	C11	1.2°	0.1°
C8	C7	C10	H11	178.8°	179.9°
C13	C12	C11	H9	180.0°	180.0°
C13	C12	C11	C10	0.3°	0.1°
C12	C13	N4	H7	1.3°	171.4°
C12	C13	N4	H8	121.3°	8.5°
C13	C12	C11	H10	179.8°	180.0°
N3	C7	C10	C11	179.8°	179.9°
N3	C7	C10	H11	0.2°	0.1°
C7	C10	C11	C12	0.4°	0.1°
C7	C10	C11	H11	180.0°	180.0°
C7	C10	C11	H10	179.6°	180.0°
C12	C11	C10	H10	180.0°	179.9°
C12	C11	C10	H11	179.6°	179.9°
C10	C11	C12	H9	179.7°	179.9°
H2	C5	C1	H4	51.6°	55.4°
H2	C5	C1	H5	68.4°	176.0°
H3	C5	C1	H4	171.4°	64.9°
H3	C5	C1	H5	51.5°	55.7°
H4	C1	C2	H6	171.8°	64.9°
H5	C1	C2	H6	51.8°	55.7°
H9	C12	C11	H10	0.3°	0.0°
H10	C11	C10	H11	0.4°	0.0°
H12	C14	H13	H14	120.0°	120.0°

Release date:	2022-03-16
Definition date:	2021-09-29
Last modified:	2022-08-22
Release status:	REL
Processing site:	PDBE
Derived from:	7PSO