ZJZ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL1	C12	sing	0.00Å	1.78Å
C12	C11	doub	0.00Å	1.39Å	Aromatic
C12	C13	sing	0.00Å	1.39Å	Aromatic
C11	C10	sing	0.00Å	1.39Å	Aromatic
N24	C22	sing	0.00Å	1.34Å
C13	C8	doub	0.00Å	1.40Å	Aromatic
C10	C9	doub	0.00Å	1.40Å	Aromatic
C22	N9	sing	0.00Å	1.36Å
C22	S23	doub	0.00Å	1.71Å
N9	N8	sing	0.00Å	1.43Å
C8	C9	sing	0.00Å	1.43Å	Aromatic
C8	C7	sing	0.00Å	1.50Å
C9	N14	sing	0.00Å	1.37Å
S23	PT1	sing	0.00Å	2.36Å
N8	C7	doub	0.00Å	1.46Å
N8	PT1	sing	0.00Å	1.95Å
C7	C5	sing	0.00Å	1.52Å
PT1	C4	sing	0.00Å	2.02Å
C5	C4	sing	0.00Å	1.44Å	Aromatic
C5	C6	doub	0.00Å	1.35Å	Aromatic
C4	C3	doub	0.00Å	1.45Å	Aromatic
C6	C1	sing	0.00Å	1.41Å	Aromatic
C3	C2	sing	0.00Å	1.42Å	Aromatic
C1	C2	doub	0.00Å	1.41Å	Aromatic
C13	H1	sing	0.00Å	1.08Å
N14	H2	sing	0.00Å	1.00Å
N14	H3	sing	0.00Å	1.00Å
C10	H4	sing	0.00Å	1.08Å
C11	H5	sing	0.00Å	1.08Å
N24	H7	sing	0.00Å	1.00Å
N24	H8	sing	0.00Å	1.00Å
C3	H10	sing	0.00Å	1.08Å
C2	H11	sing	0.00Å	1.08Å
C1	H13	sing	0.00Å	1.08Å
C6	H14	sing	0.00Å	1.08Å
N9	H6	sing	0.00Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL1	C12	C11	119.9°	90.0°
CL1	C12	C13	118.3°	90.0°
C11	C12	C13	121.8°	90.0°
C12	C11	C10	119.6°	90.0°
C12	C11	H5	120.2°	90.0°
C12	C13	C8	120.1°	90.0°
C12	C13	H1	120.0°	90.0°
C11	C10	C9	119.8°	90.0°
C11	C10	H4	120.1°	90.0°
C10	C11	H5	120.2°	90.0°
N24	C22	N9	118.9°	90.0°
N24	C22	S23	118.7°	90.0°
C22	N24	H7	120.0°	90.0°
C22	N24	H8	120.0°	90.0°
C13	C8	C9	118.2°	90.0°
C13	C8	C7	119.6°	90.0°
C8	C13	H1	120.0°	90.0°
C10	C9	C8	120.6°	90.0°
C10	C9	N14	114.0°	90.0°
C9	C10	H4	120.1°	90.0°
N9	C22	S23	122.4°	90.0°
C22	N9	N8	117.6°	90.0°
C22	N9	H6	121.2°	90.0°
C22	S23	PT1	93.8°	90.0°
N9	N8	C7	128.8°	90.0°
N9	N8	PT1	117.4°	90.0°
N8	N9	H6	121.2°	90.0°
C9	C8	C7	122.2°	90.0°
C8	C9	N14	125.3°	90.0°
C8	C7	N8	114.2°	90.0°
C8	C7	C5	118.8°	90.0°
C9	N14	H2	109.5°	90.0°
C9	N14	H3	109.4°	90.0°
S23	PT1	N8	86.1°	90.0°
S23	PT1	C4	175.2°	90.0°
C7	N8	PT1	113.8°	90.0°
N8	C7	C5	103.1°	90.0°
N8	PT1	C4	90.6°	90.0°
C7	C5	C4	130.5°	90.0°
C7	C5	C6	125.4°	90.0°
PT1	C4	C5	99.0°	90.0°
PT1	C4	C3	141.6°	90.0°
C4	C5	C6	104.0°	90.0°
C5	C4	C3	119.5°	90.0°
C5	C6	C1	113.7°	90.0°
C5	C6	H14	123.1°	90.0°
C4	C3	C2	146.3°	90.0°
C4	C3	H10	106.9°	90.0°
C6	C1	C2	156.4°	90.0°
C6	C1	H13	101.8°	90.0°
C1	C6	H14	123.1°	90.0°
C3	C2	C1	71.3°	90.0°
C2	C3	H10	106.8°	90.0°
C3	C2	H11	144.4°	90.0°
C1	C2	H11	144.4°	90.0°
C2	C1	H13	101.8°	90.0°
H2	N14	H3	109.4°	90.0°
H7	N24	H8	120.0°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL1	C12	C11	C13	179.7°	90.0°
CL1	C12	C11	C10	179.0°	90.0°
CL1	C12	C13	C8	179.4°	90.0°
CL1	C12	C13	H1	0.6°	90.0°
CL1	C12	C11	H5	1.0°	90.0°
C12	C11	C10	H5	180.0°	90.0°
C11	C12	C13	C8	0.3°	90.0°
C12	C11	C10	C9	0.7°	90.0°
C11	C12	C13	H1	179.7°	90.0°
C12	C11	C10	H4	179.3°	90.0°
C13	C12	C11	C10	0.7°	90.0°
C12	C13	C8	H1	180.0°	90.0°
C12	C13	C8	C9	0.0°	90.0°
C12	C13	C8	C7	178.5°	90.0°
C13	C12	C11	H5	179.3°	90.0°
C11	C10	C9	H4	180.0°	90.0°
C11	C10	C9	C8	0.3°	90.0°
C11	C10	C9	N14	179.3°	90.0°
N24	C22	N9	S23	179.6°	90.0°
N24	C22	N9	N8	169.0°	90.0°
N24	C22	S23	PT1	163.4°	90.0°
C22	N24	H7	H8	180.0°	90.0°
N24	C22	N9	H6	11.0°	90.0°
C13	C8	C9	C10	0.0°	90.0°
C13	C8	C9	C7	178.5°	90.0°
C13	C8	C9	N14	179.6°	90.0°
C13	C8	C7	N8	91.2°	90.0°
C13	C8	C7	C5	30.8°	90.0°
C10	C9	C8	N14	179.5°	90.0°
C10	C9	C8	C7	178.4°	90.0°
C10	C9	N14	H2	180.0°	90.0°
C10	C9	N14	H3	60.0°	90.0°
C9	C10	C11	H5	179.3°	90.0°
C22	N9	N8	H6	180.0°	90.0°
N9	C22	S23	PT1	16.2°	90.0°
C22	N9	N8	C7	174.5°	90.0°
C22	N9	N8	PT1	4.5°	90.0°
N9	C22	N24	H7	179.6°	90.0°
N9	C22	N24	H8	0.4°	90.0°
S23	C22	N9	N8	10.6°	90.0°
C22	S23	PT1	N8	13.1°	90.0°
C22	S23	PT1	C4	33.1°	90.0°
S23	C22	N24	H7	0.0°	90.0°
S23	C22	N24	H8	180.0°	90.0°
S23	C22	N9	H6	169.4°	90.0°
N9	N8	C7	C8	32.7°	90.0°
N9	N8	PT1	S23	11.6°	90.0°
N9	N8	C7	PT1	179.0°	90.0°
N9	N8	C7	C5	163.0°	90.0°
N9	N8	PT1	C4	164.9°	90.0°
C9	C8	C7	N8	90.3°	90.0°
C9	C8	C7	C5	147.6°	90.0°
C9	C8	C13	H1	180.0°	90.0°
C8	C9	N14	H2	0.4°	90.0°
C8	C9	N14	H3	119.5°	90.0°
C8	C9	C10	H4	179.7°	90.0°
C7	C8	C9	N14	1.1°	90.0°
C8	C7	N8	C5	130.3°	90.0°
C8	C7	N8	PT1	148.3°	90.0°
C8	C7	C5	C4	141.7°	90.0°
C8	C7	C5	C6	39.6°	90.0°
C7	C8	C13	H1	1.5°	90.0°
C9	N14	H2	H3	120.0°	90.0°
N14	C9	C10	H4	0.8°	90.0°
S23	PT1	N8	C7	167.6°	90.0°
S23	PT1	N8	C4	176.5°	90.0°
S23	PT1	C4	C5	53.0°	90.0°
S23	PT1	C4	C3	127.6°	90.0°
C7	N8	PT1	C4	15.9°	90.0°
N8	C7	C5	C4	14.2°	90.0°
N8	C7	C5	C6	167.1°	90.0°
C7	N8	N9	H6	5.5°	90.0°
PT1	N8	C7	C5	17.9°	90.0°
N8	PT1	C4	C5	6.9°	90.0°
N8	PT1	C4	C3	173.6°	90.0°
PT1	N8	N9	H6	175.5°	90.0°
C7	C5	C4	PT1	2.9°	90.0°
C7	C5	C4	C6	178.9°	90.0°
C7	C5	C4	C3	176.8°	90.0°
C7	C5	C6	C1	172.6°	90.0°
C7	C5	C6	H14	7.3°	90.0°
PT1	C4	C5	C3	179.6°	90.0°
PT1	C4	C5	C6	178.3°	90.0°
PT1	C4	C3	C2	164.4°	90.0°
PT1	C4	C3	H10	15.6°	90.0°
C4	C5	C6	C1	6.3°	90.0°
C5	C4	C3	C2	16.3°	90.0°
C5	C4	C3	H10	163.8°	90.0°
C4	C5	C6	H14	173.7°	90.0°
C6	C5	C4	C3	2.1°	90.0°
C5	C6	C1	H14	180.0°	90.0°
C5	C6	C1	C2	47.2°	90.0°
C5	C6	C1	H13	132.9°	90.0°
C4	C3	C2	H10	180.0°	90.0°
C4	C3	C2	C1	22.9°	90.0°
C4	C3	C2	H11	157.1°	90.0°
C6	C1	C2	C3	47.5°	90.0°
C6	C1	C2	H13	180.0°	90.0°
C6	C1	C2	H11	132.6°	90.0°
C3	C2	C1	H11	180.0°	90.0°
C3	C2	C1	H13	132.6°	90.0°
C1	C2	C3	H10	157.1°	90.0°
C2	C1	C6	H14	132.9°	90.0°
H4	C10	C11	H5	0.7°	90.0°
H10	C3	C2	H11	22.9°	90.0°
H11	C2	C1	H13	47.4°	90.0°
H13	C1	C6	H14	47.1°	90.0°

Release date:	2024-03-27
Definition date:	2023-04-01
Last modified:	2024-03-22
Release status:	REL
Processing site:	PDBJ
Derived from:	8ISM