X56

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	0.00Å
C1	S1	sing	1.82Å	0.00Å
C1	N1	sing	1.50Å	0.00Å
C2	N2	sing	1.46Å	0.00Å
C2	C3	sing	1.52Å	0.00Å
N2	C9	sing	1.35Å	0.00Å
S1	C6	sing	1.82Å	0.00Å
O2	C8	doub	1.22Å	0.00Å
C6	C5	sing	1.49Å	0.00Å
N1	C3	sing	1.34Å	0.00Å
N1	C4	sing	1.41Å	0.00Å
C3	O1	doub	1.21Å	0.00Å
C12	N6	doub	1.31Å	0.00Å	Aromatic
C12	N3	sing	1.35Å	0.00Å	Aromatic
C8	O3	sing	1.35Å	0.00Å
C8	C4	sing	1.47Å	0.00Å
C9	O4	doub	1.21Å	0.00Å
C9	C10	sing	1.51Å	0.00Å
C4	C5	doub	1.33Å	0.00Å
C10	N3	sing	1.46Å	0.00Å
C5	C7	sing	1.51Å	0.00Å
N6	N7	sing	1.29Å	0.00Å	Aromatic
N3	N4	sing	1.29Å	0.00Å	Aromatic
N7	N4	doub	1.29Å	0.00Å	Aromatic
C7	S2	sing	1.81Å	0.00Å
S2	C11	sing	1.76Å	0.00Å
C11	S3	sing	1.77Å	0.00Å	Aromatic
C11	N5	doub	1.30Å	0.00Å	Aromatic
S3	C13	sing	1.77Å	0.00Å	Aromatic
N5	N8	sing	1.26Å	0.00Å	Aromatic
C13	N8	doub	1.29Å	0.00Å	Aromatic
C13	C14	sing	1.51Å	0.00Å
C1	H1	sing	1.09Å	0.00Å
C2	H2	sing	1.09Å	0.00Å
C6	H5	sing	1.09Å	0.00Å
C6	H6	sing	1.09Å	0.00Å
C7	H7	sing	1.09Å	0.00Å
C7	H8	sing	1.09Å	0.00Å
O3	H9	sing	0.97Å	0.00Å
N2	H10	sing	0.97Å	0.00Å
C10	H11	sing	1.09Å	0.00Å
C10	H12	sing	1.09Å	0.00Å
C12	H13	sing	1.08Å	0.00Å
C14	H14	sing	1.09Å	0.00Å
C14	H15	sing	1.09Å	0.00Å
C14	H16	sing	1.09Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	S1	90.0°	115.3°
C2	C1	N1	90.0°	85.5°
C1	C2	N2	90.0°	113.7°
C1	C2	C3	90.0°	86.8°
C2	C1	H1	90.0°	115.6°
C1	C2	H2	90.0°	113.7°
S1	C1	N1	90.0°	105.5°
C1	S1	C6	90.0°	100.7°
S1	C1	H1	90.0°	114.5°
C1	N1	C3	90.0°	94.7°
C1	N1	C4	90.0°	126.4°
N1	C1	H1	90.0°	116.7°
N2	C2	C3	90.0°	113.6°
C2	N2	C9	90.0°	120.0°
N2	C2	H2	90.0°	112.8°
C2	N2	H10	90.0°	120.0°
C2	C3	N1	90.0°	91.4°
C2	C3	O1	90.0°	134.4°
C3	C2	H2	90.0°	113.8°
N2	C9	O4	90.0°	120.0°
N2	C9	C10	90.0°	120.0°
C9	N2	H10	90.0°	120.0°
S1	C6	C5	90.0°	112.2°
S1	C6	H5	90.0°	108.9°
S1	C6	H6	90.0°	108.9°
O2	C8	O3	90.0°	120.0°
O2	C8	C4	90.0°	120.0°
C6	C5	C4	90.0°	128.4°
C6	C5	C7	90.0°	115.8°
C5	C6	H5	90.0°	108.9°
C5	C6	H6	90.0°	108.9°
C3	N1	C4	90.0°	138.4°
N1	C3	O1	90.0°	134.3°
N1	C4	C8	90.0°	120.0°
N1	C4	C5	90.0°	119.9°
N6	C12	N3	90.0°	106.7°
C12	N6	N7	90.0°	108.0°
N6	C12	H13	90.0°	126.6°
C12	N3	C10	90.0°	126.5°
C12	N3	N4	90.0°	107.1°
N3	C12	H13	90.0°	126.7°
O3	C8	C4	90.0°	120.0°
C8	O3	H9	90.0°	117.0°
C8	C4	C5	90.0°	120.0°
O4	C9	C10	90.0°	120.0°
C9	C10	N3	90.0°	109.4°
C9	C10	H11	90.0°	109.4°
C9	C10	H12	90.0°	109.5°
C4	C5	C7	90.0°	115.8°
C10	N3	N4	90.0°	126.5°
N3	C10	H11	90.0°	109.5°
N3	C10	H12	90.0°	109.5°
C5	C7	S2	90.0°	109.5°
C5	C7	H7	90.0°	109.5°
C5	C7	H8	90.0°	109.5°
N6	N7	N4	90.0°	109.4°
N3	N4	N7	90.0°	108.8°
C7	S2	C11	90.0°	100.0°
S2	C7	H7	90.0°	109.5°
S2	C7	H8	90.0°	109.5°
S2	C11	S3	90.0°	126.2°
S2	C11	N5	90.0°	126.2°
S3	C11	N5	90.0°	107.6°
C11	S3	C13	90.0°	88.9°
C11	N5	N8	90.0°	117.6°
S3	C13	N8	90.0°	107.9°
S3	C13	C14	90.0°	126.0°
N5	N8	C13	90.0°	118.0°
N8	C13	C14	90.0°	126.1°
C13	C14	H14	90.0°	109.5°
C13	C14	H15	90.0°	109.5°
C13	C14	H16	90.0°	109.4°
H5	C6	H6	90.0°	108.8°
H7	C7	H8	90.0°	109.5°
H11	C10	H12	90.0°	109.5°
H14	C14	H15	90.0°	109.5°
H14	C14	H16	90.0°	109.4°
H15	C14	H16	90.0°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	S1	N1	90.0°	92.4°
C2	C1	S1	H1	90.0°	137.8°
C2	C1	N1	H1	90.0°	116.4°
C1	C2	N2	C3	90.0°	97.2°
C1	C2	N2	H2	90.0°	131.3°
C1	C2	C3	H2	90.0°	114.5°
C1	C2	N2	C9	90.0°	155.0°
C2	C1	S1	C6	90.0°	145.3°
C2	C1	N1	C3	90.0°	10.0°
C2	C1	N1	C4	90.0°	162.9°
C1	C2	C3	O1	90.0°	170.1°
C1	C2	N2	H10	90.0°	25.0°
S1	C1	N1	H1	90.0°	128.5°
S1	C1	C2	N2	90.0°	0.6°
S1	C1	C2	C3	90.0°	113.9°
C1	S1	C6	C5	90.0°	42.8°
S1	C1	N1	C3	90.0°	125.1°
S1	C1	N1	C4	90.0°	47.8°
S1	C1	C2	H2	90.0°	131.5°
C1	S1	C6	H5	90.0°	77.9°
C1	S1	C6	H6	90.0°	163.5°
N1	C1	C2	N2	90.0°	105.6°
N1	C1	S1	C6	90.0°	52.9°
C1	N1	C3	C4	90.0°	171.4°
C1	N1	C3	O1	90.0°	169.9°
C1	N1	C4	C8	90.0°	160.4°
C1	N1	C4	C5	90.0°	19.5°
N1	C1	C2	H2	90.0°	123.4°
N2	C2	C3	H2	90.0°	131.0°
C2	N2	C9	H10	90.0°	180.0°
N2	C2	C3	N1	90.0°	104.7°
N2	C2	C3	O1	90.0°	75.4°
C2	N2	C9	O4	90.0°	0.0°
C2	N2	C9	C10	90.0°	180.0°
N2	C2	C1	H1	90.0°	136.8°
C3	C2	N2	C9	90.0°	107.8°
C2	C3	N1	O1	90.0°	179.9°
C2	C3	N1	C4	90.0°	161.4°
C3	C2	C1	H1	90.0°	108.7°
C3	C2	N2	H10	90.0°	72.2°
N2	C9	O4	C10	90.0°	180.0°
N2	C9	C10	N3	90.0°	180.0°
C9	N2	C2	H2	90.0°	23.7°
N2	C9	C10	H11	90.0°	60.0°
N2	C9	C10	H12	90.0°	60.0°
S1	C6	C5	H5	90.0°	120.7°
S1	C6	C5	H6	90.0°	120.7°
S1	C6	C5	C4	90.0°	19.9°
S1	C6	C5	C7	90.0°	160.0°
C6	S1	C1	H1	90.0°	76.9°
S1	C6	H5	H6	90.0°	118.6°
O2	C8	C4	N1	90.0°	87.1°
O2	C8	O3	C4	90.0°	180.0°
O2	C8	C4	C5	90.0°	92.8°
O2	C8	O3	H9	90.0°	0.1°
C6	C5	C4	N1	90.0°	2.4°
C6	C5	C4	C8	90.0°	177.5°
C6	C5	C4	C7	90.0°	179.9°
C6	C5	C7	S2	90.0°	78.0°
C5	C6	H5	H6	90.0°	118.6°
C6	C5	C7	H7	90.0°	42.0°
C6	C5	C7	H8	90.0°	162.0°
C3	N1	C4	C8	90.0°	30.3°
C3	N1	C4	C5	90.0°	149.8°
C3	N1	C1	H1	90.0°	106.4°
N1	C3	C2	H2	90.0°	124.3°
C4	N1	C3	O1	90.0°	18.7°
N1	C4	C8	O3	90.0°	92.9°
N1	C4	C8	C5	90.0°	179.9°
N1	C4	C5	C7	90.0°	177.5°
C4	N1	C1	H1	90.0°	80.7°
O1	C3	C2	H2	90.0°	55.6°
N6	C12	N3	H13	90.0°	180.0°
N6	C12	N3	C10	90.0°	180.0°
N6	C12	N3	N4	90.0°	0.2°
C12	N6	N7	N4	90.0°	0.0°
C12	N3	C10	C9	90.0°	125.2°
C12	N3	C10	N4	90.0°	179.7°
N3	C12	N6	N7	90.0°	0.1°
C12	N3	N4	N7	90.0°	0.2°
C12	N3	C10	H11	90.0°	5.3°
C12	N3	C10	H12	90.0°	114.8°
O3	C8	C4	C5	90.0°	87.1°
C8	C4	C5	C7	90.0°	2.6°
C4	C8	O3	H9	90.0°	180.0°
O4	C9	C10	N3	90.0°	0.0°
O4	C9	N2	H10	90.0°	180.0°
O4	C9	C10	H11	90.0°	120.0°
O4	C9	C10	H12	90.0°	120.0°
C9	C10	N3	H11	90.0°	119.9°
C9	C10	N3	H12	90.0°	120.0°
C9	C10	N3	N4	90.0°	55.0°
C10	C9	N2	H10	90.0°	0.0°
C9	C10	H11	H12	90.0°	120.0°
C4	C5	C7	S2	90.0°	102.1°
C4	C5	C6	H5	90.0°	100.8°
C4	C5	C6	H6	90.0°	140.6°
C4	C5	C7	H7	90.0°	137.9°
C4	C5	C7	H8	90.0°	17.9°
C10	N3	N4	N7	90.0°	180.0°
N3	C10	H11	H12	90.0°	120.0°
C10	N3	C12	H13	90.0°	0.0°
C5	C7	S2	H7	90.0°	120.0°
C5	C7	S2	H8	90.0°	120.0°
C5	C7	S2	C11	90.0°	180.0°
C7	C5	C6	H5	90.0°	79.3°
C7	C5	C6	H6	90.0°	39.3°
C5	C7	H7	H8	90.0°	120.0°
N6	N7	N4	N3	90.0°	0.1°
N7	N6	C12	H13	90.0°	179.8°
N4	N3	C10	H11	90.0°	175.0°
N4	N3	C10	H12	90.0°	64.9°
N4	N3	C12	H13	90.0°	179.8°
C7	S2	C11	S3	90.0°	180.0°
C7	S2	C11	N5	90.0°	0.3°
S2	C7	H7	H8	90.0°	120.0°
S2	C11	S3	N5	90.0°	179.7°
S2	C11	S3	C13	90.0°	179.7°
S2	C11	N5	N8	90.0°	179.7°
C11	S2	C7	H7	90.0°	60.0°
C11	S2	C7	H8	90.0°	60.0°
S3	C11	N5	N8	90.0°	0.0°
C11	S3	C13	N8	90.0°	0.0°
C11	S3	C13	C14	90.0°	180.0°
N5	C11	S3	C13	90.0°	0.0°
C11	N5	N8	C13	90.0°	0.0°
S3	C13	N8	N5	90.0°	0.0°
S3	C13	N8	C14	90.0°	180.0°
S3	C13	C14	H14	90.0°	90.1°
S3	C13	C14	H15	90.0°	30.0°
S3	C13	C14	H16	90.0°	150.0°
N5	N8	C13	C14	90.0°	179.9°
N8	C13	C14	H14	90.0°	90.0°
N8	C13	C14	H15	90.0°	150.0°
N8	C13	C14	H16	90.0°	30.0°
C13	C14	H14	H15	90.0°	120.0°
C13	C14	H14	H16	90.0°	120.0°
C13	C14	H15	H16	90.0°	120.0°
H1	C1	C2	H2	90.0°	5.9°
H2	C2	N2	H10	90.0°	156.3°
H14	C14	H15	H16	90.0°	120.0°

Release date:	2024-08-07
Definition date:	2023-10-30
Last modified:	2024-08-02
Release status:	REL
Processing site:	PDBC