SZ2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	O	sing	1.21Å	1.32Å	Aromatic
N1	C7	doub	1.31Å	1.33Å	Aromatic
O	C6	sing	1.34Å	1.34Å	Aromatic
C12	C11	doub	1.38Å	1.41Å	Aromatic
C12	C8	sing	1.40Å	1.42Å	Aromatic
C11	N2	sing	1.32Å	1.36Å	Aromatic
C7	C8	sing	1.48Å	1.45Å
C7	N	sing	1.35Å	1.47Å	Aromatic
C6	C3	sing	1.51Å	1.46Å
C6	N	doub	1.31Å	1.34Å	Aromatic
C8	C9	doub	1.40Å	1.39Å	Aromatic
C3	C2	sing	1.53Å	1.52Å
C3	C4	sing	1.53Å	1.51Å
C2	C1	sing	1.53Å	1.53Å
C1	C	sing	1.53Å	1.53Å
N2	C10	doub	1.32Å	1.35Å	Aromatic
C9	C10	sing	1.38Å	1.39Å	Aromatic
C4	C5	sing	1.53Å	1.54Å
C5	C	sing	1.53Å	1.51Å
C4	H1	sing	1.09Å	1.10Å
C4	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.09Å	1.10Å
C10	H5	sing	1.08Å	1.08Å
C12	H6	sing	1.08Å	1.08Å
C11	H7	sing	1.08Å	1.08Å
C9	H8	sing	1.08Å	1.08Å
C3	H9	sing	1.09Å	1.10Å
C2	H10	sing	1.09Å	1.10Å
C2	H11	sing	1.09Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
C1	H13	sing	1.09Å	1.10Å
C	H14	sing	1.09Å	1.10Å
C	H15	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	N1	C7	105.5°	110.1°
N1	O	C6	111.9°	110.1°
N1	C7	C8	122.3°	126.5°
N1	C7	N	110.5°	107.1°
O	C6	C3	113.3°	126.5°
O	C6	N	110.6°	107.1°
C11	C12	C8	117.4°	119.1°
C12	C11	N2	122.0°	120.8°
C11	C12	H6	121.3°	120.5°
C12	C11	H7	119.0°	119.6°
C12	C8	C7	119.5°	121.0°
C12	C8	C9	120.5°	118.1°
C8	C12	H6	121.3°	120.5°
C11	N2	C10	118.6°	122.0°
N2	C11	H7	119.0°	119.5°
C8	C7	N	127.1°	126.4°
C7	C8	C9	120.1°	120.9°
C7	N	C6	101.5°	105.6°
C3	C6	N	136.0°	126.4°
C6	C3	C2	110.1°	109.5°
C6	C3	C4	109.0°	109.5°
C6	C3	H9	108.9°	109.5°
C8	C9	C10	117.4°	119.0°
C8	C9	H8	121.3°	120.5°
C2	C3	C4	112.3°	109.5°
C3	C2	C1	110.1°	109.5°
C2	C3	H9	108.1°	109.4°
C3	C2	H10	109.3°	109.4°
C3	C2	H11	109.3°	109.5°
C3	C4	C5	109.9°	109.5°
C3	C4	H1	109.4°	109.5°
C3	C4	H2	109.4°	109.5°
C4	C3	H9	108.3°	109.5°
C2	C1	C	112.5°	109.5°
C1	C2	H10	109.3°	109.5°
C1	C2	H11	109.3°	109.5°
C2	C1	H12	108.7°	109.5°
C2	C1	H13	108.7°	109.4°
C1	C	C5	106.6°	109.5°
C	C1	H12	108.7°	109.5°
C	C1	H13	108.7°	109.5°
C1	C	H14	110.2°	109.4°
C1	C	H15	110.2°	109.5°
N2	C10	C9	124.1°	120.8°
N2	C10	H5	118.0°	119.6°
C9	C10	H5	118.0°	119.6°
C10	C9	H8	121.3°	120.5°
C4	C5	C	105.7°	109.5°
C5	C4	H1	109.3°	109.4°
C5	C4	H2	109.4°	109.5°
C4	C5	H3	110.4°	109.5°
C4	C5	H4	110.4°	109.5°
C	C5	H3	110.4°	109.5°
C	C5	H4	110.4°	109.5°
C5	C	H14	110.2°	109.5°
C5	C	H15	110.2°	109.5°
H1	C4	H2	109.5°	109.5°
H3	C5	H4	109.5°	109.4°
H10	C2	H11	109.4°	109.4°
H12	C1	H13	109.4°	109.5°
H14	C	H15	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	N1	C7	C8	176.3°	180.0°
O	N1	C7	N	0.5°	0.0°
N1	O	C6	C3	176.9°	180.0°
N1	O	C6	N	1.2°	0.1°
C7	N1	O	C6	0.4°	0.0°
N1	C7	C8	C12	4.8°	179.7°
N1	C7	C8	N	176.2°	180.0°
N1	C7	N	C6	1.2°	0.0°
N1	C7	C8	C9	176.0°	0.0°
O	C6	N	C7	1.4°	0.0°
O	C6	C3	N	177.5°	179.9°
O	C6	C3	C2	110.3°	59.9°
O	C6	C3	C4	126.2°	60.1°
O	C6	C3	H9	8.2°	179.9°
C11	C12	C8	H6	180.0°	179.9°
C12	C11	N2	H7	180.0°	179.9°
C11	C12	C8	C7	178.0°	180.0°
C11	C12	C8	C9	1.1°	0.3°
C12	C11	N2	C10	0.2°	0.0°
C8	C12	C11	N2	1.2°	0.0°
C12	C8	C7	C9	179.1°	179.7°
C12	C8	C7	N	179.0°	0.3°
C12	C8	C9	C10	0.1°	0.6°
C8	C12	C11	H7	178.8°	179.9°
C12	C8	C9	H8	179.9°	179.7°
C11	N2	C10	C9	1.0°	0.2°
C11	N2	C10	H5	179.0°	180.0°
N2	C11	C12	H6	178.8°	180.0°
C8	C7	N	C6	175.4°	180.0°
C7	C8	C9	C10	179.1°	179.8°
C7	C8	C12	H6	2.0°	0.1°
C7	C8	C9	H8	0.9°	0.0°
C7	N	C6	C3	176.2°	180.0°
N	C7	C8	C9	0.2°	180.0°
C6	C3	C2	C4	121.7°	120.0°
C6	C3	C2	H9	118.9°	120.0°
C6	C3	C4	H9	118.4°	120.0°
C6	C3	C2	C1	170.8°	180.0°
C6	C3	C4	C5	179.4°	180.0°
C6	C3	C4	H1	60.5°	60.0°
C6	C3	C4	H2	59.4°	60.0°
C6	C3	C2	H10	50.7°	60.0°
C6	C3	C2	H11	69.1°	60.0°
N	C6	C3	C2	67.3°	120.0°
N	C6	C3	C4	56.3°	120.0°
N	C6	C3	H9	174.3°	0.0°
C8	C9	C10	N2	1.1°	0.5°
C8	C9	C10	H8	180.0°	179.8°
C8	C9	C10	H5	178.9°	179.7°
C9	C8	C12	H6	178.9°	179.8°
C2	C3	C4	H9	119.3°	119.9°
C3	C2	C1	H10	120.1°	120.0°
C3	C2	C1	H11	120.1°	120.0°
C3	C2	C1	C	52.5°	60.0°
C2	C3	C4	C5	57.1°	60.0°
C2	C3	C4	H1	177.2°	60.0°
C2	C3	C4	H2	62.9°	179.9°
C3	C2	H10	H11	119.7°	120.0°
C3	C2	C1	H12	173.0°	180.0°
C3	C2	C1	H13	67.9°	60.0°
C4	C3	C2	C1	49.1°	60.0°
C3	C4	C5	H1	120.1°	120.0°
C3	C4	C5	H2	120.1°	120.0°
C3	C4	C5	C	66.0°	60.0°
C3	C4	H1	H2	119.8°	120.0°
C3	C4	C5	H3	53.5°	60.0°
C3	C4	C5	H4	174.6°	180.0°
C4	C3	C2	H10	71.0°	60.0°
C4	C3	C2	H11	169.2°	180.0°
C2	C1	C	H12	120.5°	120.0°
C2	C1	C	H13	120.5°	119.9°
C2	C1	C	C5	62.9°	59.9°
C1	C2	C3	H9	70.3°	60.0°
C1	C2	H10	H11	119.7°	120.0°
C2	C1	H12	H13	118.6°	119.9°
C2	C1	C	H14	56.6°	180.0°
C2	C1	C	H15	177.5°	60.0°
C1	C	C5	C4	67.2°	60.0°
C1	C	C5	H14	119.5°	120.0°
C1	C	C5	H15	119.5°	120.0°
C1	C	C5	H3	52.2°	60.0°
C1	C	C5	H4	173.4°	180.0°
C	C1	C2	H10	67.6°	60.0°
C	C1	C2	H11	172.6°	180.0°
C	C1	H12	H13	118.6°	120.1°
C1	C	H14	H15	121.3°	120.0°
N2	C10	C9	H5	180.0°	179.8°
C10	N2	C11	H7	179.9°	180.0°
N2	C10	C9	H8	178.9°	179.7°
C4	C5	C	H3	119.4°	120.0°
C4	C5	C	H4	119.4°	120.1°
C5	C4	H1	H2	119.8°	120.0°
C4	C5	H3	H4	121.7°	120.0°
C5	C4	C3	H9	62.2°	60.0°
C4	C5	C	H14	52.3°	180.0°
C4	C5	C	H15	173.3°	60.0°
C	C5	C4	H1	173.9°	60.0°
C	C5	C4	H2	54.1°	180.0°
C	C5	H3	H4	121.8°	120.0°
C5	C	C1	H12	176.6°	179.9°
C5	C	C1	H13	57.5°	60.0°
C5	C	H14	H15	121.4°	120.0°
H1	C4	C5	H3	66.6°	180.0°
H1	C4	C5	H4	54.5°	60.0°
H1	C4	C3	H9	57.9°	179.9°
H2	C4	C5	H3	173.5°	60.0°
H2	C4	C5	H4	65.3°	60.0°
H2	C4	C3	H9	177.8°	60.0°
H3	C5	C	H14	171.7°	60.0°
H3	C5	C	H15	67.3°	180.0°
H4	C5	C	H14	67.1°	60.0°
H4	C5	C	H15	53.9°	60.1°
H5	C10	C9	H8	1.1°	0.1°
H6	C12	C11	H7	1.2°	0.0°
H9	C3	C2	H10	169.6°	180.0°
H9	C3	C2	H11	49.8°	60.0°
H10	C2	C1	H12	52.9°	60.0°
H10	C2	C1	H13	172.0°	180.0°
H11	C2	C1	H12	66.9°	60.0°
H11	C2	C1	H13	52.2°	60.0°
H12	C1	C	H14	63.9°	60.0°
H12	C1	C	H15	57.1°	60.0°
H13	C1	C	H14	177.1°	60.1°
H13	C1	C	H15	62.0°	180.0°

Release date:	2020-12-23
Definition date:	2020-12-08
Last modified:	2020-12-18
Release status:	REL
Processing site:	PDBE
Derived from:	7B6K