A1CMD

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	O	doub	1.22Å	1.23Å
O1	C	sing	1.35Å	1.32Å
C1	C	sing	1.42Å	1.48Å
C1	C2	doub	1.35Å	1.35Å
C3	C2	sing	1.47Å	1.49Å
C3	C4	doub	1.40Å	1.40Å	Aromatic
C4	C5	sing	1.36Å	1.39Å	Aromatic
C5	C6	doub	1.41Å	1.39Å	Aromatic
C6	N	sing	1.34Å	1.40Å	Aromatic
N	C7	doub	1.29Å	1.31Å	Aromatic
N1	C7	sing	1.38Å	1.34Å
C8	N1	sing	1.47Å	1.46Å
C9	C8	sing	1.53Å	1.52Å
C7	S	sing	1.76Å	1.75Å	Aromatic
C6	C10	sing	1.40Å	1.40Å	Aromatic
S	C10	sing	1.76Å	1.73Å	Aromatic
C10	C11	doub	1.39Å	1.39Å	Aromatic
C11	C3	sing	1.40Å	1.39Å	Aromatic
C2	C12	sing	1.51Å	1.52Å
C12	C13	sing	1.54Å	1.51Å
C13	C14	sing	1.55Å	1.53Å
C14	C1	sing	1.51Å	1.51Å
N1	H3	sing	0.97Å	1.00Å
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C8	H4	sing	1.09Å	1.10Å
C8	H5	sing	1.09Å	1.10Å
C13	H12	sing	1.09Å	1.10Å
C13	H13	sing	1.09Å	1.10Å
O1	H	sing	0.97Å	0.95Å
C14	H14	sing	1.09Å	1.10Å
C14	H15	sing	1.09Å	1.10Å
C12	H10	sing	1.09Å	1.10Å
C12	H11	sing	1.09Å	1.10Å
C11	H9	sing	1.08Å	1.08Å
C9	H6	sing	1.09Å	1.10Å
C9	H7	sing	1.09Å	1.10Å
C9	H8	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	O1	122.4°	119.9°
O	C	C1	122.8°	120.1°
O1	C	C1	114.7°	120.0°
C	O1	H	109.5°	114.0°
C	C1	C2	130.6°	124.8°
C	C1	C14	117.9°	124.8°
C1	C2	C3	130.0°	124.8°
C1	C2	C12	110.7°	110.4°
C2	C1	C14	111.2°	110.4°
C2	C3	C4	120.2°	120.2°
C2	C3	C11	120.3°	120.2°
C3	C2	C12	119.3°	124.8°
C3	C4	C5	121.3°	120.5°
C4	C3	C11	119.5°	119.6°
C3	C4	H1	119.4°	119.7°
C4	C5	C6	119.4°	120.8°
C5	C4	H1	119.4°	119.8°
C4	C5	H2	120.3°	119.6°
C5	C6	N	125.7°	128.5°
C5	C6	C10	119.1°	118.6°
C6	C5	H2	120.3°	119.6°
C6	N	C7	109.5°	118.0°
N	C6	C10	115.3°	112.8°
N	C7	N1	123.8°	124.8°
N	C7	S	116.7°	110.4°
C7	N1	C8	124.5°	120.0°
N1	C7	S	119.5°	124.8°
C7	N1	H3	105.6°	120.0°
N1	C8	C9	111.2°	109.4°
C8	N1	H3	105.6°	120.0°
N1	C8	H4	109.0°	109.4°
N1	C8	H5	109.0°	109.5°
C9	C8	H4	109.0°	109.5°
C9	C8	H5	109.1°	109.5°
C8	C9	H6	109.5°	109.5°
C8	C9	H7	109.5°	109.5°
C8	C9	H8	109.5°	109.5°
C7	S	C10	88.4°	90.4°
C6	C10	S	110.0°	108.4°
C6	C10	C11	121.7°	120.5°
S	C10	C11	128.3°	131.1°
C10	C11	C3	119.0°	119.9°
C10	C11	H9	120.5°	120.1°
C3	C11	H9	120.5°	120.0°
C2	C12	C13	104.0°	105.0°
C2	C12	H10	110.8°	110.3°
C2	C12	H11	110.8°	110.4°
C12	C13	C14	106.8°	102.1°
C12	C13	H12	110.1°	110.9°
C12	C13	H13	110.1°	111.0°
C13	C12	H10	110.8°	110.4°
C13	C12	H11	110.8°	110.4°
C13	C14	C1	104.3°	104.9°
C14	C13	H12	110.1°	110.9°
C14	C13	H13	110.1°	110.9°
C13	C14	H14	110.8°	110.4°
C13	C14	H15	110.7°	110.3°
C1	C14	H14	110.8°	110.4°
C1	C14	H15	110.8°	110.3°
H4	C8	H5	109.5°	109.5°
H12	C13	H13	109.5°	110.8°
H14	C14	H15	109.5°	110.4°
H10	C12	H11	109.5°	110.3°
H6	C9	H7	109.5°	109.5°
H6	C9	H8	109.5°	109.5°
H7	C9	H8	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	O1	C1	176.9°	180.0°
O	C	C1	C2	91.5°	0.0°
O	C	C1	C14	96.0°	180.0°
O	C	O1	H	0.0°	0.0°
O1	C	C1	C2	91.6°	180.0°
O1	C	C1	C14	80.8°	0.0°
C	C1	C2	C14	172.8°	180.0°
C	C1	C2	C3	15.2°	0.0°
C	C1	C2	C12	166.7°	180.0°
C	C1	C14	C13	178.8°	163.2°
C1	C	O1	H	176.9°	180.0°
C	C1	C14	H14	62.0°	44.3°
C	C1	C14	H15	59.7°	78.0°
C1	C2	C3	C12	178.0°	179.9°
C1	C2	C3	C4	175.1°	115.0°
C1	C2	C3	C11	7.4°	64.5°
C1	C2	C12	C13	14.6°	16.7°
C2	C1	C14	C13	5.0°	16.7°
C2	C1	C14	H14	124.1°	135.7°
C2	C1	C14	H15	114.2°	102.0°
C1	C2	C12	H10	133.8°	102.1°
C1	C2	C12	H11	104.5°	135.7°
C2	C3	C4	C11	177.5°	179.5°
C2	C3	C4	C5	178.7°	180.0°
C2	C3	C11	C10	176.8°	180.0°
C3	C2	C12	C13	163.7°	163.2°
C3	C2	C1	C14	172.0°	179.9°
C2	C3	C4	H1	1.3°	0.3°
C3	C2	C12	H10	44.6°	77.9°
C3	C2	C12	H11	77.1°	44.2°
C2	C3	C11	H9	3.2°	0.2°
C3	C4	C5	H1	180.0°	179.7°
C3	C4	C5	C6	0.9°	0.3°
C4	C3	C11	C10	0.6°	0.5°
C4	C3	C2	C12	2.9°	65.0°
C3	C4	C5	H2	179.1°	179.8°
C4	C3	C11	H9	179.4°	179.7°
C4	C5	C6	H2	180.0°	179.9°
C4	C5	C6	N	179.6°	180.0°
C4	C5	C6	C10	1.2°	0.1°
C5	C4	C3	C11	1.2°	0.5°
C5	C6	N	C10	179.2°	179.9°
C5	C6	N	C7	177.9°	180.0°
C5	C6	C10	S	176.6°	180.0°
C5	C6	C10	C11	3.1°	0.0°
C6	C5	C4	H1	179.1°	180.0°
C6	N	C7	N1	178.0°	180.0°
C6	N	C7	S	0.6°	0.0°
N	C6	C10	S	2.7°	0.0°
N	C6	C10	C11	177.6°	180.0°
N	C6	C5	H2	0.4°	0.1°
N	C7	N1	S	178.5°	180.0°
N	C7	N1	C8	2.5°	0.3°
C7	N	C6	C10	1.4°	0.0°
N	C7	S	C10	1.8°	0.0°
N	C7	N1	H3	124.5°	180.0°
C7	N1	C8	H3	122.0°	179.7°
C7	N1	C8	C9	83.1°	180.0°
N1	C7	S	C10	176.9°	180.0°
C7	N1	C8	H4	156.6°	60.0°
C7	N1	C8	H5	37.2°	60.0°
N1	C8	C9	H4	120.3°	119.9°
N1	C8	C9	H5	120.2°	120.0°
C8	N1	C7	S	176.1°	179.7°
N1	C8	H4	H5	119.2°	120.0°
N1	C8	C9	H6	180.0°	60.0°
N1	C8	C9	H7	60.0°	60.0°
N1	C8	C9	H8	60.0°	179.9°
C9	C8	N1	H3	39.0°	0.3°
C9	C8	H4	H5	119.2°	120.0°
C8	C9	H6	H7	120.0°	120.0°
C8	C9	H6	H8	120.0°	120.0°
C8	C9	H7	H8	120.0°	119.9°
C7	S	C10	C6	2.4°	0.0°
C7	S	C10	C11	177.9°	180.0°
S	C7	N1	H3	54.0°	0.0°
C6	C10	S	C11	179.7°	180.0°
C6	C10	C11	C3	2.8°	0.2°
C10	C6	C5	H2	178.8°	180.0°
C6	C10	C11	H9	177.2°	179.9°
S	C10	C11	C3	176.9°	179.8°
S	C10	C11	H9	3.1°	0.1°
C10	C11	C3	H9	180.0°	179.8°
C11	C3	C2	C12	174.6°	115.4°
C11	C3	C4	H1	178.8°	179.8°
C2	C12	C13	H10	119.1°	118.9°
C2	C12	C13	H11	119.1°	119.0°
C2	C12	C13	C14	17.1°	25.4°
C12	C2	C1	C14	6.1°	0.0°
C2	C12	C13	H12	102.5°	143.6°
C2	C12	C13	H13	136.7°	92.7°
C2	C12	H10	H11	122.5°	122.2°
C12	C13	C14	H12	119.6°	118.2°
C12	C13	C14	H13	119.6°	118.2°
C12	C13	C14	C1	13.9°	25.4°
C12	C13	H12	H13	121.2°	123.7°
C12	C13	C14	H14	133.0°	144.3°
C12	C13	C14	H15	105.3°	93.4°
C13	C12	H10	H11	122.5°	122.2°
C13	C14	C1	H14	119.2°	118.9°
C13	C14	C1	H15	119.1°	118.8°
C14	C13	H12	H13	121.2°	123.6°
C13	C14	H14	H15	122.4°	122.2°
C14	C13	C12	H10	136.2°	93.4°
C14	C13	C12	H11	102.1°	144.4°
C1	C14	C13	H12	105.8°	143.6°
C1	C14	C13	H13	133.4°	92.8°
C1	C14	H14	H15	122.4°	122.2°
H3	N1	C8	H4	81.3°	120.2°
H3	N1	C8	H5	159.2°	119.7°
H1	C4	C5	H2	0.9°	0.1°
H4	C8	C9	H6	59.7°	179.9°
H4	C8	C9	H7	179.8°	59.9°
H4	C8	C9	H8	60.3°	60.0°
H5	C8	C9	H6	59.8°	60.0°
H5	C8	C9	H7	60.3°	179.9°
H5	C8	C9	H8	179.8°	60.1°
H12	C13	C14	H14	13.4°	97.4°
H12	C13	C14	H15	135.1°	24.9°
H12	C13	C12	H10	16.6°	24.8°
H12	C13	C12	H11	138.3°	97.3°
H13	C13	C14	H14	107.4°	26.1°
H13	C13	C14	H15	14.3°	148.4°
H13	C13	C12	H10	104.2°	148.4°
H13	C13	C12	H11	17.5°	26.3°
H6	C9	H7	H8	120.0°	120.0°

Release date:	2025-08-13
Definition date:	2025-08-05
Last modified:	2025-08-08
Release status:	REL
Processing site:	RCSB
Derived from:	7IK7