IZS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C4	N	sing	1.47Å	1.46Å
C3	N	sing	1.47Å	1.46Å
C3	C2	sing	1.51Å	1.51Å
O1	C2	doub	1.21Å	1.21Å
N	C5	sing	1.38Å	1.37Å
C2	O	sing	1.34Å	1.34Å
N1	C5	doub	1.32Å	1.36Å	Aromatic
N1	C6	sing	1.32Å	1.34Å	Aromatic
C5	N2	sing	1.32Å	1.36Å	Aromatic
O	C1	sing	1.45Å	1.46Å
C31	C32	sing	1.53Å	1.52Å
C1	C	sing	1.53Å	1.50Å
N2	C8	doub	1.32Å	1.34Å	Aromatic
C32	C6	sing	1.51Å	1.50Å
C6	C7	doub	1.39Å	1.38Å	Aromatic
C8	C7	sing	1.39Å	1.38Å	Aromatic
C8	C9	sing	1.51Å	1.50Å
C9	C10	sing	1.53Å	1.52Å
C	H1	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C	H3	sing	1.09Å	1.10Å
C1	H4	sing	1.09Å	1.10Å
C1	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C3	H7	sing	1.09Å	1.10Å
C7	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.09Å	1.10Å
C9	H10	sing	1.09Å	1.10Å
C10	H11	sing	1.09Å	1.10Å
C10	H12	sing	1.09Å	1.10Å
C10	H13	sing	1.09Å	1.10Å
C31	H14	sing	1.09Å	1.10Å
C31	H15	sing	1.09Å	1.10Å
C31	H16	sing	1.09Å	1.10Å
C32	H17	sing	1.09Å	1.10Å
C32	H18	sing	1.09Å	1.10Å
C4	H19	sing	1.09Å	1.10Å
C4	H20	sing	1.09Å	1.10Å
C4	H21	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4	N	C3	112.0°	120.0°
C4	N	C5	121.6°	120.0°
N	C4	H19	109.5°	109.5°
N	C4	H20	109.5°	109.5°
N	C4	H21	109.5°	109.5°
N	C3	C2	113.0°	109.5°
C3	N	C5	121.0°	120.0°
N	C3	H6	108.6°	109.5°
N	C3	H7	108.6°	109.5°
C3	C2	O1	125.3°	120.0°
C3	C2	O	110.1°	120.0°
C2	C3	H6	108.6°	109.5°
C2	C3	H7	108.6°	109.5°
O1	C2	O	124.5°	120.0°
N	C5	N1	117.5°	119.2°
N	C5	N2	116.1°	119.2°
C2	O	C1	116.7°	117.0°
C5	N1	C6	115.6°	120.8°
N1	C5	N2	126.3°	121.6°
N1	C6	C32	116.5°	120.4°
N1	C6	C7	122.1°	119.2°
C5	N2	C8	115.6°	120.7°
O	C1	C	108.6°	109.5°
O	C1	H4	109.7°	109.5°
O	C1	H5	109.7°	109.5°
C31	C32	C6	105.7°	109.5°
C32	C31	H14	109.5°	109.5°
C32	C31	H15	109.4°	109.5°
C32	C31	H16	109.5°	109.4°
C31	C32	H17	110.4°	109.4°
C31	C32	H18	110.4°	109.4°
C1	C	H1	109.5°	109.5°
C1	C	H2	109.5°	109.5°
C1	C	H3	109.5°	109.5°
C	C1	H4	109.7°	109.5°
C	C1	H5	109.7°	109.5°
N2	C8	C7	122.2°	119.2°
N2	C8	C9	116.0°	120.4°
C32	C6	C7	121.4°	120.4°
C6	C32	H17	110.4°	109.5°
C6	C32	H18	110.4°	109.5°
C6	C7	C8	118.1°	118.6°
C6	C7	H8	121.0°	120.7°
C7	C8	C9	121.7°	120.4°
C8	C7	H8	121.0°	120.7°
C8	C9	C10	109.0°	109.5°
C8	C9	H9	109.6°	109.5°
C8	C9	H10	109.6°	109.5°
C10	C9	H9	109.6°	109.5°
C10	C9	H10	109.6°	109.4°
C9	C10	H11	109.5°	109.5°
C9	C10	H12	109.5°	109.5°
C9	C10	H13	109.5°	109.5°
H1	C	H2	109.5°	109.5°
H1	C	H3	109.5°	109.5°
H2	C	H3	109.4°	109.4°
H4	C1	H5	109.5°	109.5°
H6	C3	H7	109.5°	109.5°
H9	C9	H10	109.4°	109.5°
H11	C10	H12	109.5°	109.5°
H11	C10	H13	109.4°	109.4°
H12	C10	H13	109.5°	109.5°
H14	C31	H15	109.4°	109.4°
H14	C31	H16	109.5°	109.5°
H15	C31	H16	109.5°	109.5°
H17	C32	H18	109.5°	109.5°
H19	C4	H20	109.5°	109.5°
H19	C4	H21	109.5°	109.4°
H20	C4	H21	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C4	N	C3	C5	154.4°	180.0°
C4	N	C3	C2	124.0°	90.0°
C4	N	C5	N1	11.9°	180.0°
C4	N	C5	N2	166.2°	0.0°
C4	N	C3	H6	115.5°	30.0°
C4	N	C3	H7	3.5°	150.0°
N	C4	H19	H20	120.0°	120.0°
N	C4	H19	H21	120.0°	120.0°
N	C4	H20	H21	120.0°	120.0°
N	C3	C2	H6	120.5°	120.0°
N	C3	C2	H7	120.5°	120.0°
N	C3	C2	O1	89.2°	0.0°
N	C3	C2	O	92.5°	180.0°
C3	N	C5	N1	140.1°	0.0°
C3	N	C5	N2	41.8°	180.0°
N	C3	H6	H7	118.4°	120.0°
C3	N	C4	H19	180.0°	90.0°
C3	N	C4	H20	60.0°	30.0°
C3	N	C4	H21	60.0°	150.0°
C3	C2	O1	O	178.1°	180.0°
C2	C3	N	C5	81.6°	90.0°
C3	C2	O	C1	173.9°	180.0°
C2	C3	H6	H7	118.4°	120.0°
O1	C2	O	C1	4.5°	0.0°
O1	C2	C3	H6	150.3°	120.0°
O1	C2	C3	H7	31.4°	120.0°
N	C5	N1	N2	177.9°	180.0°
N	C5	N1	C6	175.7°	179.7°
N	C5	N2	C8	176.4°	180.0°
C5	N	C3	H6	39.0°	150.0°
C5	N	C3	H7	157.9°	30.0°
C5	N	C4	H19	25.8°	90.0°
C5	N	C4	H20	145.8°	150.0°
C5	N	C4	H21	94.2°	30.0°
C2	O	C1	C	173.2°	180.0°
C2	O	C1	H4	67.0°	60.0°
C2	O	C1	H5	53.3°	60.0°
O	C2	C3	H6	28.0°	60.0°
O	C2	C3	H7	147.0°	60.0°
N1	C5	N2	C8	1.5°	0.0°
C5	N1	C6	C32	179.8°	179.8°
C5	N1	C6	C7	0.5°	0.5°
C6	N1	C5	N2	2.2°	0.2°
N1	C6	C32	C31	71.4°	54.8°
N1	C6	C32	C7	179.7°	179.8°
N1	C6	C7	C8	1.6°	0.5°
N1	C6	C7	H8	178.4°	179.8°
N1	C6	C32	H17	48.0°	174.8°
N1	C6	C32	H18	169.2°	65.2°
C5	N2	C8	C7	0.8°	0.0°
C5	N2	C8	C9	175.4°	180.0°
O	C1	C	H4	119.8°	120.0°
O	C1	C	H5	119.8°	120.0°
O	C1	C	H1	180.0°	180.0°
O	C1	C	H2	60.0°	60.0°
O	C1	C	H3	60.0°	60.0°
O	C1	H4	H5	120.4°	120.0°
C31	C32	C6	H17	119.4°	120.0°
C31	C32	C6	H18	119.4°	120.0°
C31	C32	C6	C7	108.3°	125.0°
C32	C31	H14	H15	120.0°	120.0°
C32	C31	H14	H16	120.0°	120.0°
C32	C31	H15	H16	120.0°	120.0°
C31	C32	H17	H18	121.7°	119.9°
C1	C	H1	H2	120.0°	120.0°
C1	C	H1	H3	120.0°	120.1°
C1	C	H2	H3	120.0°	120.0°
C	C1	H4	H5	120.5°	120.0°
N2	C8	C7	C6	2.3°	0.2°
N2	C8	C7	C9	176.0°	179.9°
N2	C8	C9	C10	134.6°	55.0°
N2	C8	C7	H8	177.7°	180.0°
N2	C8	C9	H9	14.7°	65.0°
N2	C8	C9	H10	105.5°	175.0°
C32	C6	C7	C8	178.1°	179.7°
C32	C6	C7	H8	1.9°	0.0°
C6	C32	C31	H14	180.0°	180.0°
C6	C32	C31	H15	60.0°	60.0°
C6	C32	C31	H16	60.0°	60.0°
C6	C32	H17	H18	121.7°	120.1°
C6	C7	C8	H8	180.0°	179.8°
C6	C7	C8	C9	173.7°	179.7°
C7	C6	C32	H17	132.3°	5.0°
C7	C6	C32	H18	11.1°	115.0°
C7	C8	C9	C10	41.6°	125.0°
C7	C8	C9	H9	161.6°	115.0°
C7	C8	C9	H10	78.3°	5.0°
C8	C9	C10	H9	119.9°	120.0°
C8	C9	C10	H10	119.9°	120.0°
C9	C8	C7	H8	6.3°	0.1°
C8	C9	H9	H10	120.2°	120.0°
C8	C9	C10	H11	180.0°	180.0°
C8	C9	C10	H12	60.0°	60.0°
C8	C9	C10	H13	60.0°	60.0°
C10	C9	H9	H10	120.2°	119.9°
C9	C10	H11	H12	120.0°	120.0°
C9	C10	H11	H13	120.0°	120.0°
C9	C10	H12	H13	120.0°	120.0°
H1	C	H2	H3	120.0°	120.0°
H1	C	C1	H4	60.2°	60.0°
H1	C	C1	H5	60.1°	60.0°
H2	C	C1	H4	179.8°	60.0°
H2	C	C1	H5	59.9°	180.0°
H3	C	C1	H4	59.9°	180.0°
H3	C	C1	H5	179.8°	60.0°
H9	C9	C10	H11	60.0°	60.0°
H9	C9	C10	H12	179.9°	180.0°
H9	C9	C10	H13	59.9°	60.0°
H10	C9	C10	H11	60.1°	60.0°
H10	C9	C10	H12	60.0°	60.0°
H10	C9	C10	H13	180.0°	180.0°
H11	C10	H12	H13	120.0°	120.0°
H14	C31	H15	H16	120.0°	120.0°
H14	C31	C32	H17	60.5°	60.0°
H14	C31	C32	H18	60.6°	60.0°
H15	C31	C32	H17	59.4°	60.0°
H15	C31	C32	H18	179.4°	180.0°
H16	C31	C32	H17	179.4°	180.0°
H16	C31	C32	H18	59.4°	60.1°
H19	C4	H20	H21	120.0°	120.0°

Release date:	2023-10-25
Definition date:	2023-08-04
Last modified:	2024-09-27
Release status:	REL
Processing site:	PDBE
Derived from:	8Q1R